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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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/Seq3-450741ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq3-450741ce/inputs/seq.fa: 1 curr_seq: _AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUAUAUCAACCUCUUCAGGUUUGCUUGUCGAGUGUUGGGUGUGGGGGUAUUCUUCUUGCUGGUCUCUCUUCGAGGUCAGCUCCCCUGAAAUAUAUUACCGGGACAAUUUGUUGACCGUUCAUUGGUGUGAUAACUAUCUACGCUAUUGAACGUGAGGCAGGUUCAGCUUCUAACAGUCCAUUGACUUGGACAAAUCUUUCAUUA 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 204 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: 1025 n_atoms_counter: 1025 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((..((((....))))..))).))))).(((((((((.........(((((((((.....)))))))))((((...............)))).((((((((...((((((.(((((((((....))).)))))).))))))...))))))))..)))))).)))(((((......)))))............._ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 58, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 83, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 82, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 81, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 80, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 130, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 129, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 128, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 127, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 126, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 125, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 124, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 123, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 122, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 120, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 119, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 118, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 117, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 116, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 115, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 111, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 110, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 109, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 108, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 107, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 106, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 105, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 104, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 47, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 46, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 45, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 44, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 43, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 42, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 41, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 40, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 39, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 179, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 178, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 177, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 176, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 175, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 204.000000 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: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_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: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (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: 1 Temperature: 1.200000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_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: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 5956.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5956.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469818 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -794.007895 where: bonds (distance) C4'-P energy: -198.202 bonds (distance) P-C4' energy: -183.404 flat angles C4'-P-C4' energy: -149.782 flat angles P-C4'-P energy: -171.334 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 6781.220 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1137.490044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.490044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.435802 (E_RNA) where: Base-Base interactions energy: -794.717 where: short stacking energy: -362.637 Base-Backbone interact. energy: 0.616 local terms energy: -518.334876 where: bonds (distance) C4'-P energy: -135.260 bonds (distance) P-C4' energy: -119.849 flat angles C4'-P-C4' energy: -104.497 flat angles P-C4'-P energy: -66.565 tors. eta vs tors. theta energy: -92.164 Dist. restrs. and SS energy: 174.946 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1113.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.130596 (E_RNA) where: Base-Base interactions energy: -788.292 where: short stacking energy: -367.981 Base-Backbone interact. energy: -0.868 local terms energy: -521.971293 where: bonds (distance) C4'-P energy: -121.394 bonds (distance) P-C4' energy: -122.682 flat angles C4'-P-C4' energy: -115.843 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: 197.247 (S_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: -1066.545220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.545220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.130946 (E_RNA) where: Base-Base interactions energy: -721.437 where: short stacking energy: -297.040 Base-Backbone interact. energy: 2.482 local terms energy: -479.175671 where: bonds (distance) C4'-P energy: -117.473 bonds (distance) P-C4' energy: -118.040 flat angles C4'-P-C4' energy: -106.016 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: 131.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1052.640322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.640322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.710278 (E_RNA) where: Base-Base interactions energy: -701.815 where: short stacking energy: -293.725 Base-Backbone interact. energy: -2.453 local terms energy: -469.441874 where: bonds (distance) C4'-P energy: -114.113 bonds (distance) P-C4' energy: -122.155 flat angles C4'-P-C4' energy: -101.968 flat angles P-C4'-P energy: -66.473 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: 121.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -992.058312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.058312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.348540 (E_RNA) where: Base-Base interactions energy: -643.231 where: short stacking energy: -292.288 Base-Backbone interact. energy: 2.164 local terms energy: -451.281706 where: bonds (distance) C4'-P energy: -109.863 bonds (distance) P-C4' energy: -113.614 flat angles C4'-P-C4' energy: -109.348 flat angles P-C4'-P energy: -61.746 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 100.290 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -866.731045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.731045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.086560 (E_RNA) where: Base-Base interactions energy: -565.969 where: short stacking energy: -275.259 Base-Backbone interact. energy: -1.405 local terms energy: -428.712527 where: bonds (distance) C4'-P energy: -121.332 bonds (distance) P-C4' energy: -115.674 flat angles C4'-P-C4' energy: -81.725 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 129.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1024.430966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.430966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.211428 (E_RNA) where: Base-Base interactions energy: -663.579 where: short stacking energy: -286.894 Base-Backbone interact. energy: -2.897 local terms energy: -455.735813 where: bonds (distance) C4'-P energy: -103.241 bonds (distance) P-C4' energy: -106.001 flat angles C4'-P-C4' energy: -112.462 flat angles P-C4'-P energy: -65.600 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 97.780 (S_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: -909.653241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.653241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.791349 (E_RNA) where: Base-Base interactions energy: -599.338 where: short stacking energy: -275.402 Base-Backbone interact. energy: -0.191 local terms energy: -442.262906 where: bonds (distance) C4'-P energy: -105.915 bonds (distance) P-C4' energy: -105.758 flat angles C4'-P-C4' energy: -108.048 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 132.138 (S_DIST_RNA) chem. 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: -805.326830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.326830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.105769 (E_RNA) where: Base-Base interactions energy: -564.739 where: short stacking energy: -266.596 Base-Backbone interact. energy: -1.014 local terms energy: -384.352495 where: bonds (distance) C4'-P energy: -78.195 bonds (distance) P-C4' energy: -88.026 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 144.779 (S_DIST_RNA) chem. 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: -836.706843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.706843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.212116 (E_RNA) where: Base-Base interactions energy: -568.335 where: short stacking energy: -247.002 Base-Backbone interact. energy: 7.822 local terms energy: -394.699531 where: bonds (distance) C4'-P energy: -112.148 bonds (distance) P-C4' energy: -99.600 flat angles C4'-P-C4' energy: -94.332 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 118.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1524.456375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.456375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.606941 (E_RNA) where: Base-Base interactions energy: -1022.810 where: short stacking energy: -431.737 Base-Backbone interact. energy: 6.724 local terms energy: -566.520918 where: bonds (distance) C4'-P energy: -125.929 bonds (distance) P-C4' energy: -129.656 flat angles C4'-P-C4' energy: -123.281 flat angles P-C4'-P energy: -77.706 tors. eta vs tors. theta energy: -109.950 Dist. restrs. and SS energy: 58.151 (S_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: -1331.482503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.482503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.372580 (E_RNA) where: Base-Base interactions energy: -917.694 where: short stacking energy: -387.340 Base-Backbone interact. energy: -2.417 local terms energy: -532.260906 where: bonds (distance) C4'-P energy: -126.899 bonds (distance) P-C4' energy: -122.246 flat angles C4'-P-C4' energy: -112.947 flat angles P-C4'-P energy: -82.876 tors. eta vs tors. theta energy: -87.294 Dist. restrs. and SS energy: 120.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1268.296580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.296580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.569301 (E_RNA) where: Base-Base interactions energy: -853.923 where: short stacking energy: -354.180 Base-Backbone interact. energy: -2.722 local terms energy: -490.924256 where: bonds (distance) C4'-P energy: -114.606 bonds (distance) P-C4' energy: -129.167 flat angles C4'-P-C4' energy: -117.980 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: 79.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1343.537370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.537370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.021635 (E_RNA) where: Base-Base interactions energy: -900.434 where: short stacking energy: -356.976 Base-Backbone interact. energy: 0.950 local terms energy: -498.536899 where: bonds (distance) C4'-P energy: -119.486 bonds (distance) P-C4' energy: -108.196 flat angles C4'-P-C4' energy: -111.582 flat angles P-C4'-P energy: -81.616 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: 54.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1138.547883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.547883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.452278 (E_RNA) where: Base-Base interactions energy: -779.692 where: short stacking energy: -304.006 Base-Backbone interact. energy: -0.657 local terms energy: -421.102990 where: bonds (distance) C4'-P energy: -101.699 bonds (distance) P-C4' energy: -98.896 flat angles C4'-P-C4' energy: -96.902 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 62.904 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1317.279139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.279139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.844121 (E_RNA) where: Base-Base interactions energy: -878.814 where: short stacking energy: -372.174 Base-Backbone interact. energy: 0.994 local terms energy: -501.024060 where: bonds (distance) C4'-P energy: -97.043 bonds (distance) P-C4' energy: -114.776 flat angles C4'-P-C4' energy: -123.933 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -101.645 Dist. restrs. and SS energy: 61.565 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1017.800920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.800920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.878824 (E_RNA) where: Base-Base interactions energy: -659.209 where: short stacking energy: -299.818 Base-Backbone interact. energy: -2.155 local terms energy: -430.514437 where: bonds (distance) C4'-P energy: -112.438 bonds (distance) P-C4' energy: -90.974 flat angles C4'-P-C4' energy: -104.632 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 74.078 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1132.778166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.131040 (E_RNA) where: Base-Base interactions energy: -736.769 where: short stacking energy: -340.871 Base-Backbone interact. energy: -0.374 local terms energy: -455.988350 where: bonds (distance) C4'-P energy: -106.339 bonds (distance) P-C4' energy: -111.305 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -67.602 tors. eta vs tors. theta energy: -82.093 Dist. restrs. and SS energy: 60.353 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1060.785845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.785845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.203299 (E_RNA) where: Base-Base interactions energy: -704.554 where: short stacking energy: -308.355 Base-Backbone interact. energy: -1.260 local terms energy: -422.389446 where: bonds (distance) C4'-P energy: -122.784 bonds (distance) P-C4' energy: -89.588 flat angles C4'-P-C4' energy: -102.831 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 67.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1059.632610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.632610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.520558 (E_RNA) where: Base-Base interactions energy: -735.831 where: short stacking energy: -311.561 Base-Backbone interact. energy: 0.070 local terms energy: -384.759615 where: bonds (distance) C4'-P energy: -88.209 bonds (distance) P-C4' energy: -107.649 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -61.722 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 60.888 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1626.366439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.366439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.075810 (E_RNA) where: Base-Base interactions energy: -1069.179 where: short stacking energy: -452.863 Base-Backbone interact. energy: -2.350 local terms energy: -602.546483 where: bonds (distance) C4'-P energy: -124.762 bonds (distance) P-C4' energy: -141.808 flat angles C4'-P-C4' energy: -132.588 flat angles P-C4'-P energy: -89.553 tors. eta vs tors. theta energy: -113.835 Dist. restrs. and SS energy: 47.709 (S_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: -1564.593593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.593593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.636570 (E_RNA) where: Base-Base interactions energy: -1086.644 where: short stacking energy: -460.001 Base-Backbone interact. energy: -4.476 local terms energy: -532.515942 where: bonds (distance) C4'-P energy: -104.952 bonds (distance) P-C4' energy: -138.041 flat angles C4'-P-C4' energy: -110.409 flat angles P-C4'-P energy: -82.118 tors. eta vs tors. theta energy: -96.996 Dist. restrs. and SS energy: 59.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1447.065270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.065270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.650617 (E_RNA) where: Base-Base interactions energy: -971.098 where: short stacking energy: -416.177 Base-Backbone interact. energy: -1.508 local terms energy: -518.044759 where: bonds (distance) C4'-P energy: -107.821 bonds (distance) P-C4' energy: -119.271 flat angles C4'-P-C4' energy: -126.809 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: 43.585 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1369.242742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.242742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.579623 (E_RNA) where: Base-Base interactions energy: -911.083 where: short stacking energy: -375.455 Base-Backbone interact. energy: -3.053 local terms energy: -516.443557 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -121.274 flat angles C4'-P-C4' energy: -106.289 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -84.984 Dist. restrs. and SS energy: 61.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1467.021289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.021289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.762617 (E_RNA) where: Base-Base interactions energy: -950.793 where: short stacking energy: -391.436 Base-Backbone interact. energy: -4.564 local terms energy: -546.405460 where: bonds (distance) C4'-P energy: -124.288 bonds (distance) P-C4' energy: -114.980 flat angles C4'-P-C4' energy: -118.982 flat angles P-C4'-P energy: -82.234 tors. eta vs tors. theta energy: -105.921 Dist. restrs. and SS energy: 34.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1263.687458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.687458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.908545 (E_RNA) where: Base-Base interactions energy: -841.419 where: short stacking energy: -365.152 Base-Backbone interact. energy: -4.817 local terms energy: -467.672361 where: bonds (distance) C4'-P energy: -109.972 bonds (distance) P-C4' energy: -104.309 flat angles C4'-P-C4' energy: -94.958 flat angles P-C4'-P energy: -68.137 tors. eta vs tors. theta energy: -90.296 Dist. restrs. and SS energy: 50.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1246.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.550045 (E_RNA) where: Base-Base interactions energy: -829.102 where: short stacking energy: -352.822 Base-Backbone interact. energy: -2.206 local terms energy: -473.241949 where: bonds (distance) C4'-P energy: -102.940 bonds (distance) P-C4' energy: -113.624 flat angles C4'-P-C4' energy: -121.682 flat angles P-C4'-P energy: -77.717 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 58.232 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1086.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.397391 (E_RNA) where: Base-Base interactions energy: -722.514 where: short stacking energy: -313.307 Base-Backbone interact. energy: 0.817 local terms energy: -417.700805 where: bonds (distance) C4'-P energy: -88.115 bonds (distance) P-C4' energy: -92.512 flat angles C4'-P-C4' energy: -99.813 flat angles P-C4'-P energy: -72.366 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 52.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1217.369583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.369583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.718958 (E_RNA) where: Base-Base interactions energy: -820.599 where: short stacking energy: -349.891 Base-Backbone interact. energy: -0.160 local terms energy: -424.960059 where: bonds (distance) C4'-P energy: -92.652 bonds (distance) P-C4' energy: -99.062 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -63.913 tors. eta vs tors. theta energy: -81.182 Dist. restrs. and SS energy: 28.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1127.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.921782 (E_RNA) where: Base-Base interactions energy: -767.432 where: short stacking energy: -310.412 Base-Backbone interact. energy: -2.745 local terms energy: -404.744689 where: bonds (distance) C4'-P energy: -112.505 bonds (distance) P-C4' energy: -91.986 flat angles C4'-P-C4' energy: -95.111 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 47.582 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1641.314167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.314167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.361193 (E_RNA) where: Base-Base interactions energy: -1078.642 where: short stacking energy: -454.620 Base-Backbone interact. energy: -2.045 local terms energy: -598.674547 where: bonds (distance) C4'-P energy: -122.378 bonds (distance) P-C4' energy: -131.881 flat angles C4'-P-C4' energy: -134.523 flat angles P-C4'-P energy: -95.597 tors. eta vs tors. theta energy: -114.296 Dist. restrs. and SS energy: 38.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1562.224431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.224431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.602495 (E_RNA) where: Base-Base interactions energy: -1046.592 where: short stacking energy: -457.844 Base-Backbone interact. energy: 0.085 local terms energy: -578.095187 where: bonds (distance) C4'-P energy: -120.457 bonds (distance) P-C4' energy: -131.336 flat angles C4'-P-C4' energy: -130.350 flat angles P-C4'-P energy: -86.291 tors. eta vs tors. theta energy: -109.661 Dist. restrs. and SS energy: 62.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1610.013632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.013632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.707958 (E_RNA) where: Base-Base interactions energy: -1054.666 where: short stacking energy: -474.213 Base-Backbone interact. energy: 0.114 local terms energy: -582.155641 where: bonds (distance) C4'-P energy: -115.781 bonds (distance) P-C4' energy: -111.715 flat angles C4'-P-C4' energy: -132.319 flat angles P-C4'-P energy: -94.301 tors. eta vs tors. theta energy: -128.039 Dist. restrs. and SS energy: 26.694 (S_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: 5 Temperature: 1.050000 Total energy: -1574.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.039480 (E_RNA) where: Base-Base interactions energy: -1024.096 where: short stacking energy: -441.076 Base-Backbone interact. energy: -4.073 local terms energy: -566.870247 where: bonds (distance) C4'-P energy: -116.955 bonds (distance) P-C4' energy: -124.919 flat angles C4'-P-C4' energy: -124.538 flat angles P-C4'-P energy: -78.825 tors. eta vs tors. theta energy: -121.633 Dist. restrs. and SS energy: 20.534 (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: 5 Temperature: 1.100000 Total energy: -1374.018738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.018738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.231364 (E_RNA) where: Base-Base interactions energy: -910.222 where: short stacking energy: -370.258 Base-Backbone interact. energy: -2.631 local terms energy: -503.378853 where: bonds (distance) C4'-P energy: -113.748 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -90.928 Dist. restrs. and SS energy: 42.213 (S_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: -1411.857936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.857936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.617535 (E_RNA) where: Base-Base interactions energy: -959.111 where: short stacking energy: -393.929 Base-Backbone interact. energy: -2.586 local terms energy: -489.920254 where: bonds (distance) C4'-P energy: -100.987 bonds (distance) P-C4' energy: -122.884 flat angles C4'-P-C4' energy: -107.643 flat angles P-C4'-P energy: -75.647 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: 39.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1274.713623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.713623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.439017 (E_RNA) where: Base-Base interactions energy: -848.608 where: short stacking energy: -363.389 Base-Backbone interact. energy: 3.170 local terms energy: -463.001008 where: bonds (distance) C4'-P energy: -109.211 bonds (distance) P-C4' energy: -113.617 flat angles C4'-P-C4' energy: -101.998 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: 33.725 (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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1349.686374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.686374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.651916 (E_RNA) where: Base-Base interactions energy: -910.512 where: short stacking energy: -383.685 Base-Backbone interact. energy: 3.144 local terms energy: -478.284310 where: bonds (distance) C4'-P energy: -100.319 bonds (distance) P-C4' energy: -106.431 flat angles C4'-P-C4' energy: -107.506 flat angles P-C4'-P energy: -76.633 tors. eta vs tors. theta energy: -87.396 Dist. restrs. and SS energy: 35.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1142.375034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.375034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.988073 (E_RNA) where: Base-Base interactions energy: -769.856 where: short stacking energy: -315.226 Base-Backbone interact. energy: -3.895 local terms energy: -412.237769 where: bonds (distance) C4'-P energy: -84.184 bonds (distance) P-C4' energy: -92.099 flat angles C4'-P-C4' energy: -105.898 flat angles P-C4'-P energy: -59.719 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 43.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1212.451836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.451836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.478030 (E_RNA) where: Base-Base interactions energy: -842.040 where: short stacking energy: -361.406 Base-Backbone interact. energy: -0.496 local terms energy: -422.941715 where: bonds (distance) C4'-P energy: -76.495 bonds (distance) P-C4' energy: -98.943 flat angles C4'-P-C4' energy: -101.938 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -91.132 Dist. restrs. and SS energy: 53.026 (S_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: 6 Temperature: 0.900000 Total energy: -1603.955376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.955376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.096259 (E_RNA) where: Base-Base interactions energy: -1095.748 where: short stacking energy: -483.872 Base-Backbone interact. energy: -2.512 local terms energy: -569.836321 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -120.759 flat angles C4'-P-C4' energy: -113.851 flat angles P-C4'-P energy: -90.435 tors. eta vs tors. theta energy: -116.156 Dist. restrs. and SS energy: 64.141 (S_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: -1647.279471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.279471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.034796 (E_RNA) where: Base-Base interactions energy: -1072.993 where: short stacking energy: -468.881 Base-Backbone interact. energy: -3.603 local terms energy: -616.439546 where: bonds (distance) C4'-P energy: -125.661 bonds (distance) P-C4' energy: -135.152 flat angles C4'-P-C4' energy: -125.908 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -137.598 Dist. restrs. and SS energy: 45.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1732.151387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.151387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.480972 (E_RNA) where: Base-Base interactions energy: -1194.816 where: short stacking energy: -495.663 Base-Backbone interact. energy: -2.042 local terms energy: -563.622865 where: bonds (distance) C4'-P energy: -118.241 bonds (distance) P-C4' energy: -117.056 flat angles C4'-P-C4' energy: -121.508 flat angles P-C4'-P energy: -75.354 tors. eta vs tors. theta energy: -131.464 Dist. restrs. and SS energy: 28.330 (S_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: 6 Temperature: 1.050000 Total energy: -1593.763196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.763196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.352758 (E_RNA) where: Base-Base interactions energy: -1061.601 where: short stacking energy: -445.354 Base-Backbone interact. energy: -0.901 local terms energy: -563.850756 where: bonds (distance) C4'-P energy: -117.676 bonds (distance) P-C4' energy: -110.944 flat angles C4'-P-C4' energy: -124.210 flat angles P-C4'-P energy: -86.019 tors. eta vs tors. theta energy: -125.002 Dist. restrs. and SS energy: 32.590 (S_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: -1517.720169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.406397 (E_RNA) where: Base-Base interactions energy: -1018.832 where: short stacking energy: -424.965 Base-Backbone interact. energy: -1.427 local terms energy: -531.147159 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -124.661 flat angles C4'-P-C4' energy: -129.261 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -105.349 Dist. restrs. and SS energy: 33.686 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1354.298022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.298022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.907712 (E_RNA) where: Base-Base interactions energy: -869.853 where: short stacking energy: -352.863 Base-Backbone interact. energy: -4.115 local terms energy: -522.940505 where: bonds (distance) C4'-P energy: -114.397 bonds (distance) P-C4' energy: -130.056 flat angles C4'-P-C4' energy: -106.099 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -98.626 Dist. restrs. and SS energy: 42.610 (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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1499.480949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.480949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.796900 (E_RNA) where: Base-Base interactions energy: -1043.624 where: short stacking energy: -443.267 Base-Backbone interact. energy: -0.144 local terms energy: -475.028764 where: bonds (distance) C4'-P energy: -87.104 bonds (distance) P-C4' energy: -105.458 flat angles C4'-P-C4' energy: -98.138 flat angles P-C4'-P energy: -71.406 tors. eta vs tors. theta energy: -112.923 Dist. restrs. and SS energy: 19.316 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1299.740880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.740880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.735585 (E_RNA) where: Base-Base interactions energy: -871.445 where: short stacking energy: -379.296 Base-Backbone interact. energy: 1.893 local terms energy: -470.183673 where: bonds (distance) C4'-P energy: -100.599 bonds (distance) P-C4' energy: -112.755 flat angles C4'-P-C4' energy: -102.492 flat angles P-C4'-P energy: -75.821 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: 39.995 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1377.963200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.963200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.690773 (E_RNA) where: Base-Base interactions energy: -928.826 where: short stacking energy: -391.957 Base-Backbone interact. energy: 1.132 local terms energy: -476.995855 where: bonds (distance) C4'-P energy: -108.200 bonds (distance) P-C4' energy: -114.046 flat angles C4'-P-C4' energy: -113.726 flat angles P-C4'-P energy: -60.936 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: 26.728 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1171.113647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.113647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.457593 (E_RNA) where: Base-Base interactions energy: -783.018 where: short stacking energy: -307.156 Base-Backbone interact. energy: -0.274 local terms energy: -425.165179 where: bonds (distance) C4'-P energy: -101.947 bonds (distance) P-C4' energy: -105.526 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -60.699 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 37.344 (S_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: 7 Temperature: 0.900000 Total energy: -1664.208761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.208761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.096010 (E_RNA) where: Base-Base interactions energy: -1134.684 where: short stacking energy: -449.056 Base-Backbone interact. energy: -2.749 local terms energy: -561.663255 where: bonds (distance) C4'-P energy: -130.128 bonds (distance) P-C4' energy: -117.791 flat angles C4'-P-C4' energy: -138.114 flat angles P-C4'-P energy: -77.880 tors. eta vs tors. theta energy: -97.750 Dist. restrs. and SS energy: 34.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1879.809577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.809577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.631610 (E_RNA) where: Base-Base interactions energy: -1269.150 where: short stacking energy: -535.152 Base-Backbone interact. energy: -5.810 local terms energy: -632.671732 where: bonds (distance) C4'-P energy: -128.320 bonds (distance) P-C4' energy: -109.122 flat angles C4'-P-C4' energy: -126.285 flat angles P-C4'-P energy: -102.530 tors. eta vs tors. theta energy: -166.415 Dist. restrs. and SS energy: 27.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1658.464003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.464003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.839362 (E_RNA) where: Base-Base interactions energy: -1110.416 where: short stacking energy: -440.980 Base-Backbone interact. energy: -1.938 local terms energy: -584.485224 where: bonds (distance) C4'-P energy: -118.509 bonds (distance) P-C4' energy: -125.503 flat angles C4'-P-C4' energy: -133.487 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -134.199 Dist. restrs. and SS energy: 38.375 (S_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: 7 Temperature: 1.050000 Total energy: -1604.080449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.080449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.982357 (E_RNA) where: Base-Base interactions energy: -1073.612 where: short stacking energy: -459.638 Base-Backbone interact. energy: -4.505 local terms energy: -546.865724 where: bonds (distance) C4'-P energy: -118.724 bonds (distance) P-C4' energy: -119.909 flat angles C4'-P-C4' energy: -116.597 flat angles P-C4'-P energy: -80.725 tors. eta vs tors. theta energy: -110.910 Dist. restrs. and SS energy: 20.902 (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: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1515.298142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.298142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.605747 (E_RNA) where: Base-Base interactions energy: -1020.513 where: short stacking energy: -440.560 Base-Backbone interact. energy: -2.959 local terms energy: -513.133941 where: bonds (distance) C4'-P energy: -108.206 bonds (distance) P-C4' energy: -112.901 flat angles C4'-P-C4' energy: -103.930 flat angles P-C4'-P energy: -78.187 tors. eta vs tors. theta energy: -109.910 Dist. restrs. and SS energy: 21.308 (S_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: 7 Temperature: 1.150000 Total energy: -1614.488233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.488233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.060035 (E_RNA) where: Base-Base interactions energy: -1122.099 where: short stacking energy: -457.491 Base-Backbone interact. energy: 1.827 local terms energy: -503.787575 where: bonds (distance) C4'-P energy: -92.867 bonds (distance) P-C4' energy: -114.236 flat angles C4'-P-C4' energy: -116.057 flat angles P-C4'-P energy: -71.150 tors. eta vs tors. theta energy: -109.478 Dist. restrs. and SS energy: 9.572 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1401.814993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.814993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.953031 (E_RNA) where: Base-Base interactions energy: -974.563 where: short stacking energy: -417.712 Base-Backbone interact. energy: 0.987 local terms energy: -458.376464 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -104.553 flat angles C4'-P-C4' energy: -95.246 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -113.145 Dist. restrs. and SS energy: 30.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1534.727187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.727187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.603431 (E_RNA) where: Base-Base interactions energy: -1023.768 where: short stacking energy: -432.311 Base-Backbone interact. energy: -4.665 local terms energy: -517.170502 where: bonds (distance) C4'-P energy: -111.673 bonds (distance) P-C4' energy: -97.770 flat angles C4'-P-C4' energy: -110.963 flat angles P-C4'-P energy: -75.284 tors. eta vs tors. theta energy: -121.481 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1305.084190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.084190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.125449 (E_RNA) where: Base-Base interactions energy: -893.880 where: short stacking energy: -361.824 Base-Backbone interact. energy: 4.637 local terms energy: -442.882663 where: bonds (distance) C4'-P energy: -108.782 bonds (distance) P-C4' energy: -108.997 flat angles C4'-P-C4' energy: -95.628 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -83.512 Dist. restrs. and SS energy: 27.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1173.449112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.449112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.242880 (E_RNA) where: Base-Base interactions energy: -794.161 where: short stacking energy: -328.064 Base-Backbone interact. energy: 1.981 local terms energy: -411.062464 where: bonds (distance) C4'-P energy: -103.457 bonds (distance) P-C4' energy: -101.578 flat angles C4'-P-C4' energy: -84.104 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 29.794 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1954.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.261966 (E_RNA) where: Base-Base interactions energy: -1336.893 where: short stacking energy: -564.944 Base-Backbone interact. energy: -2.321 local terms energy: -636.048088 where: bonds (distance) C4'-P energy: -118.884 bonds (distance) P-C4' energy: -121.224 flat angles C4'-P-C4' energy: -134.774 flat angles P-C4'-P energy: -90.092 tors. eta vs tors. theta energy: -171.074 Dist. restrs. and SS energy: 20.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1624.313334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.313334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.303452 (E_RNA) where: Base-Base interactions energy: -1098.757 where: short stacking energy: -447.387 Base-Backbone interact. energy: -2.174 local terms energy: -560.372544 where: bonds (distance) C4'-P energy: -116.116 bonds (distance) P-C4' energy: -117.636 flat angles C4'-P-C4' energy: -130.404 flat angles P-C4'-P energy: -83.887 tors. eta vs tors. theta energy: -112.329 Dist. restrs. and SS energy: 36.990 (S_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: 8 Temperature: 1.000000 Total energy: -1670.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.127896 (E_RNA) where: Base-Base interactions energy: -1134.456 where: short stacking energy: -464.567 Base-Backbone interact. energy: -2.277 local terms energy: -557.395201 where: bonds (distance) C4'-P energy: -111.751 bonds (distance) P-C4' energy: -101.128 flat angles C4'-P-C4' energy: -133.191 flat angles P-C4'-P energy: -87.425 tors. eta vs tors. theta energy: -123.900 Dist. restrs. and SS energy: 23.302 (S_DIST_RNA) chem. 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: -1637.879850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.879850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.490133 (E_RNA) where: Base-Base interactions energy: -1108.962 where: short stacking energy: -460.383 Base-Backbone interact. energy: -1.315 local terms energy: -557.213048 where: bonds (distance) C4'-P energy: -117.553 bonds (distance) P-C4' energy: -121.535 flat angles C4'-P-C4' energy: -128.982 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -116.824 Dist. restrs. and SS energy: 29.610 (S_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: 8 Temperature: 1.100000 Total energy: -1541.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.286998 (E_RNA) where: Base-Base interactions energy: -1055.314 where: short stacking energy: -444.304 Base-Backbone interact. energy: -0.826 local terms energy: -513.147167 where: bonds (distance) C4'-P energy: -100.089 bonds (distance) P-C4' energy: -109.170 flat angles C4'-P-C4' energy: -127.903 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -114.710 Dist. restrs. and SS energy: 28.191 (S_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: 8 Temperature: 1.150000 Total energy: -1633.498652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.498652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.980051 (E_RNA) where: Base-Base interactions energy: -1101.250 where: short stacking energy: -476.852 Base-Backbone interact. energy: -2.844 local terms energy: -544.886046 where: bonds (distance) C4'-P energy: -98.449 bonds (distance) P-C4' energy: -125.725 flat angles C4'-P-C4' energy: -136.562 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -118.671 Dist. restrs. and SS energy: 15.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1576.037519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.037519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.937274 (E_RNA) where: Base-Base interactions energy: -1082.006 where: short stacking energy: -441.631 Base-Backbone interact. energy: -2.772 local terms energy: -507.159350 where: bonds (distance) C4'-P energy: -107.101 bonds (distance) P-C4' energy: -108.454 flat angles C4'-P-C4' energy: -117.513 flat angles P-C4'-P energy: -76.425 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: 15.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1359.491480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.491480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.103496 (E_RNA) where: Base-Base interactions energy: -924.478 where: short stacking energy: -386.058 Base-Backbone interact. energy: -2.839 local terms energy: -460.786884 where: bonds (distance) C4'-P energy: -99.227 bonds (distance) P-C4' energy: -93.074 flat angles C4'-P-C4' energy: -117.874 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: 28.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1393.310918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.310918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.495045 (E_RNA) where: Base-Base interactions energy: -978.845 where: short stacking energy: -395.468 Base-Backbone interact. energy: -0.444 local terms energy: -431.205455 where: bonds (distance) C4'-P energy: -92.697 bonds (distance) P-C4' energy: -89.607 flat angles C4'-P-C4' energy: -105.539 flat angles P-C4'-P energy: -61.379 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: 17.184 (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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1276.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.809101 (E_RNA) where: Base-Base interactions energy: -863.200 where: short stacking energy: -334.063 Base-Backbone interact. energy: -1.347 local terms energy: -444.262534 where: bonds (distance) C4'-P energy: -99.776 bonds (distance) P-C4' energy: -109.869 flat angles C4'-P-C4' energy: -91.695 flat angles P-C4'-P energy: -69.546 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 32.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1981.835182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.835182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.337560 (E_RNA) where: Base-Base interactions energy: -1348.101 where: short stacking energy: -584.903 Base-Backbone interact. energy: -3.389 local terms energy: -649.847323 where: bonds (distance) C4'-P energy: -126.169 bonds (distance) P-C4' energy: -127.819 flat angles C4'-P-C4' energy: -135.458 flat angles P-C4'-P energy: -92.964 tors. eta vs tors. theta energy: -167.438 Dist. restrs. and SS energy: 19.502 (S_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: 9 Temperature: 0.950000 Total energy: -1660.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.359149 (E_RNA) where: Base-Base interactions energy: -1088.253 where: short stacking energy: -479.235 Base-Backbone interact. energy: -4.416 local terms energy: -603.690770 where: bonds (distance) C4'-P energy: -120.754 bonds (distance) P-C4' energy: -127.027 flat angles C4'-P-C4' energy: -134.907 flat angles P-C4'-P energy: -85.713 tors. eta vs tors. theta energy: -135.290 Dist. restrs. and SS energy: 35.527 (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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1700.187105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.187105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.881984 (E_RNA) where: Base-Base interactions energy: -1163.244 where: short stacking energy: -487.820 Base-Backbone interact. energy: -4.124 local terms energy: -556.513395 where: bonds (distance) C4'-P energy: -112.343 bonds (distance) P-C4' energy: -124.225 flat angles C4'-P-C4' energy: -124.616 flat angles P-C4'-P energy: -77.266 tors. eta vs tors. theta energy: -118.064 Dist. restrs. and SS energy: 23.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1654.391879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.391879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.966129 (E_RNA) where: Base-Base interactions energy: -1105.880 where: short stacking energy: -468.474 Base-Backbone interact. energy: -1.151 local terms energy: -571.934751 where: bonds (distance) C4'-P energy: -119.638 bonds (distance) P-C4' energy: -122.921 flat angles C4'-P-C4' energy: -129.007 flat angles P-C4'-P energy: -79.816 tors. eta vs tors. theta energy: -120.552 Dist. restrs. and SS energy: 24.574 (S_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: 9 Temperature: 1.100000 Total energy: -1580.936895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.936895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.246617 (E_RNA) where: Base-Base interactions energy: -1063.437 where: short stacking energy: -430.461 Base-Backbone interact. energy: -1.853 local terms energy: -534.956049 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -117.729 flat angles C4'-P-C4' energy: -114.609 flat angles P-C4'-P energy: -89.355 tors. eta vs tors. theta energy: -103.785 Dist. restrs. and SS energy: 19.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1672.938836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.938836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.764249 (E_RNA) where: Base-Base interactions energy: -1153.761 where: short stacking energy: -486.708 Base-Backbone interact. energy: -1.003 local terms energy: -540.001055 where: bonds (distance) C4'-P energy: -95.934 bonds (distance) P-C4' energy: -112.412 flat angles C4'-P-C4' energy: -116.414 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -137.105 Dist. restrs. and SS energy: 21.825 (S_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: 9 Temperature: 1.200000 Total energy: -1586.574591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.574591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.509495 (E_RNA) where: Base-Base interactions energy: -1088.900 where: short stacking energy: -437.346 Base-Backbone interact. energy: -2.179 local terms energy: -504.429980 where: bonds (distance) C4'-P energy: -95.138 bonds (distance) P-C4' energy: -109.219 flat angles C4'-P-C4' energy: -124.801 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -108.030 Dist. restrs. and SS energy: 8.935 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1483.077650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.077650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.294875 (E_RNA) where: Base-Base interactions energy: -1010.374 where: short stacking energy: -410.507 Base-Backbone interact. energy: -0.166 local terms energy: -488.754737 where: bonds (distance) C4'-P energy: -108.449 bonds (distance) P-C4' energy: -113.860 flat angles C4'-P-C4' energy: -108.370 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -106.185 Dist. restrs. and SS energy: 16.217 (S_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: 9 Temperature: 1.300000 Total energy: -1323.684250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.684250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.236611 (E_RNA) where: Base-Base interactions energy: -918.255 where: short stacking energy: -379.655 Base-Backbone interact. energy: 1.058 local terms energy: -436.039519 where: bonds (distance) C4'-P energy: -99.111 bonds (distance) P-C4' energy: -84.739 flat angles C4'-P-C4' energy: -102.937 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -91.515 Dist. restrs. and SS energy: 29.552 (S_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: 9 Temperature: 1.350000 Total energy: -1305.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.529731 (E_RNA) where: Base-Base interactions energy: -878.298 where: short stacking energy: -338.429 Base-Backbone interact. energy: -1.370 local terms energy: -450.862185 where: bonds (distance) C4'-P energy: -105.416 bonds (distance) P-C4' energy: -108.933 flat angles C4'-P-C4' energy: -106.089 flat angles P-C4'-P energy: -62.035 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 25.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1990.932789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.932789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.172340 (E_RNA) where: Base-Base interactions energy: -1361.917 where: short stacking energy: -565.041 Base-Backbone interact. energy: -1.099 local terms energy: -648.156102 where: bonds (distance) C4'-P energy: -133.029 bonds (distance) P-C4' energy: -124.668 flat angles C4'-P-C4' energy: -134.448 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -165.584 Dist. restrs. and SS energy: 20.240 (S_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: 10 Temperature: 0.950000 Total energy: -1711.744554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.116180 (E_RNA) where: Base-Base interactions energy: -1139.998 where: short stacking energy: -471.416 Base-Backbone interact. energy: -3.943 local terms energy: -597.176157 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -106.704 flat angles C4'-P-C4' energy: -139.365 flat angles P-C4'-P energy: -92.502 tors. eta vs tors. theta energy: -146.256 Dist. restrs. and SS energy: 29.372 (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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1702.020826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.020826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.682181 (E_RNA) where: Base-Base interactions energy: -1161.126 where: short stacking energy: -495.279 Base-Backbone interact. energy: -3.808 local terms energy: -558.748657 where: bonds (distance) C4'-P energy: -106.466 bonds (distance) P-C4' energy: -123.852 flat angles C4'-P-C4' energy: -124.381 flat angles P-C4'-P energy: -69.025 tors. eta vs tors. theta energy: -135.025 Dist. restrs. and SS energy: 21.661 (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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1657.381919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.381919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.539399 (E_RNA) where: Base-Base interactions energy: -1134.933 where: short stacking energy: -469.889 Base-Backbone interact. energy: -0.652 local terms energy: -542.954396 where: bonds (distance) C4'-P energy: -99.237 bonds (distance) P-C4' energy: -111.708 flat angles C4'-P-C4' energy: -127.049 flat angles P-C4'-P energy: -81.567 tors. eta vs tors. theta energy: -123.394 Dist. restrs. and SS energy: 21.157 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1784.028110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.028110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.567340 (E_RNA) where: Base-Base interactions energy: -1209.787 where: short stacking energy: -521.292 Base-Backbone interact. energy: -3.422 local terms energy: -582.357702 where: bonds (distance) C4'-P energy: -113.957 bonds (distance) P-C4' energy: -105.728 flat angles C4'-P-C4' energy: -132.819 flat angles P-C4'-P energy: -85.044 tors. eta vs tors. theta energy: -144.810 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1536.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.073882 (E_RNA) where: Base-Base interactions energy: -1041.106 where: short stacking energy: -411.190 Base-Backbone interact. energy: 4.019 local terms energy: -512.986340 where: bonds (distance) C4'-P energy: -101.757 bonds (distance) P-C4' energy: -114.116 flat angles C4'-P-C4' energy: -121.997 flat angles P-C4'-P energy: -72.774 tors. eta vs tors. theta energy: -102.342 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1551.611231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.611231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.436872 (E_RNA) where: Base-Base interactions energy: -1070.416 where: short stacking energy: -425.748 Base-Backbone interact. energy: -2.023 local terms energy: -496.997582 where: bonds (distance) C4'-P energy: -105.010 bonds (distance) P-C4' energy: -105.829 flat angles C4'-P-C4' energy: -107.444 flat angles P-C4'-P energy: -69.324 tors. eta vs tors. theta energy: -109.390 Dist. restrs. and SS energy: 17.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1536.025923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.025923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.847608 (E_RNA) where: Base-Base interactions energy: -1058.417 where: short stacking energy: -422.901 Base-Backbone interact. energy: -1.096 local terms energy: -487.333941 where: bonds (distance) C4'-P energy: -104.971 bonds (distance) P-C4' energy: -100.062 flat angles C4'-P-C4' energy: -111.437 flat angles P-C4'-P energy: -64.291 tors. eta vs tors. theta energy: -106.573 Dist. restrs. and SS energy: 10.822 (S_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: 10 Temperature: 1.300000 Total energy: -1451.834907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.834907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.184776 (E_RNA) where: Base-Base interactions energy: -1005.219 where: short stacking energy: -412.038 Base-Backbone interact. energy: -1.709 local terms energy: -475.256549 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -96.673 flat angles C4'-P-C4' energy: -107.942 flat angles P-C4'-P energy: -72.127 tors. eta vs tors. theta energy: -106.297 Dist. restrs. and SS energy: 30.350 (S_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: 10 Temperature: 1.350000 Total energy: -1320.400855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.400855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.145333 (E_RNA) where: Base-Base interactions energy: -880.174 where: short stacking energy: -345.799 Base-Backbone interact. energy: 1.722 local terms energy: -454.693585 where: bonds (distance) C4'-P energy: -101.457 bonds (distance) P-C4' energy: -95.555 flat angles C4'-P-C4' energy: -102.064 flat angles P-C4'-P energy: -75.771 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 12.744 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1955.946231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.946231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.655728 (E_RNA) where: Base-Base interactions energy: -1321.844 where: short stacking energy: -576.033 Base-Backbone interact. energy: -3.298 local terms energy: -658.513871 where: bonds (distance) C4'-P energy: -131.069 bonds (distance) P-C4' energy: -138.901 flat angles C4'-P-C4' energy: -138.699 flat angles P-C4'-P energy: -76.411 tors. eta vs tors. theta energy: -173.434 Dist. restrs. and SS energy: 27.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1796.966574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.966574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.247397 (E_RNA) where: Base-Base interactions energy: -1228.826 where: short stacking energy: -546.432 Base-Backbone interact. energy: -0.491 local terms energy: -587.930350 where: bonds (distance) C4'-P energy: -113.486 bonds (distance) P-C4' energy: -123.550 flat angles C4'-P-C4' energy: -130.462 flat angles P-C4'-P energy: -79.969 tors. eta vs tors. theta energy: -140.464 Dist. restrs. and SS energy: 20.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1698.814166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.814166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.589089 (E_RNA) where: Base-Base interactions energy: -1207.292 where: short stacking energy: -485.420 Base-Backbone interact. energy: 0.185 local terms energy: -514.481275 where: bonds (distance) C4'-P energy: -114.219 bonds (distance) P-C4' energy: -112.512 flat angles C4'-P-C4' energy: -103.696 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -121.913 Dist. restrs. and SS energy: 22.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1822.913228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.913228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.029176 (E_RNA) where: Base-Base interactions energy: -1244.089 where: short stacking energy: -531.890 Base-Backbone interact. energy: -3.943 local terms energy: -583.996624 where: bonds (distance) C4'-P energy: -109.049 bonds (distance) P-C4' energy: -106.158 flat angles C4'-P-C4' energy: -132.143 flat angles P-C4'-P energy: -90.445 tors. eta vs tors. theta energy: -146.202 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1596.804979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.804979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.464889 (E_RNA) where: Base-Base interactions energy: -1077.222 where: short stacking energy: -449.893 Base-Backbone interact. energy: -0.348 local terms energy: -543.894963 where: bonds (distance) C4'-P energy: -113.325 bonds (distance) P-C4' energy: -121.581 flat angles C4'-P-C4' energy: -123.399 flat angles P-C4'-P energy: -69.944 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 24.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1662.710252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.710252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.768665 (E_RNA) where: Base-Base interactions energy: -1146.488 where: short stacking energy: -485.995 Base-Backbone interact. energy: 1.356 local terms energy: -532.635850 where: bonds (distance) C4'-P energy: -105.356 bonds (distance) P-C4' energy: -100.535 flat angles C4'-P-C4' energy: -117.150 flat angles P-C4'-P energy: -80.927 tors. eta vs tors. theta energy: -128.667 Dist. restrs. and SS energy: 15.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1504.875536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.875536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.782475 (E_RNA) where: Base-Base interactions energy: -1032.127 where: short stacking energy: -395.574 Base-Backbone interact. energy: -0.055 local terms energy: -489.600529 where: bonds (distance) C4'-P energy: -103.586 bonds (distance) P-C4' energy: -122.300 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -70.260 tors. eta vs tors. theta energy: -99.879 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1508.069644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.069644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.123461 (E_RNA) where: Base-Base interactions energy: -1051.043 where: short stacking energy: -429.352 Base-Backbone interact. energy: -2.554 local terms energy: -471.526504 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -112.249 flat angles C4'-P-C4' energy: -120.094 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -105.288 Dist. restrs. and SS energy: 17.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1413.599995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.599995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.493737 (E_RNA) where: Base-Base interactions energy: -975.423 where: short stacking energy: -400.560 Base-Backbone interact. energy: 0.708 local terms energy: -462.778347 where: bonds (distance) C4'-P energy: -106.944 bonds (distance) P-C4' energy: -96.846 flat angles C4'-P-C4' energy: -89.366 flat angles P-C4'-P energy: -65.687 tors. eta vs tors. theta energy: -103.935 Dist. restrs. and SS energy: 23.894 (S_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: 11 Temperature: 1.350000 Total energy: -1387.202111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.202111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.092236 (E_RNA) where: Base-Base interactions energy: -982.749 where: short stacking energy: -391.893 Base-Backbone interact. energy: -0.446 local terms energy: -424.897750 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -90.659 flat angles C4'-P-C4' energy: -98.382 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -98.313 Dist. restrs. and SS energy: 20.890 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2010.420310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.420310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.076516 (E_RNA) where: Base-Base interactions energy: -1364.193 where: short stacking energy: -577.462 Base-Backbone interact. energy: -2.002 local terms energy: -671.881422 where: bonds (distance) C4'-P energy: -138.685 bonds (distance) P-C4' energy: -130.657 flat angles C4'-P-C4' energy: -142.821 flat angles P-C4'-P energy: -106.423 tors. eta vs tors. theta energy: -153.294 Dist. restrs. and SS energy: 27.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1780.454342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.967639 (E_RNA) where: Base-Base interactions energy: -1193.225 where: short stacking energy: -529.768 Base-Backbone interact. energy: -1.168 local terms energy: -604.574792 where: bonds (distance) C4'-P energy: -117.775 bonds (distance) P-C4' energy: -124.610 flat angles C4'-P-C4' energy: -127.964 flat angles P-C4'-P energy: -92.005 tors. eta vs tors. theta energy: -142.222 Dist. restrs. and SS energy: 18.513 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1922.210807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.210807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.752456 (E_RNA) where: Base-Base interactions energy: -1299.518 where: short stacking energy: -548.818 Base-Backbone interact. energy: -0.928 local terms energy: -626.307205 where: bonds (distance) C4'-P energy: -128.745 bonds (distance) P-C4' energy: -115.017 flat angles C4'-P-C4' energy: -146.596 flat angles P-C4'-P energy: -81.116 tors. eta vs tors. theta energy: -154.834 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1608.770288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.770288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.279540 (E_RNA) where: Base-Base interactions energy: -1080.795 where: short stacking energy: -461.083 Base-Backbone interact. energy: -0.631 local terms energy: -554.853197 where: bonds (distance) C4'-P energy: -112.339 bonds (distance) P-C4' energy: -109.893 flat angles C4'-P-C4' energy: -119.640 flat angles P-C4'-P energy: -81.720 tors. eta vs tors. theta energy: -131.262 Dist. restrs. and SS energy: 27.509 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1791.322017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.322017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.286982 (E_RNA) where: Base-Base interactions energy: -1218.180 where: short stacking energy: -522.977 Base-Backbone interact. energy: -0.717 local terms energy: -583.389272 where: bonds (distance) C4'-P energy: -99.546 bonds (distance) P-C4' energy: -126.054 flat angles C4'-P-C4' energy: -122.345 flat angles P-C4'-P energy: -76.461 tors. eta vs tors. theta energy: -158.983 Dist. restrs. and SS energy: 10.965 (S_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: -1554.920793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.920793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.661137 (E_RNA) where: Base-Base interactions energy: -1078.094 where: short stacking energy: -426.448 Base-Backbone interact. energy: -0.408 local terms energy: -502.159786 where: bonds (distance) C4'-P energy: -97.390 bonds (distance) P-C4' energy: -103.346 flat angles C4'-P-C4' energy: -114.989 flat angles P-C4'-P energy: -69.894 tors. eta vs tors. theta energy: -116.540 Dist. restrs. and SS energy: 25.740 (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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1525.736596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.736596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.852773 (E_RNA) where: Base-Base interactions energy: -1055.118 where: short stacking energy: -442.479 Base-Backbone interact. energy: -5.629 local terms energy: -483.105464 where: bonds (distance) C4'-P energy: -100.889 bonds (distance) P-C4' energy: -103.038 flat angles C4'-P-C4' energy: -105.573 flat angles P-C4'-P energy: -78.723 tors. eta vs tors. theta energy: -94.882 Dist. restrs. and SS energy: 18.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1524.258354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.258354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.239288 (E_RNA) where: Base-Base interactions energy: -1065.668 where: short stacking energy: -439.435 Base-Backbone interact. energy: -1.006 local terms energy: -471.565016 where: bonds (distance) C4'-P energy: -99.316 bonds (distance) P-C4' energy: -98.268 flat angles C4'-P-C4' energy: -96.473 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -107.114 Dist. restrs. and SS energy: 13.981 (S_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: 12 Temperature: 1.300000 Total energy: -1492.770969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.770969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.777992 (E_RNA) where: Base-Base interactions energy: -1028.860 where: short stacking energy: -421.192 Base-Backbone interact. energy: -3.262 local terms energy: -473.656099 where: bonds (distance) C4'-P energy: -102.693 bonds (distance) P-C4' energy: -104.881 flat angles C4'-P-C4' energy: -94.985 flat angles P-C4'-P energy: -61.623 tors. eta vs tors. theta energy: -109.474 Dist. restrs. and SS energy: 13.007 (S_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: 12 Temperature: 1.350000 Total energy: -1443.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.607851 (E_RNA) where: Base-Base interactions energy: -976.054 where: short stacking energy: -400.178 Base-Backbone interact. energy: 4.145 local terms energy: -495.697944 where: bonds (distance) C4'-P energy: -102.457 bonds (distance) P-C4' energy: -107.339 flat angles C4'-P-C4' energy: -98.367 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -112.860 Dist. restrs. and SS energy: 24.137 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2026.596011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.596011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.798999 (E_RNA) where: Base-Base interactions energy: -1409.798 where: short stacking energy: -596.689 Base-Backbone interact. energy: -1.105 local terms energy: -635.896425 where: bonds (distance) C4'-P energy: -111.306 bonds (distance) P-C4' energy: -128.730 flat angles C4'-P-C4' energy: -133.427 flat angles P-C4'-P energy: -89.207 tors. eta vs tors. theta energy: -173.227 Dist. restrs. and SS energy: 20.203 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1931.464831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.464831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.186842 (E_RNA) where: Base-Base interactions energy: -1310.008 where: short stacking energy: -577.277 Base-Backbone interact. energy: -2.641 local terms energy: -627.537626 where: bonds (distance) C4'-P energy: -112.473 bonds (distance) P-C4' energy: -126.322 flat angles C4'-P-C4' energy: -137.363 flat angles P-C4'-P energy: -92.878 tors. eta vs tors. theta energy: -158.502 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1747.621077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.621077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.878192 (E_RNA) where: Base-Base interactions energy: -1185.087 where: short stacking energy: -485.302 Base-Backbone interact. energy: -1.456 local terms energy: -583.335071 where: bonds (distance) C4'-P energy: -118.653 bonds (distance) P-C4' energy: -126.061 flat angles C4'-P-C4' energy: -130.326 flat angles P-C4'-P energy: -75.261 tors. eta vs tors. theta energy: -133.033 Dist. restrs. and SS energy: 22.257 (S_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: 13 Temperature: 1.050000 Total energy: -1856.830557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.830557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.719204 (E_RNA) where: Base-Base interactions energy: -1273.578 where: short stacking energy: -545.408 Base-Backbone interact. energy: -2.468 local terms energy: -588.673580 where: bonds (distance) C4'-P energy: -95.655 bonds (distance) P-C4' energy: -119.312 flat angles C4'-P-C4' energy: -129.529 flat angles P-C4'-P energy: -98.363 tors. eta vs tors. theta energy: -145.814 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1601.860257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.860257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.895635 (E_RNA) where: Base-Base interactions energy: -1112.482 where: short stacking energy: -453.976 Base-Backbone interact. energy: -2.827 local terms energy: -516.587372 where: bonds (distance) C4'-P energy: -97.217 bonds (distance) P-C4' energy: -112.007 flat angles C4'-P-C4' energy: -98.845 flat angles P-C4'-P energy: -86.842 tors. eta vs tors. theta energy: -121.676 Dist. restrs. and SS energy: 30.035 (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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1564.827741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.827741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.312430 (E_RNA) where: Base-Base interactions energy: -1073.806 where: short stacking energy: -435.747 Base-Backbone interact. energy: 4.372 local terms energy: -515.878874 where: bonds (distance) C4'-P energy: -92.968 bonds (distance) P-C4' energy: -123.888 flat angles C4'-P-C4' energy: -99.240 flat angles P-C4'-P energy: -84.878 tors. eta vs tors. theta energy: -114.904 Dist. restrs. and SS energy: 20.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1557.415969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.415969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.726863 (E_RNA) where: Base-Base interactions energy: -1064.295 where: short stacking energy: -427.090 Base-Backbone interact. energy: -1.103 local terms energy: -504.329132 where: bonds (distance) C4'-P energy: -105.555 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -120.178 flat angles P-C4'-P energy: -66.185 tors. eta vs tors. theta energy: -102.295 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1606.562512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.562512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.255080 (E_RNA) where: Base-Base interactions energy: -1099.794 where: short stacking energy: -432.205 Base-Backbone interact. energy: 1.624 local terms energy: -518.084900 where: bonds (distance) C4'-P energy: -98.909 bonds (distance) P-C4' energy: -91.984 flat angles C4'-P-C4' energy: -125.455 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -122.987 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1538.556028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.556028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.249090 (E_RNA) where: Base-Base interactions energy: -1080.661 where: short stacking energy: -434.634 Base-Backbone interact. energy: 5.394 local terms energy: -474.982464 where: bonds (distance) C4'-P energy: -80.829 bonds (distance) P-C4' energy: -102.664 flat angles C4'-P-C4' energy: -120.388 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -106.867 Dist. restrs. and SS energy: 11.693 (S_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: 13 Temperature: 1.350000 Total energy: -1416.736708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.736708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.852353 (E_RNA) where: Base-Base interactions energy: -955.053 where: short stacking energy: -367.243 Base-Backbone interact. energy: -0.999 local terms energy: -473.800413 where: bonds (distance) C4'-P energy: -89.167 bonds (distance) P-C4' energy: -111.082 flat angles C4'-P-C4' energy: -115.998 flat angles P-C4'-P energy: -66.160 tors. eta vs tors. theta energy: -91.392 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2050.933144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.933144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.387243 (E_RNA) where: Base-Base interactions energy: -1399.105 where: short stacking energy: -593.057 Base-Backbone interact. energy: -1.381 local terms energy: -670.901838 where: bonds (distance) C4'-P energy: -121.820 bonds (distance) P-C4' energy: -119.072 flat angles C4'-P-C4' energy: -145.697 flat angles P-C4'-P energy: -103.029 tors. eta vs tors. theta energy: -181.284 Dist. restrs. and SS energy: 20.454 (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: 14 Temperature: 0.950000 Total energy: -1979.071005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.071005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.178408 (E_RNA) where: Base-Base interactions energy: -1351.825 where: short stacking energy: -594.299 Base-Backbone interact. energy: -4.846 local terms energy: -630.507098 where: bonds (distance) C4'-P energy: -113.607 bonds (distance) P-C4' energy: -114.147 flat angles C4'-P-C4' energy: -140.491 flat angles P-C4'-P energy: -87.409 tors. eta vs tors. theta energy: -174.852 Dist. restrs. and SS energy: 8.107 (S_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: 14 Temperature: 1.000000 Total energy: -1935.469409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.469409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.226716 (E_RNA) where: Base-Base interactions energy: -1306.392 where: short stacking energy: -565.715 Base-Backbone interact. energy: -5.708 local terms energy: -631.127329 where: bonds (distance) C4'-P energy: -132.510 bonds (distance) P-C4' energy: -119.052 flat angles C4'-P-C4' energy: -130.909 flat angles P-C4'-P energy: -82.103 tors. eta vs tors. theta energy: -166.552 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1717.277840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.277840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.031858 (E_RNA) where: Base-Base interactions energy: -1175.017 where: short stacking energy: -499.400 Base-Backbone interact. energy: -4.146 local terms energy: -560.868915 where: bonds (distance) C4'-P energy: -116.933 bonds (distance) P-C4' energy: -100.128 flat angles C4'-P-C4' energy: -124.456 flat angles P-C4'-P energy: -85.531 tors. eta vs tors. theta energy: -133.821 Dist. restrs. and SS energy: 22.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1616.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.500222 (E_RNA) where: Base-Base interactions energy: -1104.650 where: short stacking energy: -480.649 Base-Backbone interact. energy: -3.657 local terms energy: -522.193559 where: bonds (distance) C4'-P energy: -107.477 bonds (distance) P-C4' energy: -95.020 flat angles C4'-P-C4' energy: -123.483 flat angles P-C4'-P energy: -68.375 tors. eta vs tors. theta energy: -127.838 Dist. restrs. and SS energy: 14.426 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1542.229923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.229923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.883644 (E_RNA) where: Base-Base interactions energy: -1047.372 where: short stacking energy: -415.507 Base-Backbone interact. energy: -1.076 local terms energy: -518.435282 where: bonds (distance) C4'-P energy: -112.510 bonds (distance) P-C4' energy: -113.766 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -118.313 Dist. restrs. and SS energy: 24.654 (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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1640.854070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.854070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.904596 (E_RNA) where: Base-Base interactions energy: -1112.726 where: short stacking energy: -464.692 Base-Backbone interact. energy: -3.617 local terms energy: -531.561409 where: bonds (distance) C4'-P energy: -112.230 bonds (distance) P-C4' energy: -97.798 flat angles C4'-P-C4' energy: -134.706 flat angles P-C4'-P energy: -66.018 tors. eta vs tors. theta energy: -120.809 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1533.560596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.560596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.414839 (E_RNA) where: Base-Base interactions energy: -1042.658 where: short stacking energy: -410.647 Base-Backbone interact. energy: -0.183 local terms energy: -501.573317 where: bonds (distance) C4'-P energy: -100.193 bonds (distance) P-C4' energy: -101.416 flat angles C4'-P-C4' energy: -113.542 flat angles P-C4'-P energy: -69.357 tors. eta vs tors. theta energy: -117.064 Dist. restrs. and SS energy: 10.854 (S_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: -1532.868485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.217117 (E_RNA) where: Base-Base interactions energy: -1059.570 where: short stacking energy: -425.907 Base-Backbone interact. energy: -1.271 local terms energy: -482.375807 where: bonds (distance) C4'-P energy: -103.754 bonds (distance) P-C4' energy: -101.339 flat angles C4'-P-C4' energy: -106.015 flat angles P-C4'-P energy: -64.283 tors. eta vs tors. theta energy: -106.986 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1348.468862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.468862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.866838 (E_RNA) where: Base-Base interactions energy: -901.915 where: short stacking energy: -385.617 Base-Backbone interact. energy: -4.244 local terms energy: -466.707812 where: bonds (distance) C4'-P energy: -96.588 bonds (distance) P-C4' energy: -105.127 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -94.713 Dist. restrs. and SS energy: 24.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2056.416353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.416353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.227069 (E_RNA) where: Base-Base interactions energy: -1385.425 where: short stacking energy: -599.549 Base-Backbone interact. energy: -0.684 local terms energy: -692.118135 where: bonds (distance) C4'-P energy: -129.499 bonds (distance) P-C4' energy: -129.290 flat angles C4'-P-C4' energy: -148.229 flat angles P-C4'-P energy: -107.338 tors. eta vs tors. theta energy: -177.761 Dist. restrs. and SS energy: 21.811 (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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1997.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.784580 (E_RNA) where: Base-Base interactions energy: -1350.022 where: short stacking energy: -603.411 Base-Backbone interact. energy: -1.365 local terms energy: -654.398188 where: bonds (distance) C4'-P energy: -115.602 bonds (distance) P-C4' energy: -131.985 flat angles C4'-P-C4' energy: -142.757 flat angles P-C4'-P energy: -83.340 tors. eta vs tors. theta energy: -180.715 Dist. restrs. and SS energy: 7.971 (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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1953.772068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.772068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.328435 (E_RNA) where: Base-Base interactions energy: -1319.886 where: short stacking energy: -566.192 Base-Backbone interact. energy: -3.163 local terms energy: -642.279529 where: bonds (distance) C4'-P energy: -134.160 bonds (distance) P-C4' energy: -136.402 flat angles C4'-P-C4' energy: -131.499 flat angles P-C4'-P energy: -80.364 tors. eta vs tors. theta energy: -159.854 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1691.422342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.422342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.197162 (E_RNA) where: Base-Base interactions energy: -1163.463 where: short stacking energy: -497.477 Base-Backbone interact. energy: 0.458 local terms energy: -554.192234 where: bonds (distance) C4'-P energy: -93.784 bonds (distance) P-C4' energy: -124.556 flat angles C4'-P-C4' energy: -126.973 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -121.688 Dist. restrs. and SS energy: 25.775 (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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1688.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.260481 (E_RNA) where: Base-Base interactions energy: -1159.892 where: short stacking energy: -479.872 Base-Backbone interact. energy: -3.093 local terms energy: -541.274937 where: bonds (distance) C4'-P energy: -118.924 bonds (distance) P-C4' energy: -122.155 flat angles C4'-P-C4' energy: -103.295 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -130.908 Dist. restrs. and SS energy: 15.306 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1723.285977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.285977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.535874 (E_RNA) where: Base-Base interactions energy: -1142.702 where: short stacking energy: -475.103 Base-Backbone interact. energy: -2.182 local terms energy: -583.651866 where: bonds (distance) C4'-P energy: -107.030 bonds (distance) P-C4' energy: -114.398 flat angles C4'-P-C4' energy: -136.017 flat angles P-C4'-P energy: -90.342 tors. eta vs tors. theta energy: -135.865 Dist. restrs. and SS energy: 5.250 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1530.704047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.704047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.835368 (E_RNA) where: Base-Base interactions energy: -1051.274 where: short stacking energy: -432.246 Base-Backbone interact. energy: -0.487 local terms energy: -499.074691 where: bonds (distance) C4'-P energy: -99.352 bonds (distance) P-C4' energy: -111.666 flat angles C4'-P-C4' energy: -101.672 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -112.600 Dist. restrs. and SS energy: 20.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1715.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.903433 (E_RNA) where: Base-Base interactions energy: -1195.996 where: short stacking energy: -506.023 Base-Backbone interact. energy: -0.825 local terms energy: -526.082262 where: bonds (distance) C4'-P energy: -98.167 bonds (distance) P-C4' energy: -91.458 flat angles C4'-P-C4' energy: -110.658 flat angles P-C4'-P energy: -76.422 tors. eta vs tors. theta energy: -149.377 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1512.698347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.698347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.673529 (E_RNA) where: Base-Base interactions energy: -1050.024 where: short stacking energy: -428.879 Base-Backbone interact. energy: 1.657 local terms energy: -480.306530 where: bonds (distance) C4'-P energy: -76.599 bonds (distance) P-C4' energy: -112.055 flat angles C4'-P-C4' energy: -125.812 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -110.773 Dist. restrs. and SS energy: 15.975 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1459.876531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.876531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.682254 (E_RNA) where: Base-Base interactions energy: -1033.029 where: short stacking energy: -429.767 Base-Backbone interact. energy: -1.777 local terms energy: -441.875928 where: bonds (distance) C4'-P energy: -81.436 bonds (distance) P-C4' energy: -87.626 flat angles C4'-P-C4' energy: -105.174 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -107.722 Dist. restrs. and SS energy: 16.806 (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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2059.677940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.677940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.350489 (E_RNA) where: Base-Base interactions energy: -1409.851 where: short stacking energy: -586.041 Base-Backbone interact. energy: -0.182 local terms energy: -673.317817 where: bonds (distance) C4'-P energy: -121.893 bonds (distance) P-C4' energy: -134.244 flat angles C4'-P-C4' energy: -143.251 flat angles P-C4'-P energy: -90.589 tors. eta vs tors. theta energy: -183.340 Dist. restrs. and SS energy: 23.673 (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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2007.533330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.533330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.126006 (E_RNA) where: Base-Base interactions energy: -1358.005 where: short stacking energy: -607.571 Base-Backbone interact. energy: -0.520 local terms energy: -656.600637 where: bonds (distance) C4'-P energy: -115.823 bonds (distance) P-C4' energy: -114.436 flat angles C4'-P-C4' energy: -136.367 flat angles P-C4'-P energy: -104.964 tors. eta vs tors. theta energy: -185.011 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1931.580922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.580922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.068958 (E_RNA) where: Base-Base interactions energy: -1324.201 where: short stacking energy: -571.219 Base-Backbone interact. energy: -1.849 local terms energy: -615.018900 where: bonds (distance) C4'-P energy: -118.810 bonds (distance) P-C4' energy: -118.812 flat angles C4'-P-C4' energy: -128.039 flat angles P-C4'-P energy: -82.669 tors. eta vs tors. theta energy: -166.689 Dist. restrs. and SS energy: 9.488 (S_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: 16 Temperature: 1.050000 Total energy: -1714.440810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.440810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.848192 (E_RNA) where: Base-Base interactions energy: -1175.125 where: short stacking energy: -477.626 Base-Backbone interact. energy: -2.741 local terms energy: -550.982627 where: bonds (distance) C4'-P energy: -117.528 bonds (distance) P-C4' energy: -116.397 flat angles C4'-P-C4' energy: -119.989 flat angles P-C4'-P energy: -68.711 tors. eta vs tors. theta energy: -128.357 Dist. restrs. and SS energy: 14.407 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1824.096010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.096010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.444134 (E_RNA) where: Base-Base interactions energy: -1273.869 where: short stacking energy: -522.974 Base-Backbone interact. energy: -1.518 local terms energy: -551.056659 where: bonds (distance) C4'-P energy: -120.475 bonds (distance) P-C4' energy: -103.509 flat angles C4'-P-C4' energy: -124.147 flat angles P-C4'-P energy: -75.773 tors. eta vs tors. theta energy: -127.153 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1643.901724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.901724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.676529 (E_RNA) where: Base-Base interactions energy: -1094.715 where: short stacking energy: -459.087 Base-Backbone interact. energy: -2.025 local terms energy: -565.936610 where: bonds (distance) C4'-P energy: -107.859 bonds (distance) P-C4' energy: -127.318 flat angles C4'-P-C4' energy: -117.043 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -140.774 Dist. restrs. and SS energy: 18.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1683.477697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.477697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.778102 (E_RNA) where: Base-Base interactions energy: -1173.873 where: short stacking energy: -465.486 Base-Backbone interact. energy: -3.183 local terms energy: -514.722998 where: bonds (distance) C4'-P energy: -95.354 bonds (distance) P-C4' energy: -108.686 flat angles C4'-P-C4' energy: -106.203 flat angles P-C4'-P energy: -72.096 tors. eta vs tors. theta energy: -132.384 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1493.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.381091 (E_RNA) where: Base-Base interactions energy: -1003.032 where: short stacking energy: -433.315 Base-Backbone interact. energy: -2.288 local terms energy: -512.060356 where: bonds (distance) C4'-P energy: -104.184 bonds (distance) P-C4' energy: -123.022 flat angles C4'-P-C4' energy: -102.435 flat angles P-C4'-P energy: -68.335 tors. eta vs tors. theta energy: -114.084 Dist. restrs. and SS energy: 23.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1553.778930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.778930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.124764 (E_RNA) where: Base-Base interactions energy: -1059.402 where: short stacking energy: -443.633 Base-Backbone interact. energy: -0.590 local terms energy: -504.133151 where: bonds (distance) C4'-P energy: -108.933 bonds (distance) P-C4' energy: -113.580 flat angles C4'-P-C4' energy: -111.050 flat angles P-C4'-P energy: -65.401 tors. eta vs tors. theta energy: -105.169 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1461.899139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.899139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.258798 (E_RNA) where: Base-Base interactions energy: -1023.279 where: short stacking energy: -423.927 Base-Backbone interact. energy: 3.667 local terms energy: -454.646134 where: bonds (distance) C4'-P energy: -99.081 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -107.434 flat angles P-C4'-P energy: -65.017 tors. eta vs tors. theta energy: -97.428 Dist. restrs. and SS energy: 12.360 (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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2036.689635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.689635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.300892 (E_RNA) where: Base-Base interactions energy: -1386.079 where: short stacking energy: -587.247 Base-Backbone interact. energy: -2.607 local terms energy: -668.614702 where: bonds (distance) C4'-P energy: -126.212 bonds (distance) P-C4' energy: -129.014 flat angles C4'-P-C4' energy: -147.994 flat angles P-C4'-P energy: -93.917 tors. eta vs tors. theta energy: -171.477 Dist. restrs. and SS energy: 20.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1992.385424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.385424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.086551 (E_RNA) where: Base-Base interactions energy: -1362.108 where: short stacking energy: -597.017 Base-Backbone interact. energy: 0.116 local terms energy: -640.094567 where: bonds (distance) C4'-P energy: -116.528 bonds (distance) P-C4' energy: -120.625 flat angles C4'-P-C4' energy: -134.807 flat angles P-C4'-P energy: -94.583 tors. eta vs tors. theta energy: -173.552 Dist. restrs. and SS energy: 9.701 (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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1984.560167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.560167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.643985 (E_RNA) where: Base-Base interactions energy: -1362.915 where: short stacking energy: -564.824 Base-Backbone interact. energy: -3.162 local terms energy: -622.566592 where: bonds (distance) C4'-P energy: -117.953 bonds (distance) P-C4' energy: -115.440 flat angles C4'-P-C4' energy: -138.022 flat angles P-C4'-P energy: -86.045 tors. eta vs tors. theta energy: -165.106 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1867.514984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.514984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.943866 (E_RNA) where: Base-Base interactions energy: -1282.211 where: short stacking energy: -538.156 Base-Backbone interact. energy: -0.274 local terms energy: -587.458622 where: bonds (distance) C4'-P energy: -120.266 bonds (distance) P-C4' energy: -125.963 flat angles C4'-P-C4' energy: -126.631 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -139.203 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1652.738120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.738120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.659860 (E_RNA) where: Base-Base interactions energy: -1118.919 where: short stacking energy: -463.465 Base-Backbone interact. energy: -4.328 local terms energy: -548.413122 where: bonds (distance) C4'-P energy: -104.000 bonds (distance) P-C4' energy: -109.413 flat angles C4'-P-C4' energy: -124.535 flat angles P-C4'-P energy: -73.656 tors. eta vs tors. theta energy: -136.809 Dist. restrs. and SS energy: 18.922 (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: 17 Temperature: 1.150000 Total energy: -1699.409476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.322776 (E_RNA) where: Base-Base interactions energy: -1170.556 where: short stacking energy: -495.681 Base-Backbone interact. energy: -2.171 local terms energy: -538.595918 where: bonds (distance) C4'-P energy: -95.412 bonds (distance) P-C4' energy: -104.421 flat angles C4'-P-C4' energy: -122.418 flat angles P-C4'-P energy: -80.168 tors. eta vs tors. theta energy: -136.176 Dist. restrs. and SS energy: 11.913 (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: 17 Temperature: 1.200000 Total energy: -1689.390398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.390398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.458505 (E_RNA) where: Base-Base interactions energy: -1175.194 where: short stacking energy: -504.074 Base-Backbone interact. energy: -2.290 local terms energy: -521.974008 where: bonds (distance) C4'-P energy: -84.401 bonds (distance) P-C4' energy: -114.157 flat angles C4'-P-C4' energy: -117.746 flat angles P-C4'-P energy: -67.376 tors. eta vs tors. theta energy: -138.294 Dist. restrs. and SS energy: 10.068 (S_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: 17 Temperature: 1.250000 Total energy: -1609.886341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.886341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.698986 (E_RNA) where: Base-Base interactions energy: -1108.147 where: short stacking energy: -453.804 Base-Backbone interact. energy: -6.717 local terms energy: -513.835022 where: bonds (distance) C4'-P energy: -101.119 bonds (distance) P-C4' energy: -100.395 flat angles C4'-P-C4' energy: -113.096 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -124.510 Dist. restrs. and SS energy: 18.813 (S_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: 17 Temperature: 1.300000 Total energy: -1434.533368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.533368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.181333 (E_RNA) where: Base-Base interactions energy: -1012.938 where: short stacking energy: -408.135 Base-Backbone interact. energy: 0.898 local terms energy: -453.141280 where: bonds (distance) C4'-P energy: -106.706 bonds (distance) P-C4' energy: -99.229 flat angles C4'-P-C4' energy: -94.780 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -95.693 Dist. restrs. and SS energy: 30.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1432.036715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.036715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.938586 (E_RNA) where: Base-Base interactions energy: -995.727 where: short stacking energy: -397.571 Base-Backbone interact. energy: 3.721 local terms energy: -456.932705 where: bonds (distance) C4'-P energy: -91.920 bonds (distance) P-C4' energy: -91.124 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -75.380 tors. eta vs tors. theta energy: -96.201 Dist. restrs. and SS energy: 16.902 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2085.629436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.629436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.170756 (E_RNA) where: Base-Base interactions energy: -1442.106 where: short stacking energy: -615.144 Base-Backbone interact. energy: -5.541 local terms energy: -650.523190 where: bonds (distance) C4'-P energy: -118.698 bonds (distance) P-C4' energy: -131.696 flat angles C4'-P-C4' energy: -139.202 flat angles P-C4'-P energy: -88.683 tors. eta vs tors. theta energy: -172.244 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1980.691501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.691501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.867120 (E_RNA) where: Base-Base interactions energy: -1377.827 where: short stacking energy: -562.620 Base-Backbone interact. energy: -2.833 local terms energy: -623.207226 where: bonds (distance) C4'-P energy: -114.016 bonds (distance) P-C4' energy: -110.317 flat angles C4'-P-C4' energy: -137.066 flat angles P-C4'-P energy: -90.898 tors. eta vs tors. theta energy: -170.912 Dist. restrs. and SS energy: 23.176 (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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1970.160826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.160826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.290810 (E_RNA) where: Base-Base interactions energy: -1329.586 where: short stacking energy: -577.523 Base-Backbone interact. energy: 0.179 local terms energy: -648.883842 where: bonds (distance) C4'-P energy: -130.147 bonds (distance) P-C4' energy: -122.079 flat angles C4'-P-C4' energy: -138.087 flat angles P-C4'-P energy: -87.064 tors. eta vs tors. theta energy: -171.507 Dist. restrs. and SS energy: 8.130 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1885.222956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.222956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.711167 (E_RNA) where: Base-Base interactions energy: -1286.600 where: short stacking energy: -560.024 Base-Backbone interact. energy: 2.095 local terms energy: -606.206052 where: bonds (distance) C4'-P energy: -103.608 bonds (distance) P-C4' energy: -121.096 flat angles C4'-P-C4' energy: -131.930 flat angles P-C4'-P energy: -84.035 tors. eta vs tors. theta energy: -165.536 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1697.668888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.668888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.425988 (E_RNA) where: Base-Base interactions energy: -1155.015 where: short stacking energy: -495.317 Base-Backbone interact. energy: -0.420 local terms energy: -567.990686 where: bonds (distance) C4'-P energy: -116.051 bonds (distance) P-C4' energy: -120.346 flat angles C4'-P-C4' energy: -131.902 flat angles P-C4'-P energy: -63.524 tors. eta vs tors. theta energy: -136.167 Dist. restrs. and SS energy: 25.757 (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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1738.708864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.708864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.826626 (E_RNA) where: Base-Base interactions energy: -1162.290 where: short stacking energy: -491.646 Base-Backbone interact. energy: -2.894 local terms energy: -587.642588 where: bonds (distance) C4'-P energy: -129.478 bonds (distance) P-C4' energy: -121.744 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -73.006 tors. eta vs tors. theta energy: -142.275 Dist. restrs. and SS energy: 14.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1676.177418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.177418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.866806 (E_RNA) where: Base-Base interactions energy: -1180.050 where: short stacking energy: -508.963 Base-Backbone interact. energy: 0.896 local terms energy: -506.713544 where: bonds (distance) C4'-P energy: -97.611 bonds (distance) P-C4' energy: -93.607 flat angles C4'-P-C4' energy: -107.740 flat angles P-C4'-P energy: -68.082 tors. eta vs tors. theta energy: -139.674 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1603.642907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.642907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.158792 (E_RNA) where: Base-Base interactions energy: -1100.130 where: short stacking energy: -489.452 Base-Backbone interact. energy: -1.420 local terms energy: -522.609374 where: bonds (distance) C4'-P energy: -94.427 bonds (distance) P-C4' energy: -109.000 flat angles C4'-P-C4' energy: -117.061 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -122.787 Dist. restrs. and SS energy: 20.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1508.553720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.553720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.835286 (E_RNA) where: Base-Base interactions energy: -1033.658 where: short stacking energy: -427.598 Base-Backbone interact. energy: 1.677 local terms energy: -489.853843 where: bonds (distance) C4'-P energy: -93.155 bonds (distance) P-C4' energy: -114.548 flat angles C4'-P-C4' energy: -102.781 flat angles P-C4'-P energy: -66.279 tors. eta vs tors. theta energy: -113.091 Dist. restrs. and SS energy: 13.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1475.379175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.379175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.153593 (E_RNA) where: Base-Base interactions energy: -1014.710 where: short stacking energy: -414.743 Base-Backbone interact. energy: 2.264 local terms energy: -477.707595 where: bonds (distance) C4'-P energy: -104.808 bonds (distance) P-C4' energy: -109.245 flat angles C4'-P-C4' energy: -103.158 flat angles P-C4'-P energy: -58.570 tors. eta vs tors. theta energy: -101.926 Dist. restrs. and SS energy: 14.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2078.869886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.869886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.941455 (E_RNA) where: Base-Base interactions energy: -1426.654 where: short stacking energy: -604.706 Base-Backbone interact. energy: -4.429 local terms energy: -662.857633 where: bonds (distance) C4'-P energy: -124.687 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -136.408 flat angles P-C4'-P energy: -102.401 tors. eta vs tors. theta energy: -168.361 Dist. restrs. and SS energy: 15.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2084.863742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.863742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.634230 (E_RNA) where: Base-Base interactions energy: -1440.187 where: short stacking energy: -597.921 Base-Backbone interact. energy: -3.181 local terms energy: -649.266399 where: bonds (distance) C4'-P energy: -135.090 bonds (distance) P-C4' energy: -115.777 flat angles C4'-P-C4' energy: -138.994 flat angles P-C4'-P energy: -86.285 tors. eta vs tors. theta energy: -173.120 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1915.393533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.393533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.052508 (E_RNA) where: Base-Base interactions energy: -1304.917 where: short stacking energy: -541.645 Base-Backbone interact. energy: -3.496 local terms energy: -633.639416 where: bonds (distance) C4'-P energy: -136.584 bonds (distance) P-C4' energy: -117.935 flat angles C4'-P-C4' energy: -141.734 flat angles P-C4'-P energy: -74.893 tors. eta vs tors. theta energy: -162.492 Dist. restrs. and SS energy: 26.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1878.024514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.024514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.020507 (E_RNA) where: Base-Base interactions energy: -1281.663 where: short stacking energy: -535.283 Base-Backbone interact. energy: -0.790 local terms energy: -601.567890 where: bonds (distance) C4'-P energy: -112.156 bonds (distance) P-C4' energy: -122.958 flat angles C4'-P-C4' energy: -128.278 flat angles P-C4'-P energy: -90.590 tors. eta vs tors. theta energy: -147.586 Dist. restrs. and SS energy: 5.996 (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: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1674.575264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.575264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.630762 (E_RNA) where: Base-Base interactions energy: -1131.084 where: short stacking energy: -486.561 Base-Backbone interact. energy: -2.376 local terms energy: -557.171276 where: bonds (distance) C4'-P energy: -114.803 bonds (distance) P-C4' energy: -115.495 flat angles C4'-P-C4' energy: -140.821 flat angles P-C4'-P energy: -58.729 tors. eta vs tors. theta energy: -127.323 Dist. restrs. and SS energy: 16.055 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1723.463942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.463942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.311111 (E_RNA) where: Base-Base interactions energy: -1170.850 where: short stacking energy: -474.118 Base-Backbone interact. energy: 0.734 local terms energy: -568.195341 where: bonds (distance) C4'-P energy: -105.036 bonds (distance) P-C4' energy: -116.332 flat angles C4'-P-C4' energy: -124.635 flat angles P-C4'-P energy: -81.524 tors. eta vs tors. theta energy: -140.668 Dist. restrs. and SS energy: 14.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1702.439750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.439750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.446029 (E_RNA) where: Base-Base interactions energy: -1168.498 where: short stacking energy: -475.916 Base-Backbone interact. energy: -2.656 local terms energy: -537.291778 where: bonds (distance) C4'-P energy: -83.393 bonds (distance) P-C4' energy: -101.033 flat angles C4'-P-C4' energy: -126.053 flat angles P-C4'-P energy: -80.375 tors. eta vs tors. theta energy: -146.438 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1547.817913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.817913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.924984 (E_RNA) where: Base-Base interactions energy: -1060.512 where: short stacking energy: -415.703 Base-Backbone interact. energy: 2.657 local terms energy: -504.070289 where: bonds (distance) C4'-P energy: -117.283 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -94.515 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -111.258 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1595.768727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.768727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.431560 (E_RNA) where: Base-Base interactions energy: -1104.290 where: short stacking energy: -465.526 Base-Backbone interact. energy: 0.073 local terms energy: -508.214862 where: bonds (distance) C4'-P energy: -89.421 bonds (distance) P-C4' energy: -112.638 flat angles C4'-P-C4' energy: -110.421 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -129.013 Dist. restrs. and SS energy: 16.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1448.837190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.837190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.514071 (E_RNA) where: Base-Base interactions energy: -997.527 where: short stacking energy: -415.157 Base-Backbone interact. energy: -1.458 local terms energy: -465.529147 where: bonds (distance) C4'-P energy: -104.656 bonds (distance) P-C4' energy: -90.625 flat angles C4'-P-C4' energy: -99.555 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 15.677 (S_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: -2121.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.791422 (E_RNA) where: Base-Base interactions energy: -1463.507 where: short stacking energy: -616.498 Base-Backbone interact. energy: -3.521 local terms energy: -662.763439 where: bonds (distance) C4'-P energy: -117.802 bonds (distance) P-C4' energy: -124.814 flat angles C4'-P-C4' energy: -142.516 flat angles P-C4'-P energy: -89.447 tors. eta vs tors. theta energy: -188.184 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2033.765912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.765912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.438730 (E_RNA) where: Base-Base interactions energy: -1435.223 where: short stacking energy: -615.484 Base-Backbone interact. energy: -4.581 local terms energy: -609.634744 where: bonds (distance) C4'-P energy: -112.281 bonds (distance) P-C4' energy: -97.409 flat angles C4'-P-C4' energy: -133.566 flat angles P-C4'-P energy: -93.073 tors. eta vs tors. theta energy: -173.307 Dist. restrs. and SS energy: 15.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1952.049837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.049837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.417783 (E_RNA) where: Base-Base interactions energy: -1329.450 where: short stacking energy: -565.809 Base-Backbone interact. energy: -2.853 local terms energy: -624.114407 where: bonds (distance) C4'-P energy: -117.166 bonds (distance) P-C4' energy: -125.510 flat angles C4'-P-C4' energy: -120.144 flat angles P-C4'-P energy: -97.215 tors. eta vs tors. theta energy: -164.079 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1887.083080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.616525 (E_RNA) where: Base-Base interactions energy: -1314.934 where: short stacking energy: -560.317 Base-Backbone interact. energy: 1.684 local terms energy: -597.366000 where: bonds (distance) C4'-P energy: -109.181 bonds (distance) P-C4' energy: -120.479 flat angles C4'-P-C4' energy: -123.640 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -165.640 Dist. restrs. and SS energy: 23.533 (S_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: 20 Temperature: 1.100000 Total energy: -1819.990402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.990402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.426809 (E_RNA) where: Base-Base interactions energy: -1240.234 where: short stacking energy: -529.224 Base-Backbone interact. energy: -2.953 local terms energy: -588.239901 where: bonds (distance) C4'-P energy: -115.427 bonds (distance) P-C4' energy: -116.420 flat angles C4'-P-C4' energy: -131.420 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -149.585 Dist. restrs. and SS energy: 11.436 (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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1628.629975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.629975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.756351 (E_RNA) where: Base-Base interactions energy: -1083.132 where: short stacking energy: -476.772 Base-Backbone interact. energy: -4.396 local terms energy: -563.228335 where: bonds (distance) C4'-P energy: -97.925 bonds (distance) P-C4' energy: -119.007 flat angles C4'-P-C4' energy: -115.858 flat angles P-C4'-P energy: -94.727 tors. eta vs tors. theta energy: -135.711 Dist. restrs. and SS energy: 22.126 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1703.717209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.717209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.749427 (E_RNA) where: Base-Base interactions energy: -1172.990 where: short stacking energy: -493.152 Base-Backbone interact. energy: -1.348 local terms energy: -540.411382 where: bonds (distance) C4'-P energy: -113.284 bonds (distance) P-C4' energy: -107.533 flat angles C4'-P-C4' energy: -116.289 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -142.825 Dist. restrs. and SS energy: 11.032 (S_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: 20 Temperature: 1.250000 Total energy: -1553.788362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.788362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.989289 (E_RNA) where: Base-Base interactions energy: -1066.725 where: short stacking energy: -455.729 Base-Backbone interact. energy: -1.351 local terms energy: -496.913822 where: bonds (distance) C4'-P energy: -95.494 bonds (distance) P-C4' energy: -98.818 flat angles C4'-P-C4' energy: -122.323 flat angles P-C4'-P energy: -74.121 tors. eta vs tors. theta energy: -106.158 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1602.189462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.189462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.972924 (E_RNA) where: Base-Base interactions energy: -1113.336 where: short stacking energy: -454.716 Base-Backbone interact. energy: 6.536 local terms energy: -506.173749 where: bonds (distance) C4'-P energy: -110.973 bonds (distance) P-C4' energy: -96.677 flat angles C4'-P-C4' energy: -99.587 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -137.677 Dist. restrs. and SS energy: 10.783 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1540.687719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.687719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.491362 (E_RNA) where: Base-Base interactions energy: -1080.041 where: short stacking energy: -453.282 Base-Backbone interact. energy: -1.210 local terms energy: -470.240153 where: bonds (distance) C4'-P energy: -84.086 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -102.724 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -124.593 Dist. restrs. and SS energy: 10.804 (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: 21 Temperature: 0.900000 Total energy: -2142.704633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.704633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.293238 (E_RNA) where: Base-Base interactions energy: -1477.223 where: short stacking energy: -624.470 Base-Backbone interact. energy: -4.149 local terms energy: -668.921460 where: bonds (distance) C4'-P energy: -118.840 bonds (distance) P-C4' energy: -122.897 flat angles C4'-P-C4' energy: -144.171 flat angles P-C4'-P energy: -96.858 tors. eta vs tors. theta energy: -186.156 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2053.301116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.301116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.628948 (E_RNA) where: Base-Base interactions energy: -1425.113 where: short stacking energy: -595.098 Base-Backbone interact. energy: -5.494 local terms energy: -636.021465 where: bonds (distance) C4'-P energy: -103.875 bonds (distance) P-C4' energy: -128.777 flat angles C4'-P-C4' energy: -137.745 flat angles P-C4'-P energy: -94.961 tors. eta vs tors. theta energy: -170.663 Dist. restrs. and SS energy: 13.328 (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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2044.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.666399 (E_RNA) where: Base-Base interactions energy: -1415.816 where: short stacking energy: -585.970 Base-Backbone interact. energy: -2.462 local terms energy: -631.388040 where: bonds (distance) C4'-P energy: -111.362 bonds (distance) P-C4' energy: -127.954 flat angles C4'-P-C4' energy: -118.143 flat angles P-C4'-P energy: -105.997 tors. eta vs tors. theta energy: -167.933 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1846.027823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.027823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.747316 (E_RNA) where: Base-Base interactions energy: -1274.918 where: short stacking energy: -510.909 Base-Backbone interact. energy: -2.723 local terms energy: -590.106334 where: bonds (distance) C4'-P energy: -111.154 bonds (distance) P-C4' energy: -122.849 flat angles C4'-P-C4' energy: -111.621 flat angles P-C4'-P energy: -86.217 tors. eta vs tors. theta energy: -158.265 Dist. restrs. and SS energy: 21.719 (S_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: 21 Temperature: 1.100000 Total energy: -1844.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.532434 (E_RNA) where: Base-Base interactions energy: -1247.990 where: short stacking energy: -531.660 Base-Backbone interact. energy: -3.806 local terms energy: -600.736290 where: bonds (distance) C4'-P energy: -105.717 bonds (distance) P-C4' energy: -105.492 flat angles C4'-P-C4' energy: -136.804 flat angles P-C4'-P energy: -97.695 tors. eta vs tors. theta energy: -155.028 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1807.946033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.946033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.288696 (E_RNA) where: Base-Base interactions energy: -1251.182 where: short stacking energy: -519.521 Base-Backbone interact. energy: -4.045 local terms energy: -557.061485 where: bonds (distance) C4'-P energy: -116.008 bonds (distance) P-C4' energy: -114.945 flat angles C4'-P-C4' energy: -111.256 flat angles P-C4'-P energy: -76.601 tors. eta vs tors. theta energy: -138.251 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1539.586232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.586232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.847115 (E_RNA) where: Base-Base interactions energy: -1069.681 where: short stacking energy: -459.731 Base-Backbone interact. energy: -2.256 local terms energy: -493.910852 where: bonds (distance) C4'-P energy: -98.823 bonds (distance) P-C4' energy: -89.089 flat angles C4'-P-C4' energy: -105.673 flat angles P-C4'-P energy: -77.486 tors. eta vs tors. theta energy: -122.840 Dist. restrs. and SS energy: 26.261 (S_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: 21 Temperature: 1.250000 Total energy: -1662.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.142296 (E_RNA) where: Base-Base interactions energy: -1142.075 where: short stacking energy: -477.150 Base-Backbone interact. energy: -2.208 local terms energy: -531.859743 where: bonds (distance) C4'-P energy: -97.068 bonds (distance) P-C4' energy: -106.792 flat angles C4'-P-C4' energy: -125.167 flat angles P-C4'-P energy: -75.278 tors. eta vs tors. theta energy: -127.555 Dist. restrs. and SS energy: 14.055 (S_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: 21 Temperature: 1.300000 Total energy: -1537.505883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.505883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.324152 (E_RNA) where: Base-Base interactions energy: -1036.381 where: short stacking energy: -405.415 Base-Backbone interact. energy: -3.074 local terms energy: -511.869403 where: bonds (distance) C4'-P energy: -117.603 bonds (distance) P-C4' energy: -115.868 flat angles C4'-P-C4' energy: -99.952 flat angles P-C4'-P energy: -75.879 tors. eta vs tors. theta energy: -102.568 Dist. restrs. and SS energy: 13.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1598.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.402381 (E_RNA) where: Base-Base interactions energy: -1110.875 where: short stacking energy: -426.517 Base-Backbone interact. energy: -2.408 local terms energy: -492.119062 where: bonds (distance) C4'-P energy: -86.314 bonds (distance) P-C4' energy: -106.370 flat angles C4'-P-C4' energy: -124.676 flat angles P-C4'-P energy: -71.340 tors. eta vs tors. theta energy: -103.419 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2144.378568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.378568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.913257 (E_RNA) where: Base-Base interactions energy: -1453.642 where: short stacking energy: -606.937 Base-Backbone interact. energy: -3.062 local terms energy: -696.209107 where: bonds (distance) C4'-P energy: -120.727 bonds (distance) P-C4' energy: -140.374 flat angles C4'-P-C4' energy: -146.626 flat angles P-C4'-P energy: -97.030 tors. eta vs tors. theta energy: -191.453 Dist. restrs. and SS energy: 8.535 (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: 22 Temperature: 0.950000 Total energy: -2049.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.763224 (E_RNA) where: Base-Base interactions energy: -1409.389 where: short stacking energy: -593.377 Base-Backbone interact. energy: -1.498 local terms energy: -650.876286 where: bonds (distance) C4'-P energy: -124.994 bonds (distance) P-C4' energy: -128.799 flat angles C4'-P-C4' energy: -127.657 flat angles P-C4'-P energy: -99.417 tors. eta vs tors. theta energy: -170.010 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. 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: -2085.691100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.691100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.582655 (E_RNA) where: Base-Base interactions energy: -1453.563 where: short stacking energy: -617.081 Base-Backbone interact. energy: -0.820 local terms energy: -633.200135 where: bonds (distance) C4'-P energy: -102.611 bonds (distance) P-C4' energy: -115.948 flat angles C4'-P-C4' energy: -143.305 flat angles P-C4'-P energy: -89.246 tors. eta vs tors. theta energy: -182.089 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1895.786701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.786701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.461320 (E_RNA) where: Base-Base interactions energy: -1295.493 where: short stacking energy: -563.156 Base-Backbone interact. energy: -2.136 local terms energy: -622.832697 where: bonds (distance) C4'-P energy: -101.819 bonds (distance) P-C4' energy: -117.156 flat angles C4'-P-C4' energy: -139.832 flat angles P-C4'-P energy: -99.301 tors. eta vs tors. theta energy: -164.726 Dist. restrs. and SS energy: 24.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1838.705502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.705502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.242342 (E_RNA) where: Base-Base interactions energy: -1257.246 where: short stacking energy: -522.588 Base-Backbone interact. energy: -1.305 local terms energy: -592.691255 where: bonds (distance) C4'-P energy: -117.168 bonds (distance) P-C4' energy: -106.302 flat angles C4'-P-C4' energy: -124.220 flat angles P-C4'-P energy: -90.772 tors. eta vs tors. theta energy: -154.229 Dist. restrs. and SS energy: 12.537 (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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1859.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.298923 (E_RNA) where: Base-Base interactions energy: -1294.593 where: short stacking energy: -508.675 Base-Backbone interact. energy: -3.209 local terms energy: -564.497149 where: bonds (distance) C4'-P energy: -99.489 bonds (distance) P-C4' energy: -109.769 flat angles C4'-P-C4' energy: -120.676 flat angles P-C4'-P energy: -89.882 tors. eta vs tors. theta energy: -144.681 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1707.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.495808 (E_RNA) where: Base-Base interactions energy: -1190.158 where: short stacking energy: -484.346 Base-Backbone interact. energy: -4.224 local terms energy: -522.114020 where: bonds (distance) C4'-P energy: -102.854 bonds (distance) P-C4' energy: -98.286 flat angles C4'-P-C4' energy: -119.528 flat angles P-C4'-P energy: -70.518 tors. eta vs tors. theta energy: -130.928 Dist. restrs. and SS energy: 9.351 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1584.720585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.720585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.551932 (E_RNA) where: Base-Base interactions energy: -1111.036 where: short stacking energy: -476.723 Base-Backbone interact. energy: 1.905 local terms energy: -501.420799 where: bonds (distance) C4'-P energy: -107.326 bonds (distance) P-C4' energy: -99.941 flat angles C4'-P-C4' energy: -92.234 flat angles P-C4'-P energy: -75.892 tors. eta vs tors. theta energy: -126.028 Dist. restrs. and SS energy: 25.831 (S_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: 22 Temperature: 1.300000 Total energy: -1543.047010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.047010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.338993 (E_RNA) where: Base-Base interactions energy: -1042.141 where: short stacking energy: -414.482 Base-Backbone interact. energy: -1.544 local terms energy: -518.654009 where: bonds (distance) C4'-P energy: -104.877 bonds (distance) P-C4' energy: -117.301 flat angles C4'-P-C4' energy: -108.703 flat angles P-C4'-P energy: -78.288 tors. eta vs tors. theta energy: -109.486 Dist. restrs. and SS energy: 19.292 (S_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: 22 Temperature: 1.350000 Total energy: -1583.698579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.698579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.571898 (E_RNA) where: Base-Base interactions energy: -1082.403 where: short stacking energy: -440.664 Base-Backbone interact. energy: 2.419 local terms energy: -508.587720 where: bonds (distance) C4'-P energy: -98.215 bonds (distance) P-C4' energy: -121.394 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -72.563 tors. eta vs tors. theta energy: -126.404 Dist. restrs. and SS energy: 4.873 (S_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: -2121.171389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.171389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.900957 (E_RNA) where: Base-Base interactions energy: -1465.955 where: short stacking energy: -634.937 Base-Backbone interact. energy: -5.584 local terms energy: -656.361881 where: bonds (distance) C4'-P energy: -122.295 bonds (distance) P-C4' energy: -125.127 flat angles C4'-P-C4' energy: -135.551 flat angles P-C4'-P energy: -88.231 tors. eta vs tors. theta energy: -185.158 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2054.723917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.179154 (E_RNA) where: Base-Base interactions energy: -1417.022 where: short stacking energy: -597.359 Base-Backbone interact. energy: -4.079 local terms energy: -644.077986 where: bonds (distance) C4'-P energy: -119.051 bonds (distance) P-C4' energy: -132.707 flat angles C4'-P-C4' energy: -133.295 flat angles P-C4'-P energy: -88.310 tors. eta vs tors. theta energy: -170.715 Dist. restrs. and SS energy: 10.455 (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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2095.742289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.742289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.041429 (E_RNA) where: Base-Base interactions energy: -1426.249 where: short stacking energy: -604.348 Base-Backbone interact. energy: 0.598 local terms energy: -671.390470 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -131.024 flat angles C4'-P-C4' energy: -128.605 flat angles P-C4'-P energy: -101.741 tors. eta vs tors. theta energy: -181.756 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1893.823773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.823773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.828358 (E_RNA) where: Base-Base interactions energy: -1292.516 where: short stacking energy: -532.592 Base-Backbone interact. energy: -4.285 local terms energy: -621.026894 where: bonds (distance) C4'-P energy: -113.617 bonds (distance) P-C4' energy: -109.381 flat angles C4'-P-C4' energy: -142.410 flat angles P-C4'-P energy: -85.061 tors. eta vs tors. theta energy: -170.557 Dist. restrs. and SS energy: 24.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1872.198591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.198591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.012687 (E_RNA) where: Base-Base interactions energy: -1282.896 where: short stacking energy: -547.879 Base-Backbone interact. energy: -2.711 local terms energy: -595.405472 where: bonds (distance) C4'-P energy: -118.523 bonds (distance) P-C4' energy: -104.063 flat angles C4'-P-C4' energy: -127.335 flat angles P-C4'-P energy: -84.828 tors. eta vs tors. theta energy: -160.658 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1835.384149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.384149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.040787 (E_RNA) where: Base-Base interactions energy: -1255.497 where: short stacking energy: -517.271 Base-Backbone interact. energy: -2.542 local terms energy: -581.001613 where: bonds (distance) C4'-P energy: -97.826 bonds (distance) P-C4' energy: -116.892 flat angles C4'-P-C4' energy: -136.957 flat angles P-C4'-P energy: -78.671 tors. eta vs tors. theta energy: -150.655 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1680.665439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.665439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.528462 (E_RNA) where: Base-Base interactions energy: -1187.499 where: short stacking energy: -484.463 Base-Backbone interact. energy: -2.045 local terms energy: -500.984439 where: bonds (distance) C4'-P energy: -90.936 bonds (distance) P-C4' energy: -103.380 flat angles C4'-P-C4' energy: -111.463 flat angles P-C4'-P energy: -73.727 tors. eta vs tors. theta energy: -121.478 Dist. restrs. and SS energy: 9.863 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1601.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.944175 (E_RNA) where: Base-Base interactions energy: -1068.098 where: short stacking energy: -438.604 Base-Backbone interact. energy: -1.478 local terms energy: -539.368320 where: bonds (distance) C4'-P energy: -111.214 bonds (distance) P-C4' energy: -116.927 flat angles C4'-P-C4' energy: -125.665 flat angles P-C4'-P energy: -55.742 tors. eta vs tors. theta energy: -129.820 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1485.600192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.600192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.123342 (E_RNA) where: Base-Base interactions energy: -1039.364 where: short stacking energy: -418.267 Base-Backbone interact. energy: -3.577 local terms energy: -467.182842 where: bonds (distance) C4'-P energy: -104.246 bonds (distance) P-C4' energy: -100.662 flat angles C4'-P-C4' energy: -107.825 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -95.353 Dist. restrs. and SS energy: 24.523 (S_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: 23 Temperature: 1.350000 Total energy: -1532.290522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.290522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.387213 (E_RNA) where: Base-Base interactions energy: -1072.008 where: short stacking energy: -429.706 Base-Backbone interact. energy: 1.548 local terms energy: -481.927475 where: bonds (distance) C4'-P energy: -100.069 bonds (distance) P-C4' energy: -117.691 flat angles C4'-P-C4' energy: -116.567 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -106.221 Dist. restrs. and SS energy: 20.097 (S_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: -2129.398605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.398605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.856641 (E_RNA) where: Base-Base interactions energy: -1457.139 where: short stacking energy: -624.125 Base-Backbone interact. energy: -0.969 local terms energy: -676.748541 where: bonds (distance) C4'-P energy: -120.048 bonds (distance) P-C4' energy: -121.979 flat angles C4'-P-C4' energy: -145.079 flat angles P-C4'-P energy: -106.240 tors. eta vs tors. theta energy: -183.403 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2068.842018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.842018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.378604 (E_RNA) where: Base-Base interactions energy: -1443.599 where: short stacking energy: -622.242 Base-Backbone interact. energy: -1.114 local terms energy: -633.665459 where: bonds (distance) C4'-P energy: -117.547 bonds (distance) P-C4' energy: -130.376 flat angles C4'-P-C4' energy: -135.986 flat angles P-C4'-P energy: -85.787 tors. eta vs tors. theta energy: -163.970 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2096.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.344135 (E_RNA) where: Base-Base interactions energy: -1440.515 where: short stacking energy: -611.021 Base-Backbone interact. energy: -2.892 local terms energy: -654.937229 where: bonds (distance) C4'-P energy: -128.180 bonds (distance) P-C4' energy: -125.434 flat angles C4'-P-C4' energy: -129.472 flat angles P-C4'-P energy: -88.088 tors. eta vs tors. theta energy: -183.763 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1877.093417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.093417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.744763 (E_RNA) where: Base-Base interactions energy: -1285.582 where: short stacking energy: -542.071 Base-Backbone interact. energy: -1.223 local terms energy: -613.940307 where: bonds (distance) C4'-P energy: -108.002 bonds (distance) P-C4' energy: -117.409 flat angles C4'-P-C4' energy: -143.174 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -164.183 Dist. restrs. and SS energy: 23.651 (S_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: 24 Temperature: 1.100000 Total energy: -1913.206633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.206633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.752987 (E_RNA) where: Base-Base interactions energy: -1322.566 where: short stacking energy: -539.182 Base-Backbone interact. energy: -2.571 local terms energy: -595.615145 where: bonds (distance) C4'-P energy: -118.576 bonds (distance) P-C4' energy: -101.920 flat angles C4'-P-C4' energy: -126.646 flat angles P-C4'-P energy: -79.603 tors. eta vs tors. theta energy: -168.871 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1813.748795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.748795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.430975 (E_RNA) where: Base-Base interactions energy: -1252.575 where: short stacking energy: -524.575 Base-Backbone interact. energy: -3.903 local terms energy: -562.952660 where: bonds (distance) C4'-P energy: -101.814 bonds (distance) P-C4' energy: -106.260 flat angles C4'-P-C4' energy: -124.461 flat angles P-C4'-P energy: -75.715 tors. eta vs tors. theta energy: -154.702 Dist. restrs. and SS energy: 5.682 (S_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: 24 Temperature: 1.200000 Total energy: -1733.626604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.626604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.316720 (E_RNA) where: Base-Base interactions energy: -1210.646 where: short stacking energy: -511.976 Base-Backbone interact. energy: -1.085 local terms energy: -528.585349 where: bonds (distance) C4'-P energy: -98.944 bonds (distance) P-C4' energy: -108.469 flat angles C4'-P-C4' energy: -109.461 flat angles P-C4'-P energy: -80.862 tors. eta vs tors. theta energy: -130.849 Dist. restrs. and SS energy: 6.690 (S_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: 24 Temperature: 1.250000 Total energy: -1615.352756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.047812 (E_RNA) where: Base-Base interactions energy: -1121.820 where: short stacking energy: -462.072 Base-Backbone interact. energy: 1.207 local terms energy: -505.435258 where: bonds (distance) C4'-P energy: -109.345 bonds (distance) P-C4' energy: -83.833 flat angles C4'-P-C4' energy: -104.724 flat angles P-C4'-P energy: -77.308 tors. eta vs tors. theta energy: -130.225 Dist. restrs. and SS energy: 10.695 (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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1556.951096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.951096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.064411 (E_RNA) where: Base-Base interactions energy: -1085.296 where: short stacking energy: -422.636 Base-Backbone interact. energy: -2.779 local terms energy: -475.989570 where: bonds (distance) C4'-P energy: -96.674 bonds (distance) P-C4' energy: -100.337 flat angles C4'-P-C4' energy: -128.558 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -98.465 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1437.807703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.807703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.635600 (E_RNA) where: Base-Base interactions energy: -1013.149 where: short stacking energy: -433.394 Base-Backbone interact. energy: -0.830 local terms energy: -450.656662 where: bonds (distance) C4'-P energy: -88.793 bonds (distance) P-C4' energy: -80.781 flat angles C4'-P-C4' energy: -117.623 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -105.180 Dist. restrs. and SS energy: 26.828 (S_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: -2132.861446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.861446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.517380 (E_RNA) where: Base-Base interactions energy: -1465.477 where: short stacking energy: -630.901 Base-Backbone interact. energy: -4.417 local terms energy: -668.623739 where: bonds (distance) C4'-P energy: -133.417 bonds (distance) P-C4' energy: -125.298 flat angles C4'-P-C4' energy: -129.576 flat angles P-C4'-P energy: -85.420 tors. eta vs tors. theta energy: -194.913 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2128.409462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.409462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.815082 (E_RNA) where: Base-Base interactions energy: -1465.199 where: short stacking energy: -606.118 Base-Backbone interact. energy: -1.327 local terms energy: -663.289098 where: bonds (distance) C4'-P energy: -117.909 bonds (distance) P-C4' energy: -129.020 flat angles C4'-P-C4' energy: -130.740 flat angles P-C4'-P energy: -111.647 tors. eta vs tors. theta energy: -173.972 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2003.464041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.464041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.190106 (E_RNA) where: Base-Base interactions energy: -1394.440 where: short stacking energy: -593.434 Base-Backbone interact. energy: -0.921 local terms energy: -615.828666 where: bonds (distance) C4'-P energy: -107.929 bonds (distance) P-C4' energy: -129.292 flat angles C4'-P-C4' energy: -131.397 flat angles P-C4'-P energy: -88.515 tors. eta vs tors. theta energy: -158.696 Dist. restrs. and SS energy: 7.726 (S_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: 25 Temperature: 1.050000 Total energy: -1852.072664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.072664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.636899 (E_RNA) where: Base-Base interactions energy: -1252.501 where: short stacking energy: -523.010 Base-Backbone interact. energy: -2.349 local terms energy: -616.786785 where: bonds (distance) C4'-P energy: -119.661 bonds (distance) P-C4' energy: -134.238 flat angles C4'-P-C4' energy: -127.051 flat angles P-C4'-P energy: -74.862 tors. eta vs tors. theta energy: -160.974 Dist. restrs. and SS energy: 19.564 (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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1896.728235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.728235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.648355 (E_RNA) where: Base-Base interactions energy: -1301.228 where: short stacking energy: -523.762 Base-Backbone interact. energy: -2.131 local terms energy: -604.289384 where: bonds (distance) C4'-P energy: -118.515 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -132.373 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -160.168 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1825.171435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.171435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.218344 (E_RNA) where: Base-Base interactions energy: -1244.680 where: short stacking energy: -517.418 Base-Backbone interact. energy: 1.842 local terms energy: -589.380842 where: bonds (distance) C4'-P energy: -104.733 bonds (distance) P-C4' energy: -121.791 flat angles C4'-P-C4' energy: -134.886 flat angles P-C4'-P energy: -71.329 tors. eta vs tors. theta energy: -156.642 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1736.240870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.240870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.216638 (E_RNA) where: Base-Base interactions energy: -1205.478 where: short stacking energy: -509.028 Base-Backbone interact. energy: -0.963 local terms energy: -537.775796 where: bonds (distance) C4'-P energy: -104.416 bonds (distance) P-C4' energy: -99.079 flat angles C4'-P-C4' energy: -113.420 flat angles P-C4'-P energy: -73.758 tors. eta vs tors. theta energy: -147.102 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1657.622061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.622061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.611876 (E_RNA) where: Base-Base interactions energy: -1147.549 where: short stacking energy: -483.336 Base-Backbone interact. energy: -0.009 local terms energy: -516.053933 where: bonds (distance) C4'-P energy: -114.010 bonds (distance) P-C4' energy: -87.431 flat angles C4'-P-C4' energy: -102.845 flat angles P-C4'-P energy: -83.900 tors. eta vs tors. theta energy: -127.869 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1587.409796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.409796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.077239 (E_RNA) where: Base-Base interactions energy: -1095.502 where: short stacking energy: -437.161 Base-Backbone interact. energy: -1.560 local terms energy: -505.016054 where: bonds (distance) C4'-P energy: -99.096 bonds (distance) P-C4' energy: -88.841 flat angles C4'-P-C4' energy: -116.083 flat angles P-C4'-P energy: -78.010 tors. eta vs tors. theta energy: -122.985 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1410.894143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.894143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.773696 (E_RNA) where: Base-Base interactions energy: -989.805 where: short stacking energy: -426.682 Base-Backbone interact. energy: 0.780 local terms energy: -446.748427 where: bonds (distance) C4'-P energy: -89.103 bonds (distance) P-C4' energy: -103.702 flat angles C4'-P-C4' energy: -90.571 flat angles P-C4'-P energy: -59.383 tors. eta vs tors. theta energy: -103.990 Dist. restrs. and SS energy: 24.880 (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: 26 Temperature: 0.900000 Total energy: -2181.284705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.284705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.476681 (E_RNA) where: Base-Base interactions energy: -1499.325 where: short stacking energy: -658.249 Base-Backbone interact. energy: -3.513 local terms energy: -683.638689 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -124.980 flat angles C4'-P-C4' energy: -138.184 flat angles P-C4'-P energy: -101.109 tors. eta vs tors. theta energy: -192.758 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2148.518266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.518266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.857762 (E_RNA) where: Base-Base interactions energy: -1492.296 where: short stacking energy: -623.263 Base-Backbone interact. energy: -4.196 local terms energy: -653.365263 where: bonds (distance) C4'-P energy: -119.014 bonds (distance) P-C4' energy: -121.645 flat angles C4'-P-C4' energy: -133.820 flat angles P-C4'-P energy: -87.540 tors. eta vs tors. theta energy: -191.347 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2009.764392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.764392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.125743 (E_RNA) where: Base-Base interactions energy: -1381.950 where: short stacking energy: -611.086 Base-Backbone interact. energy: -2.558 local terms energy: -631.618421 where: bonds (distance) C4'-P energy: -109.471 bonds (distance) P-C4' energy: -114.788 flat angles C4'-P-C4' energy: -138.274 flat angles P-C4'-P energy: -89.152 tors. eta vs tors. theta energy: -179.934 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1856.732973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.732973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.499518 (E_RNA) where: Base-Base interactions energy: -1272.864 where: short stacking energy: -539.301 Base-Backbone interact. energy: -4.624 local terms energy: -601.011276 where: bonds (distance) C4'-P energy: -116.074 bonds (distance) P-C4' energy: -113.035 flat angles C4'-P-C4' energy: -125.982 flat angles P-C4'-P energy: -88.317 tors. eta vs tors. theta energy: -157.603 Dist. restrs. and SS energy: 21.767 (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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1909.197217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.197217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.871188 (E_RNA) where: Base-Base interactions energy: -1306.788 where: short stacking energy: -538.498 Base-Backbone interact. energy: 3.256 local terms energy: -614.339024 where: bonds (distance) C4'-P energy: -117.693 bonds (distance) P-C4' energy: -123.572 flat angles C4'-P-C4' energy: -123.567 flat angles P-C4'-P energy: -84.661 tors. eta vs tors. theta energy: -164.847 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1820.902648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.902648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.446104 (E_RNA) where: Base-Base interactions energy: -1239.104 where: short stacking energy: -510.126 Base-Backbone interact. energy: -3.794 local terms energy: -582.548137 where: bonds (distance) C4'-P energy: -109.479 bonds (distance) P-C4' energy: -116.735 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -155.150 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1782.427075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.427075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.701523 (E_RNA) where: Base-Base interactions energy: -1228.067 where: short stacking energy: -524.669 Base-Backbone interact. energy: -1.500 local terms energy: -556.134375 where: bonds (distance) C4'-P energy: -113.313 bonds (distance) P-C4' energy: -97.953 flat angles C4'-P-C4' energy: -115.618 flat angles P-C4'-P energy: -82.327 tors. eta vs tors. theta energy: -146.924 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1634.839764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.839764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.283945 (E_RNA) where: Base-Base interactions energy: -1172.476 where: short stacking energy: -480.333 Base-Backbone interact. energy: -2.947 local terms energy: -469.860126 where: bonds (distance) C4'-P energy: -93.935 bonds (distance) P-C4' energy: -94.521 flat angles C4'-P-C4' energy: -108.338 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -120.419 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1602.963990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.963990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.761954 (E_RNA) where: Base-Base interactions energy: -1090.043 where: short stacking energy: -450.898 Base-Backbone interact. energy: 5.183 local terms energy: -529.902537 where: bonds (distance) C4'-P energy: -103.632 bonds (distance) P-C4' energy: -116.293 flat angles C4'-P-C4' energy: -115.279 flat angles P-C4'-P energy: -75.550 tors. eta vs tors. theta energy: -119.149 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1449.269338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.269338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.529418 (E_RNA) where: Base-Base interactions energy: -987.237 where: short stacking energy: -412.476 Base-Backbone interact. energy: -3.133 local terms energy: -477.158948 where: bonds (distance) C4'-P energy: -112.778 bonds (distance) P-C4' energy: -102.276 flat angles C4'-P-C4' energy: -102.890 flat angles P-C4'-P energy: -51.036 tors. eta vs tors. theta energy: -108.179 Dist. restrs. and SS energy: 18.260 (S_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: -2190.666060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.666060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.570392 (E_RNA) where: Base-Base interactions energy: -1496.521 where: short stacking energy: -657.071 Base-Backbone interact. energy: -2.008 local terms energy: -698.041192 where: bonds (distance) C4'-P energy: -126.888 bonds (distance) P-C4' energy: -129.053 flat angles C4'-P-C4' energy: -145.922 flat angles P-C4'-P energy: -94.842 tors. eta vs tors. theta energy: -201.336 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2157.712674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.712674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.541123 (E_RNA) where: Base-Base interactions energy: -1497.696 where: short stacking energy: -634.260 Base-Backbone interact. energy: -1.631 local terms energy: -662.214686 where: bonds (distance) C4'-P energy: -119.891 bonds (distance) P-C4' energy: -120.186 flat angles C4'-P-C4' energy: -136.233 flat angles P-C4'-P energy: -100.803 tors. eta vs tors. theta energy: -185.102 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2017.298161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.298161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.496684 (E_RNA) where: Base-Base interactions energy: -1369.541 where: short stacking energy: -587.090 Base-Backbone interact. energy: -3.192 local terms energy: -647.763625 where: bonds (distance) C4'-P energy: -126.512 bonds (distance) P-C4' energy: -120.287 flat angles C4'-P-C4' energy: -142.717 flat angles P-C4'-P energy: -94.171 tors. eta vs tors. theta energy: -164.076 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1884.797963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.797963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.819775 (E_RNA) where: Base-Base interactions energy: -1288.931 where: short stacking energy: -558.779 Base-Backbone interact. energy: -0.227 local terms energy: -619.662176 where: bonds (distance) C4'-P energy: -120.890 bonds (distance) P-C4' energy: -124.457 flat angles C4'-P-C4' energy: -129.293 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -156.744 Dist. restrs. and SS energy: 24.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1909.311780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.311780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.170302 (E_RNA) where: Base-Base interactions energy: -1310.417 where: short stacking energy: -574.072 Base-Backbone interact. energy: -3.732 local terms energy: -603.021352 where: bonds (distance) C4'-P energy: -107.827 bonds (distance) P-C4' energy: -107.399 flat angles C4'-P-C4' energy: -133.302 flat angles P-C4'-P energy: -81.962 tors. eta vs tors. theta energy: -172.532 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1894.028005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.028005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.560685 (E_RNA) where: Base-Base interactions energy: -1328.966 where: short stacking energy: -592.654 Base-Backbone interact. energy: 0.136 local terms energy: -574.730838 where: bonds (distance) C4'-P energy: -104.845 bonds (distance) P-C4' energy: -101.226 flat angles C4'-P-C4' energy: -131.168 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -173.637 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1796.663945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.344856 (E_RNA) where: Base-Base interactions energy: -1232.051 where: short stacking energy: -521.038 Base-Backbone interact. energy: 1.164 local terms energy: -569.458046 where: bonds (distance) C4'-P energy: -112.809 bonds (distance) P-C4' energy: -109.496 flat angles C4'-P-C4' energy: -116.803 flat angles P-C4'-P energy: -81.234 tors. eta vs tors. theta energy: -149.116 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1640.618369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.618369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.932211 (E_RNA) where: Base-Base interactions energy: -1124.368 where: short stacking energy: -471.282 Base-Backbone interact. energy: -2.990 local terms energy: -524.574053 where: bonds (distance) C4'-P energy: -111.332 bonds (distance) P-C4' energy: -94.830 flat angles C4'-P-C4' energy: -112.639 flat angles P-C4'-P energy: -76.289 tors. eta vs tors. theta energy: -129.485 Dist. restrs. and SS energy: 11.314 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1598.478927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.478927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.725230 (E_RNA) where: Base-Base interactions energy: -1104.653 where: short stacking energy: -427.838 Base-Backbone interact. energy: -2.917 local terms energy: -498.154859 where: bonds (distance) C4'-P energy: -96.476 bonds (distance) P-C4' energy: -90.916 flat angles C4'-P-C4' energy: -116.229 flat angles P-C4'-P energy: -81.635 tors. eta vs tors. theta energy: -112.898 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1424.351013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.351013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.276658 (E_RNA) where: Base-Base interactions energy: -980.359 where: short stacking energy: -415.686 Base-Backbone interact. energy: 0.303 local terms energy: -464.219879 where: bonds (distance) C4'-P energy: -78.557 bonds (distance) P-C4' energy: -101.337 flat angles C4'-P-C4' energy: -103.814 flat angles P-C4'-P energy: -76.448 tors. eta vs tors. theta energy: -104.063 Dist. restrs. and SS energy: 19.926 (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: 28 Temperature: 0.900000 Total energy: -2195.627837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.627837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.243572 (E_RNA) where: Base-Base interactions energy: -1502.074 where: short stacking energy: -644.213 Base-Backbone interact. energy: -1.887 local terms energy: -696.282514 where: bonds (distance) C4'-P energy: -126.489 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -148.560 flat angles P-C4'-P energy: -99.630 tors. eta vs tors. theta energy: -196.000 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2151.147398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.147398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.285307 (E_RNA) where: Base-Base interactions energy: -1502.978 where: short stacking energy: -623.272 Base-Backbone interact. energy: -3.561 local terms energy: -648.746959 where: bonds (distance) C4'-P energy: -104.198 bonds (distance) P-C4' energy: -126.774 flat angles C4'-P-C4' energy: -140.717 flat angles P-C4'-P energy: -94.220 tors. eta vs tors. theta energy: -182.839 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2015.663959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.663959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.757655 (E_RNA) where: Base-Base interactions energy: -1390.475 where: short stacking energy: -574.879 Base-Backbone interact. energy: -0.664 local terms energy: -632.619001 where: bonds (distance) C4'-P energy: -120.440 bonds (distance) P-C4' energy: -129.446 flat angles C4'-P-C4' energy: -135.838 flat angles P-C4'-P energy: -92.970 tors. eta vs tors. theta energy: -153.924 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1864.541306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.541306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.142292 (E_RNA) where: Base-Base interactions energy: -1285.452 where: short stacking energy: -538.050 Base-Backbone interact. energy: -1.438 local terms energy: -601.251980 where: bonds (distance) C4'-P energy: -107.880 bonds (distance) P-C4' energy: -116.043 flat angles C4'-P-C4' energy: -137.790 flat angles P-C4'-P energy: -82.719 tors. eta vs tors. theta energy: -156.820 Dist. restrs. and SS energy: 23.601 (S_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: 28 Temperature: 1.100000 Total energy: -1940.367449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.367449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.739720 (E_RNA) where: Base-Base interactions energy: -1328.073 where: short stacking energy: -570.813 Base-Backbone interact. energy: -1.950 local terms energy: -614.716775 where: bonds (distance) C4'-P energy: -116.338 bonds (distance) P-C4' energy: -116.732 flat angles C4'-P-C4' energy: -130.703 flat angles P-C4'-P energy: -84.925 tors. eta vs tors. theta energy: -166.019 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1799.048204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.048204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.835659 (E_RNA) where: Base-Base interactions energy: -1238.650 where: short stacking energy: -517.535 Base-Backbone interact. energy: 0.127 local terms energy: -566.312333 where: bonds (distance) C4'-P energy: -102.180 bonds (distance) P-C4' energy: -112.128 flat angles C4'-P-C4' energy: -126.330 flat angles P-C4'-P energy: -73.386 tors. eta vs tors. theta energy: -152.289 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1809.818070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.818070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.521627 (E_RNA) where: Base-Base interactions energy: -1234.446 where: short stacking energy: -531.809 Base-Backbone interact. energy: -3.605 local terms energy: -574.470113 where: bonds (distance) C4'-P energy: -107.690 bonds (distance) P-C4' energy: -116.985 flat angles C4'-P-C4' energy: -132.190 flat angles P-C4'-P energy: -64.039 tors. eta vs tors. theta energy: -153.565 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1640.498435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.498435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.087844 (E_RNA) where: Base-Base interactions energy: -1140.623 where: short stacking energy: -477.675 Base-Backbone interact. energy: -2.237 local terms energy: -505.228298 where: bonds (distance) C4'-P energy: -105.143 bonds (distance) P-C4' energy: -105.665 flat angles C4'-P-C4' energy: -107.374 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -129.365 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1593.827942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.827942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.138714 (E_RNA) where: Base-Base interactions energy: -1119.817 where: short stacking energy: -461.140 Base-Backbone interact. energy: 0.975 local terms energy: -480.296690 where: bonds (distance) C4'-P energy: -84.281 bonds (distance) P-C4' energy: -105.152 flat angles C4'-P-C4' energy: -103.418 flat angles P-C4'-P energy: -62.176 tors. eta vs tors. theta energy: -125.270 Dist. restrs. and SS energy: 5.311 (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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1478.607336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.607336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.510398 (E_RNA) where: Base-Base interactions energy: -1038.118 where: short stacking energy: -441.323 Base-Backbone interact. energy: -1.214 local terms energy: -459.179043 where: bonds (distance) C4'-P energy: -89.682 bonds (distance) P-C4' energy: -99.795 flat angles C4'-P-C4' energy: -110.219 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -110.553 Dist. restrs. and SS energy: 19.903 (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: 29 Temperature: 0.900000 Total energy: -2206.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.977277 (E_RNA) where: Base-Base interactions energy: -1513.602 where: short stacking energy: -665.493 Base-Backbone interact. energy: -1.604 local terms energy: -695.770622 where: bonds (distance) C4'-P energy: -122.783 bonds (distance) P-C4' energy: -133.560 flat angles C4'-P-C4' energy: -147.132 flat angles P-C4'-P energy: -93.422 tors. eta vs tors. theta energy: -198.875 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2147.309798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.309798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.067495 (E_RNA) where: Base-Base interactions energy: -1481.754 where: short stacking energy: -640.217 Base-Backbone interact. energy: -3.548 local terms energy: -662.765086 where: bonds (distance) C4'-P energy: -120.523 bonds (distance) P-C4' energy: -113.662 flat angles C4'-P-C4' energy: -147.468 flat angles P-C4'-P energy: -90.751 tors. eta vs tors. theta energy: -190.361 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2032.253716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.253716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.462171 (E_RNA) where: Base-Base interactions energy: -1393.538 where: short stacking energy: -604.867 Base-Backbone interact. energy: -2.780 local terms energy: -645.144393 where: bonds (distance) C4'-P energy: -115.459 bonds (distance) P-C4' energy: -128.245 flat angles C4'-P-C4' energy: -140.394 flat angles P-C4'-P energy: -86.400 tors. eta vs tors. theta energy: -174.645 Dist. restrs. and SS energy: 9.208 (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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2004.899894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.899894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.954975 (E_RNA) where: Base-Base interactions energy: -1376.710 where: short stacking energy: -593.552 Base-Backbone interact. energy: -2.734 local terms energy: -632.510041 where: bonds (distance) C4'-P energy: -109.458 bonds (distance) P-C4' energy: -120.262 flat angles C4'-P-C4' energy: -133.987 flat angles P-C4'-P energy: -93.036 tors. eta vs tors. theta energy: -175.767 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1836.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.373188 (E_RNA) where: Base-Base interactions energy: -1262.306 where: short stacking energy: -539.631 Base-Backbone interact. energy: -1.195 local terms energy: -587.872912 where: bonds (distance) C4'-P energy: -103.686 bonds (distance) P-C4' energy: -114.077 flat angles C4'-P-C4' energy: -128.478 flat angles P-C4'-P energy: -86.918 tors. eta vs tors. theta energy: -154.714 Dist. restrs. and SS energy: 14.921 (S_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: 29 Temperature: 1.150000 Total energy: -1839.952827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.952827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.644770 (E_RNA) where: Base-Base interactions energy: -1250.349 where: short stacking energy: -526.976 Base-Backbone interact. energy: 0.851 local terms energy: -592.146226 where: bonds (distance) C4'-P energy: -95.841 bonds (distance) P-C4' energy: -128.148 flat angles C4'-P-C4' energy: -122.124 flat angles P-C4'-P energy: -90.749 tors. eta vs tors. theta energy: -155.285 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1706.407059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.515167 (E_RNA) where: Base-Base interactions energy: -1184.024 where: short stacking energy: -507.097 Base-Backbone interact. energy: 0.806 local terms energy: -535.296570 where: bonds (distance) C4'-P energy: -111.263 bonds (distance) P-C4' energy: -93.950 flat angles C4'-P-C4' energy: -111.010 flat angles P-C4'-P energy: -65.703 tors. eta vs tors. theta energy: -153.372 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1703.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.495824 (E_RNA) where: Base-Base interactions energy: -1161.823 where: short stacking energy: -497.570 Base-Backbone interact. energy: -0.766 local terms energy: -551.907257 where: bonds (distance) C4'-P energy: -102.836 bonds (distance) P-C4' energy: -106.296 flat angles C4'-P-C4' energy: -126.920 flat angles P-C4'-P energy: -72.097 tors. eta vs tors. theta energy: -143.759 Dist. restrs. and SS energy: 11.074 (S_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: 29 Temperature: 1.300000 Total energy: -1643.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.699053 (E_RNA) where: Base-Base interactions energy: -1161.842 where: short stacking energy: -467.632 Base-Backbone interact. energy: 0.728 local terms energy: -490.584969 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -89.088 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -82.511 tors. eta vs tors. theta energy: -125.834 Dist. restrs. and SS energy: 7.826 (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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1422.620404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.620404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.307505 (E_RNA) where: Base-Base interactions energy: -987.936 where: short stacking energy: -410.989 Base-Backbone interact. energy: 0.278 local terms energy: -448.649640 where: bonds (distance) C4'-P energy: -93.007 bonds (distance) P-C4' energy: -96.235 flat angles C4'-P-C4' energy: -101.594 flat angles P-C4'-P energy: -67.144 tors. eta vs tors. theta energy: -90.670 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2203.289121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.289121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.416451 (E_RNA) where: Base-Base interactions energy: -1516.542 where: short stacking energy: -649.461 Base-Backbone interact. energy: -2.023 local terms energy: -689.851963 where: bonds (distance) C4'-P energy: -123.904 bonds (distance) P-C4' energy: -136.604 flat angles C4'-P-C4' energy: -138.295 flat angles P-C4'-P energy: -99.591 tors. eta vs tors. theta energy: -191.457 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2155.986288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.986288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.153708 (E_RNA) where: Base-Base interactions energy: -1503.914 where: short stacking energy: -617.587 Base-Backbone interact. energy: -3.116 local terms energy: -650.123471 where: bonds (distance) C4'-P energy: -117.978 bonds (distance) P-C4' energy: -123.957 flat angles C4'-P-C4' energy: -139.140 flat angles P-C4'-P energy: -90.059 tors. eta vs tors. theta energy: -178.990 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2093.358144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.358144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.889102 (E_RNA) where: Base-Base interactions energy: -1423.732 where: short stacking energy: -630.790 Base-Backbone interact. energy: -3.042 local terms energy: -670.115303 where: bonds (distance) C4'-P energy: -118.838 bonds (distance) P-C4' energy: -114.474 flat angles C4'-P-C4' energy: -140.562 flat angles P-C4'-P energy: -98.750 tors. eta vs tors. theta energy: -197.491 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1932.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.536013 (E_RNA) where: Base-Base interactions energy: -1317.834 where: short stacking energy: -566.196 Base-Backbone interact. energy: -2.165 local terms energy: -624.537033 where: bonds (distance) C4'-P energy: -108.764 bonds (distance) P-C4' energy: -119.227 flat angles C4'-P-C4' energy: -137.475 flat angles P-C4'-P energy: -86.483 tors. eta vs tors. theta energy: -172.587 Dist. restrs. and SS energy: 11.613 (S_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: 30 Temperature: 1.100000 Total energy: -1933.197281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.197281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.983174 (E_RNA) where: Base-Base interactions energy: -1333.262 where: short stacking energy: -582.599 Base-Backbone interact. energy: -1.156 local terms energy: -600.565140 where: bonds (distance) C4'-P energy: -119.514 bonds (distance) P-C4' energy: -108.889 flat angles C4'-P-C4' energy: -134.078 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -159.965 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1819.249958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.249958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.754462 (E_RNA) where: Base-Base interactions energy: -1268.878 where: short stacking energy: -527.696 Base-Backbone interact. energy: 0.277 local terms energy: -571.153132 where: bonds (distance) C4'-P energy: -107.906 bonds (distance) P-C4' energy: -97.331 flat angles C4'-P-C4' energy: -131.049 flat angles P-C4'-P energy: -79.050 tors. eta vs tors. theta energy: -155.817 Dist. restrs. and SS energy: 20.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1728.519282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.519282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.502228 (E_RNA) where: Base-Base interactions energy: -1193.932 where: short stacking energy: -499.871 Base-Backbone interact. energy: -2.266 local terms energy: -542.304411 where: bonds (distance) C4'-P energy: -102.310 bonds (distance) P-C4' energy: -103.491 flat angles C4'-P-C4' energy: -116.288 flat angles P-C4'-P energy: -77.853 tors. eta vs tors. theta energy: -142.362 Dist. restrs. and SS energy: 9.983 (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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1691.110020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.110020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.006526 (E_RNA) where: Base-Base interactions energy: -1182.715 where: short stacking energy: -473.811 Base-Backbone interact. energy: -2.566 local terms energy: -510.726236 where: bonds (distance) C4'-P energy: -80.407 bonds (distance) P-C4' energy: -104.562 flat angles C4'-P-C4' energy: -128.170 flat angles P-C4'-P energy: -74.391 tors. eta vs tors. theta energy: -123.196 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1651.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.497361 (E_RNA) where: Base-Base interactions energy: -1121.216 where: short stacking energy: -434.098 Base-Backbone interact. energy: 2.908 local terms energy: -541.189072 where: bonds (distance) C4'-P energy: -100.934 bonds (distance) P-C4' energy: -103.631 flat angles C4'-P-C4' energy: -129.177 flat angles P-C4'-P energy: -81.509 tors. eta vs tors. theta energy: -125.938 Dist. restrs. and SS energy: 7.567 (S_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: 30 Temperature: 1.350000 Total energy: -1441.841976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.841976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.505248 (E_RNA) where: Base-Base interactions energy: -987.939 where: short stacking energy: -408.603 Base-Backbone interact. energy: 0.575 local terms energy: -478.141530 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -88.727 flat angles C4'-P-C4' energy: -108.524 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -126.771 Dist. restrs. and SS energy: 23.663 (S_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: -2217.221755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.221755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.327389 (E_RNA) where: Base-Base interactions energy: -1542.285 where: short stacking energy: -658.539 Base-Backbone interact. energy: -1.557 local terms energy: -681.485400 where: bonds (distance) C4'-P energy: -130.930 bonds (distance) P-C4' energy: -111.307 flat angles C4'-P-C4' energy: -146.410 flat angles P-C4'-P energy: -95.650 tors. eta vs tors. theta energy: -197.189 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2161.075180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.075180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.451499 (E_RNA) where: Base-Base interactions energy: -1476.952 where: short stacking energy: -650.680 Base-Backbone interact. energy: -4.743 local terms energy: -681.756279 where: bonds (distance) C4'-P energy: -118.748 bonds (distance) P-C4' energy: -123.557 flat angles C4'-P-C4' energy: -137.762 flat angles P-C4'-P energy: -99.370 tors. eta vs tors. theta energy: -202.319 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2070.182831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.182831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.690554 (E_RNA) where: Base-Base interactions energy: -1430.217 where: short stacking energy: -588.621 Base-Backbone interact. energy: -3.984 local terms energy: -638.488865 where: bonds (distance) C4'-P energy: -115.305 bonds (distance) P-C4' energy: -110.034 flat angles C4'-P-C4' energy: -135.019 flat angles P-C4'-P energy: -98.921 tors. eta vs tors. theta energy: -179.210 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2037.968449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.968449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.260795 (E_RNA) where: Base-Base interactions energy: -1387.681 where: short stacking energy: -614.976 Base-Backbone interact. energy: -2.448 local terms energy: -650.131990 where: bonds (distance) C4'-P energy: -120.620 bonds (distance) P-C4' energy: -112.370 flat angles C4'-P-C4' energy: -137.389 flat angles P-C4'-P energy: -92.458 tors. eta vs tors. theta energy: -187.295 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1919.523067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.523067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.842084 (E_RNA) where: Base-Base interactions energy: -1296.748 where: short stacking energy: -519.986 Base-Backbone interact. energy: -3.445 local terms energy: -625.649053 where: bonds (distance) C4'-P energy: -123.446 bonds (distance) P-C4' energy: -126.565 flat angles C4'-P-C4' energy: -136.974 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -150.847 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1804.562086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.562086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.814982 (E_RNA) where: Base-Base interactions energy: -1250.627 where: short stacking energy: -521.857 Base-Backbone interact. energy: -2.742 local terms energy: -571.446044 where: bonds (distance) C4'-P energy: -94.083 bonds (distance) P-C4' energy: -119.960 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -79.170 tors. eta vs tors. theta energy: -154.009 Dist. restrs. and SS energy: 20.253 (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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1771.478518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.478518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.860806 (E_RNA) where: Base-Base interactions energy: -1217.431 where: short stacking energy: -486.012 Base-Backbone interact. energy: -2.272 local terms energy: -561.157574 where: bonds (distance) C4'-P energy: -105.661 bonds (distance) P-C4' energy: -115.071 flat angles C4'-P-C4' energy: -114.170 flat angles P-C4'-P energy: -81.791 tors. eta vs tors. theta energy: -144.465 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1760.522865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.522865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.640188 (E_RNA) where: Base-Base interactions energy: -1197.300 where: short stacking energy: -494.132 Base-Backbone interact. energy: -1.334 local terms energy: -571.006485 where: bonds (distance) C4'-P energy: -108.500 bonds (distance) P-C4' energy: -113.400 flat angles C4'-P-C4' energy: -137.132 flat angles P-C4'-P energy: -72.750 tors. eta vs tors. theta energy: -139.224 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1707.504896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.504896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.666040 (E_RNA) where: Base-Base interactions energy: -1171.867 where: short stacking energy: -490.589 Base-Backbone interact. energy: -4.329 local terms energy: -536.470668 where: bonds (distance) C4'-P energy: -107.623 bonds (distance) P-C4' energy: -96.405 flat angles C4'-P-C4' energy: -112.289 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -143.919 Dist. restrs. and SS energy: 5.161 (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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1442.134272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.134272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.361741 (E_RNA) where: Base-Base interactions energy: -1018.435 where: short stacking energy: -404.225 Base-Backbone interact. energy: 1.630 local terms energy: -441.557348 where: bonds (distance) C4'-P energy: -74.653 bonds (distance) P-C4' energy: -93.746 flat angles C4'-P-C4' energy: -93.730 flat angles P-C4'-P energy: -68.349 tors. eta vs tors. theta energy: -111.080 Dist. restrs. and SS energy: 16.227 (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: 32 Temperature: 0.900000 Total energy: -2212.402618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.402618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.658376 (E_RNA) where: Base-Base interactions energy: -1526.167 where: short stacking energy: -638.722 Base-Backbone interact. energy: -1.481 local terms energy: -690.009976 where: bonds (distance) C4'-P energy: -121.361 bonds (distance) P-C4' energy: -121.166 flat angles C4'-P-C4' energy: -154.518 flat angles P-C4'-P energy: -99.930 tors. eta vs tors. theta energy: -193.034 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2141.160285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.992133 (E_RNA) where: Base-Base interactions energy: -1477.522 where: short stacking energy: -652.175 Base-Backbone interact. energy: -2.118 local terms energy: -663.352195 where: bonds (distance) C4'-P energy: -110.259 bonds (distance) P-C4' energy: -117.693 flat angles C4'-P-C4' energy: -143.967 flat angles P-C4'-P energy: -96.483 tors. eta vs tors. theta energy: -194.950 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2082.448846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.448846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.089728 (E_RNA) where: Base-Base interactions energy: -1425.442 where: short stacking energy: -595.662 Base-Backbone interact. energy: -2.379 local terms energy: -656.268734 where: bonds (distance) C4'-P energy: -115.853 bonds (distance) P-C4' energy: -125.071 flat angles C4'-P-C4' energy: -139.843 flat angles P-C4'-P energy: -94.884 tors. eta vs tors. theta energy: -180.618 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2051.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.718038 (E_RNA) where: Base-Base interactions energy: -1418.817 where: short stacking energy: -585.184 Base-Backbone interact. energy: -5.423 local terms energy: -629.478162 where: bonds (distance) C4'-P energy: -111.158 bonds (distance) P-C4' energy: -117.744 flat angles C4'-P-C4' energy: -129.379 flat angles P-C4'-P energy: -91.975 tors. eta vs tors. theta energy: -179.222 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1909.418034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.418034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.627049 (E_RNA) where: Base-Base interactions energy: -1326.810 where: short stacking energy: -546.450 Base-Backbone interact. energy: -1.747 local terms energy: -587.070277 where: bonds (distance) C4'-P energy: -114.235 bonds (distance) P-C4' energy: -104.535 flat angles C4'-P-C4' energy: -125.946 flat angles P-C4'-P energy: -88.068 tors. eta vs tors. theta energy: -154.286 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1765.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.387162 (E_RNA) where: Base-Base interactions energy: -1200.526 where: short stacking energy: -522.253 Base-Backbone interact. energy: -2.387 local terms energy: -582.474215 where: bonds (distance) C4'-P energy: -100.116 bonds (distance) P-C4' energy: -125.812 flat angles C4'-P-C4' energy: -132.871 flat angles P-C4'-P energy: -79.100 tors. eta vs tors. theta energy: -144.576 Dist. restrs. and SS energy: 20.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1777.989812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.989812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.925006 (E_RNA) where: Base-Base interactions energy: -1237.050 where: short stacking energy: -528.944 Base-Backbone interact. energy: 1.666 local terms energy: -551.540778 where: bonds (distance) C4'-P energy: -104.355 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -113.142 flat angles P-C4'-P energy: -76.083 tors. eta vs tors. theta energy: -161.640 Dist. restrs. and SS energy: 8.935 (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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1712.830758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.830758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.620221 (E_RNA) where: Base-Base interactions energy: -1197.741 where: short stacking energy: -493.689 Base-Backbone interact. energy: -1.635 local terms energy: -524.244242 where: bonds (distance) C4'-P energy: -79.585 bonds (distance) P-C4' energy: -114.959 flat angles C4'-P-C4' energy: -114.735 flat angles P-C4'-P energy: -74.530 tors. eta vs tors. theta energy: -140.435 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1679.789623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.789623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.801790 (E_RNA) where: Base-Base interactions energy: -1177.659 where: short stacking energy: -477.043 Base-Backbone interact. energy: -0.593 local terms energy: -510.550254 where: bonds (distance) C4'-P energy: -81.942 bonds (distance) P-C4' energy: -118.087 flat angles C4'-P-C4' energy: -118.579 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -128.136 Dist. restrs. and SS energy: 9.012 (S_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: 32 Temperature: 1.350000 Total energy: -1496.822623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.822623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.682462 (E_RNA) where: Base-Base interactions energy: -1051.096 where: short stacking energy: -446.612 Base-Backbone interact. energy: 5.637 local terms energy: -468.224299 where: bonds (distance) C4'-P energy: -93.164 bonds (distance) P-C4' energy: -101.197 flat angles C4'-P-C4' energy: -101.232 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -119.248 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2263.772233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.772233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.253659 (E_RNA) where: Base-Base interactions energy: -1549.644 where: short stacking energy: -663.293 Base-Backbone interact. energy: -1.976 local terms energy: -717.633039 where: bonds (distance) C4'-P energy: -128.673 bonds (distance) P-C4' energy: -131.780 flat angles C4'-P-C4' energy: -147.827 flat angles P-C4'-P energy: -98.221 tors. eta vs tors. theta energy: -211.131 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2113.382144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.382144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.676686 (E_RNA) where: Base-Base interactions energy: -1458.129 where: short stacking energy: -619.370 Base-Backbone interact. energy: -1.172 local terms energy: -655.375201 where: bonds (distance) C4'-P energy: -105.689 bonds (distance) P-C4' energy: -137.871 flat angles C4'-P-C4' energy: -136.139 flat angles P-C4'-P energy: -94.975 tors. eta vs tors. theta energy: -180.702 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2089.347793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.347793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.455959 (E_RNA) where: Base-Base interactions energy: -1441.841 where: short stacking energy: -617.905 Base-Backbone interact. energy: -2.391 local terms energy: -646.224177 where: bonds (distance) C4'-P energy: -114.765 bonds (distance) P-C4' energy: -113.198 flat angles C4'-P-C4' energy: -143.966 flat angles P-C4'-P energy: -88.623 tors. eta vs tors. theta energy: -185.672 Dist. restrs. and SS energy: 1.108 (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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2020.396860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.396860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.194023 (E_RNA) where: Base-Base interactions energy: -1401.596 where: short stacking energy: -589.777 Base-Backbone interact. energy: -0.867 local terms energy: -620.730599 where: bonds (distance) C4'-P energy: -108.076 bonds (distance) P-C4' energy: -122.839 flat angles C4'-P-C4' energy: -139.465 flat angles P-C4'-P energy: -77.200 tors. eta vs tors. theta energy: -173.151 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1885.649482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.649482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.192479 (E_RNA) where: Base-Base interactions energy: -1302.499 where: short stacking energy: -564.189 Base-Backbone interact. energy: -1.876 local terms energy: -587.817392 where: bonds (distance) C4'-P energy: -98.440 bonds (distance) P-C4' energy: -118.370 flat angles C4'-P-C4' energy: -125.234 flat angles P-C4'-P energy: -81.251 tors. eta vs tors. theta energy: -164.522 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. 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: -1905.273917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.273917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.320635 (E_RNA) where: Base-Base interactions energy: -1317.509 where: short stacking energy: -569.220 Base-Backbone interact. energy: -4.411 local terms energy: -588.400254 where: bonds (distance) C4'-P energy: -106.867 bonds (distance) P-C4' energy: -113.204 flat angles C4'-P-C4' energy: -128.388 flat angles P-C4'-P energy: -70.436 tors. eta vs tors. theta energy: -169.505 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1708.677436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.677436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.593671 (E_RNA) where: Base-Base interactions energy: -1195.899 where: short stacking energy: -482.691 Base-Backbone interact. energy: -2.349 local terms energy: -525.345945 where: bonds (distance) C4'-P energy: -92.637 bonds (distance) P-C4' energy: -121.849 flat angles C4'-P-C4' energy: -116.381 flat angles P-C4'-P energy: -74.061 tors. eta vs tors. theta energy: -120.418 Dist. restrs. and SS energy: 14.916 (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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1702.661577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.661577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.634240 (E_RNA) where: Base-Base interactions energy: -1197.224 where: short stacking energy: -507.608 Base-Backbone interact. energy: -1.454 local terms energy: -509.955954 where: bonds (distance) C4'-P energy: -97.180 bonds (distance) P-C4' energy: -94.610 flat angles C4'-P-C4' energy: -114.090 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -140.614 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1674.646613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.646613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.200442 (E_RNA) where: Base-Base interactions energy: -1144.005 where: short stacking energy: -481.036 Base-Backbone interact. energy: -2.762 local terms energy: -541.433621 where: bonds (distance) C4'-P energy: -116.057 bonds (distance) P-C4' energy: -95.375 flat angles C4'-P-C4' energy: -115.474 flat angles P-C4'-P energy: -86.142 tors. eta vs tors. theta energy: -128.386 Dist. restrs. and SS energy: 13.554 (S_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: 33 Temperature: 1.350000 Total energy: -1504.506919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.506919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.716817 (E_RNA) where: Base-Base interactions energy: -1059.669 where: short stacking energy: -432.288 Base-Backbone interact. energy: 0.743 local terms energy: -460.790767 where: bonds (distance) C4'-P energy: -88.010 bonds (distance) P-C4' energy: -91.772 flat angles C4'-P-C4' energy: -116.187 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -106.662 Dist. restrs. and SS energy: 15.210 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2241.672032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.672032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.875678 (E_RNA) where: Base-Base interactions energy: -1550.461 where: short stacking energy: -671.849 Base-Backbone interact. energy: -1.512 local terms energy: -694.902928 where: bonds (distance) C4'-P energy: -126.949 bonds (distance) P-C4' energy: -127.939 flat angles C4'-P-C4' energy: -144.413 flat angles P-C4'-P energy: -93.302 tors. eta vs tors. theta energy: -202.300 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2140.806130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.806130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.801103 (E_RNA) where: Base-Base interactions energy: -1459.324 where: short stacking energy: -621.950 Base-Backbone interact. energy: -2.815 local terms energy: -679.662463 where: bonds (distance) C4'-P energy: -113.166 bonds (distance) P-C4' energy: -129.169 flat angles C4'-P-C4' energy: -141.964 flat angles P-C4'-P energy: -106.738 tors. eta vs tors. theta energy: -188.625 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2115.976240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.976240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.435396 (E_RNA) where: Base-Base interactions energy: -1453.681 where: short stacking energy: -619.071 Base-Backbone interact. energy: -3.123 local terms energy: -661.631919 where: bonds (distance) C4'-P energy: -112.653 bonds (distance) P-C4' energy: -124.128 flat angles C4'-P-C4' energy: -135.178 flat angles P-C4'-P energy: -102.661 tors. eta vs tors. theta energy: -187.011 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2036.352613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.352613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.689874 (E_RNA) where: Base-Base interactions energy: -1396.170 where: short stacking energy: -609.089 Base-Backbone interact. energy: -0.488 local terms energy: -643.032496 where: bonds (distance) C4'-P energy: -122.901 bonds (distance) P-C4' energy: -109.767 flat angles C4'-P-C4' energy: -141.489 flat angles P-C4'-P energy: -92.608 tors. eta vs tors. theta energy: -176.267 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1941.469168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.469168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.855914 (E_RNA) where: Base-Base interactions energy: -1327.819 where: short stacking energy: -551.286 Base-Backbone interact. energy: -1.607 local terms energy: -618.430122 where: bonds (distance) C4'-P energy: -109.203 bonds (distance) P-C4' energy: -123.746 flat angles C4'-P-C4' energy: -127.320 flat angles P-C4'-P energy: -93.958 tors. eta vs tors. theta energy: -164.203 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1811.713909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.713909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.734246 (E_RNA) where: Base-Base interactions energy: -1235.003 where: short stacking energy: -505.911 Base-Backbone interact. energy: -3.141 local terms energy: -578.590551 where: bonds (distance) C4'-P energy: -114.836 bonds (distance) P-C4' energy: -109.509 flat angles C4'-P-C4' energy: -123.401 flat angles P-C4'-P energy: -85.066 tors. eta vs tors. theta energy: -145.778 Dist. restrs. and SS energy: 5.020 (S_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: 34 Temperature: 1.200000 Total energy: -1748.898018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.898018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.471758 (E_RNA) where: Base-Base interactions energy: -1200.221 where: short stacking energy: -507.131 Base-Backbone interact. energy: 0.483 local terms energy: -553.733110 where: bonds (distance) C4'-P energy: -87.095 bonds (distance) P-C4' energy: -119.285 flat angles C4'-P-C4' energy: -132.398 flat angles P-C4'-P energy: -79.641 tors. eta vs tors. theta energy: -135.314 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1611.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.419682 (E_RNA) where: Base-Base interactions energy: -1130.946 where: short stacking energy: -474.736 Base-Backbone interact. energy: 1.740 local terms energy: -498.213405 where: bonds (distance) C4'-P energy: -96.199 bonds (distance) P-C4' energy: -90.121 flat angles C4'-P-C4' energy: -110.769 flat angles P-C4'-P energy: -76.772 tors. eta vs tors. theta energy: -124.352 Dist. restrs. and SS energy: 15.445 (S_DIST_RNA) chem. 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: -1669.526613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.526613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.020121 (E_RNA) where: Base-Base interactions energy: -1163.363 where: short stacking energy: -474.106 Base-Backbone interact. energy: -1.176 local terms energy: -515.480509 where: bonds (distance) C4'-P energy: -93.623 bonds (distance) P-C4' energy: -125.689 flat angles C4'-P-C4' energy: -105.934 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -126.178 Dist. restrs. and SS energy: 10.494 (S_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: 34 Temperature: 1.350000 Total energy: -1565.857572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.857572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.244369 (E_RNA) where: Base-Base interactions energy: -1060.257 where: short stacking energy: -462.172 Base-Backbone interact. energy: 1.274 local terms energy: -523.262019 where: bonds (distance) C4'-P energy: -92.012 bonds (distance) P-C4' energy: -110.225 flat angles C4'-P-C4' energy: -113.704 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -138.135 Dist. restrs. and SS energy: 16.387 (S_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: -2244.529031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.529031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.652944 (E_RNA) where: Base-Base interactions energy: -1566.980 where: short stacking energy: -661.007 Base-Backbone interact. energy: -1.402 local terms energy: -680.271124 where: bonds (distance) C4'-P energy: -128.923 bonds (distance) P-C4' energy: -126.925 flat angles C4'-P-C4' energy: -139.955 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -195.830 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2157.249488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.249488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.387836 (E_RNA) where: Base-Base interactions energy: -1495.283 where: short stacking energy: -610.689 Base-Backbone interact. energy: -2.587 local terms energy: -661.517722 where: bonds (distance) C4'-P energy: -117.243 bonds (distance) P-C4' energy: -127.574 flat angles C4'-P-C4' energy: -137.115 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -187.715 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2116.053124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.053124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.700090 (E_RNA) where: Base-Base interactions energy: -1470.155 where: short stacking energy: -596.539 Base-Backbone interact. energy: -2.223 local terms energy: -644.322732 where: bonds (distance) C4'-P energy: -110.796 bonds (distance) P-C4' energy: -126.048 flat angles C4'-P-C4' energy: -126.491 flat angles P-C4'-P energy: -100.970 tors. eta vs tors. theta energy: -180.018 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2009.714272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.714272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.921505 (E_RNA) where: Base-Base interactions energy: -1397.342 where: short stacking energy: -585.684 Base-Backbone interact. energy: 0.640 local terms energy: -614.218876 where: bonds (distance) C4'-P energy: -104.910 bonds (distance) P-C4' energy: -130.147 flat angles C4'-P-C4' energy: -132.669 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -168.650 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1918.711108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.711108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.756858 (E_RNA) where: Base-Base interactions energy: -1354.994 where: short stacking energy: -570.951 Base-Backbone interact. energy: -0.439 local terms energy: -572.324069 where: bonds (distance) C4'-P energy: -103.056 bonds (distance) P-C4' energy: -94.612 flat angles C4'-P-C4' energy: -125.617 flat angles P-C4'-P energy: -89.221 tors. eta vs tors. theta energy: -159.817 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1832.484775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.484775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.261932 (E_RNA) where: Base-Base interactions energy: -1238.403 where: short stacking energy: -532.878 Base-Backbone interact. energy: -3.349 local terms energy: -596.509249 where: bonds (distance) C4'-P energy: -122.175 bonds (distance) P-C4' energy: -104.038 flat angles C4'-P-C4' energy: -128.635 flat angles P-C4'-P energy: -90.559 tors. eta vs tors. theta energy: -151.102 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1746.262075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.262075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.030325 (E_RNA) where: Base-Base interactions energy: -1216.299 where: short stacking energy: -504.073 Base-Backbone interact. energy: -3.013 local terms energy: -535.718243 where: bonds (distance) C4'-P energy: -98.602 bonds (distance) P-C4' energy: -115.668 flat angles C4'-P-C4' energy: -102.625 flat angles P-C4'-P energy: -77.364 tors. eta vs tors. theta energy: -141.458 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1701.589557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.589557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.641555 (E_RNA) where: Base-Base interactions energy: -1172.796 where: short stacking energy: -497.803 Base-Backbone interact. energy: -2.029 local terms energy: -529.816760 where: bonds (distance) C4'-P energy: -95.242 bonds (distance) P-C4' energy: -103.263 flat angles C4'-P-C4' energy: -113.150 flat angles P-C4'-P energy: -76.898 tors. eta vs tors. theta energy: -141.265 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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1647.291134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.291134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.457645 (E_RNA) where: Base-Base interactions energy: -1137.101 where: short stacking energy: -463.143 Base-Backbone interact. energy: 7.200 local terms energy: -527.555811 where: bonds (distance) C4'-P energy: -112.014 bonds (distance) P-C4' energy: -93.634 flat angles C4'-P-C4' energy: -114.711 flat angles P-C4'-P energy: -84.072 tors. eta vs tors. theta energy: -123.125 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1566.154978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.154978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.535007 (E_RNA) where: Base-Base interactions energy: -1107.853 where: short stacking energy: -464.157 Base-Backbone interact. energy: 1.674 local terms energy: -472.355541 where: bonds (distance) C4'-P energy: -77.804 bonds (distance) P-C4' energy: -115.845 flat angles C4'-P-C4' energy: -99.008 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -120.882 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2251.335268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.335268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.105706 (E_RNA) where: Base-Base interactions energy: -1563.710 where: short stacking energy: -657.735 Base-Backbone interact. energy: -4.573 local terms energy: -689.821950 where: bonds (distance) C4'-P energy: -124.849 bonds (distance) P-C4' energy: -123.747 flat angles C4'-P-C4' energy: -141.442 flat angles P-C4'-P energy: -104.801 tors. eta vs tors. theta energy: -194.983 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2157.978099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.978099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.421263 (E_RNA) where: Base-Base interactions energy: -1481.625 where: short stacking energy: -632.992 Base-Backbone interact. energy: -1.023 local terms energy: -676.773081 where: bonds (distance) C4'-P energy: -131.627 bonds (distance) P-C4' energy: -121.257 flat angles C4'-P-C4' energy: -151.200 flat angles P-C4'-P energy: -89.365 tors. eta vs tors. theta energy: -183.324 Dist. restrs. and SS energy: 1.443 (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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2143.792134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.792134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.366728 (E_RNA) where: Base-Base interactions energy: -1491.581 where: short stacking energy: -619.078 Base-Backbone interact. energy: -2.214 local terms energy: -651.571807 where: bonds (distance) C4'-P energy: -114.711 bonds (distance) P-C4' energy: -120.236 flat angles C4'-P-C4' energy: -133.313 flat angles P-C4'-P energy: -91.068 tors. eta vs tors. theta energy: -192.243 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2011.998535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.998535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.319156 (E_RNA) where: Base-Base interactions energy: -1392.186 where: short stacking energy: -584.104 Base-Backbone interact. energy: -1.654 local terms energy: -620.479593 where: bonds (distance) C4'-P energy: -118.104 bonds (distance) P-C4' energy: -106.737 flat angles C4'-P-C4' energy: -131.863 flat angles P-C4'-P energy: -92.765 tors. eta vs tors. theta energy: -171.012 Dist. restrs. and SS energy: 2.321 (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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1947.795403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.795403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.882692 (E_RNA) where: Base-Base interactions energy: -1360.387 where: short stacking energy: -540.442 Base-Backbone interact. energy: -1.245 local terms energy: -592.250559 where: bonds (distance) C4'-P energy: -105.392 bonds (distance) P-C4' energy: -121.836 flat angles C4'-P-C4' energy: -116.616 flat angles P-C4'-P energy: -78.175 tors. eta vs tors. theta energy: -170.232 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1859.247993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.247993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.702896 (E_RNA) where: Base-Base interactions energy: -1275.440 where: short stacking energy: -540.154 Base-Backbone interact. energy: 0.023 local terms energy: -588.285463 where: bonds (distance) C4'-P energy: -104.525 bonds (distance) P-C4' energy: -127.301 flat angles C4'-P-C4' energy: -127.165 flat angles P-C4'-P energy: -83.926 tors. eta vs tors. theta energy: -145.369 Dist. restrs. and SS energy: 4.455 (S_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: 36 Temperature: 1.200000 Total energy: -1764.523339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.523339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.616077 (E_RNA) where: Base-Base interactions energy: -1232.231 where: short stacking energy: -507.968 Base-Backbone interact. energy: -2.518 local terms energy: -533.867071 where: bonds (distance) C4'-P energy: -94.130 bonds (distance) P-C4' energy: -116.671 flat angles C4'-P-C4' energy: -105.086 flat angles P-C4'-P energy: -73.849 tors. eta vs tors. theta energy: -144.130 Dist. restrs. and SS energy: 4.093 (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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1714.723449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.723449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.820111 (E_RNA) where: Base-Base interactions energy: -1176.721 where: short stacking energy: -491.791 Base-Backbone interact. energy: -0.038 local terms energy: -548.060776 where: bonds (distance) C4'-P energy: -109.108 bonds (distance) P-C4' energy: -110.756 flat angles C4'-P-C4' energy: -108.821 flat angles P-C4'-P energy: -80.020 tors. eta vs tors. theta energy: -139.357 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1615.743473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.743473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.582812 (E_RNA) where: Base-Base interactions energy: -1105.769 where: short stacking energy: -466.748 Base-Backbone interact. energy: -2.162 local terms energy: -520.652107 where: bonds (distance) C4'-P energy: -106.318 bonds (distance) P-C4' energy: -85.742 flat angles C4'-P-C4' energy: -128.210 flat angles P-C4'-P energy: -74.702 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: 12.839 (S_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: 36 Temperature: 1.350000 Total energy: -1534.269685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.269685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.226518 (E_RNA) where: Base-Base interactions energy: -1065.173 where: short stacking energy: -440.709 Base-Backbone interact. energy: -2.687 local terms energy: -479.366972 where: bonds (distance) C4'-P energy: -80.655 bonds (distance) P-C4' energy: -92.416 flat angles C4'-P-C4' energy: -118.663 flat angles P-C4'-P energy: -68.452 tors. eta vs tors. theta energy: -119.181 Dist. restrs. and SS energy: 12.957 (S_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: -2254.907497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.907497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.399035 (E_RNA) where: Base-Base interactions energy: -1541.478 where: short stacking energy: -656.942 Base-Backbone interact. energy: -1.467 local terms energy: -715.453877 where: bonds (distance) C4'-P energy: -131.162 bonds (distance) P-C4' energy: -136.237 flat angles C4'-P-C4' energy: -142.080 flat angles P-C4'-P energy: -105.619 tors. eta vs tors. theta energy: -200.355 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2186.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.978099 (E_RNA) where: Base-Base interactions energy: -1504.706 where: short stacking energy: -656.211 Base-Backbone interact. energy: -3.867 local terms energy: -679.405738 where: bonds (distance) C4'-P energy: -119.414 bonds (distance) P-C4' energy: -129.206 flat angles C4'-P-C4' energy: -141.533 flat angles P-C4'-P energy: -89.854 tors. eta vs tors. theta energy: -199.398 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2191.420362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.420362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.116538 (E_RNA) where: Base-Base interactions energy: -1519.084 where: short stacking energy: -626.545 Base-Backbone interact. energy: -3.946 local terms energy: -671.086636 where: bonds (distance) C4'-P energy: -110.297 bonds (distance) P-C4' energy: -125.556 flat angles C4'-P-C4' energy: -144.059 flat angles P-C4'-P energy: -95.786 tors. eta vs tors. theta energy: -195.389 Dist. restrs. and SS energy: 2.696 (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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2019.196566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.196566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.305588 (E_RNA) where: Base-Base interactions energy: -1382.035 where: short stacking energy: -573.103 Base-Backbone interact. energy: -2.918 local terms energy: -637.352412 where: bonds (distance) C4'-P energy: -114.413 bonds (distance) P-C4' energy: -124.864 flat angles C4'-P-C4' energy: -138.086 flat angles P-C4'-P energy: -88.991 tors. eta vs tors. theta energy: -170.998 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. 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: -1942.690521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.690521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.553629 (E_RNA) where: Base-Base interactions energy: -1320.807 where: short stacking energy: -545.774 Base-Backbone interact. energy: -1.963 local terms energy: -628.783141 where: bonds (distance) C4'-P energy: -110.323 bonds (distance) P-C4' energy: -125.822 flat angles C4'-P-C4' energy: -136.216 flat angles P-C4'-P energy: -89.920 tors. eta vs tors. theta energy: -166.503 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1849.756465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.756465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.046489 (E_RNA) where: Base-Base interactions energy: -1273.214 where: short stacking energy: -536.880 Base-Backbone interact. energy: -2.209 local terms energy: -577.623773 where: bonds (distance) C4'-P energy: -102.718 bonds (distance) P-C4' energy: -109.689 flat angles C4'-P-C4' energy: -124.866 flat angles P-C4'-P energy: -90.545 tors. eta vs tors. theta energy: -149.806 Dist. restrs. and SS energy: 3.290 (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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1738.902654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.902654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.774139 (E_RNA) where: Base-Base interactions energy: -1223.846 where: short stacking energy: -509.053 Base-Backbone interact. energy: -0.517 local terms energy: -520.410868 where: bonds (distance) C4'-P energy: -93.644 bonds (distance) P-C4' energy: -85.153 flat angles C4'-P-C4' energy: -118.242 flat angles P-C4'-P energy: -83.026 tors. eta vs tors. theta energy: -140.347 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1737.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.467739 (E_RNA) where: Base-Base interactions energy: -1182.918 where: short stacking energy: -485.330 Base-Backbone interact. energy: 0.225 local terms energy: -561.774482 where: bonds (distance) C4'-P energy: -98.635 bonds (distance) P-C4' energy: -101.680 flat angles C4'-P-C4' energy: -121.721 flat angles P-C4'-P energy: -97.218 tors. eta vs tors. theta energy: -142.521 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: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1659.123692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.123692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.615115 (E_RNA) where: Base-Base interactions energy: -1161.858 where: short stacking energy: -473.743 Base-Backbone interact. energy: -2.652 local terms energy: -499.104961 where: bonds (distance) C4'-P energy: -90.599 bonds (distance) P-C4' energy: -94.460 flat angles C4'-P-C4' energy: -110.562 flat angles P-C4'-P energy: -76.293 tors. eta vs tors. theta energy: -127.192 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1580.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.695621 (E_RNA) where: Base-Base interactions energy: -1108.631 where: short stacking energy: -474.090 Base-Backbone interact. energy: -0.360 local terms energy: -486.704366 where: bonds (distance) C4'-P energy: -96.433 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -109.812 flat angles P-C4'-P energy: -64.184 tors. eta vs tors. theta energy: -118.723 Dist. restrs. and SS energy: 15.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2238.891435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.891435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.983448 (E_RNA) where: Base-Base interactions energy: -1557.199 where: short stacking energy: -668.329 Base-Backbone interact. energy: -0.972 local terms energy: -681.812271 where: bonds (distance) C4'-P energy: -121.956 bonds (distance) P-C4' energy: -120.159 flat angles C4'-P-C4' energy: -139.682 flat angles P-C4'-P energy: -98.769 tors. eta vs tors. theta energy: -201.247 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2195.218248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.218248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.148185 (E_RNA) where: Base-Base interactions energy: -1503.471 where: short stacking energy: -633.824 Base-Backbone interact. energy: -3.531 local terms energy: -694.146409 where: bonds (distance) C4'-P energy: -125.516 bonds (distance) P-C4' energy: -134.020 flat angles C4'-P-C4' energy: -145.032 flat angles P-C4'-P energy: -94.987 tors. eta vs tors. theta energy: -194.591 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2193.477470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.477470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.860240 (E_RNA) where: Base-Base interactions energy: -1519.438 where: short stacking energy: -633.773 Base-Backbone interact. energy: -1.587 local terms energy: -673.835067 where: bonds (distance) C4'-P energy: -120.000 bonds (distance) P-C4' energy: -113.852 flat angles C4'-P-C4' energy: -144.200 flat angles P-C4'-P energy: -103.945 tors. eta vs tors. theta energy: -191.838 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2062.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.625381 (E_RNA) where: Base-Base interactions energy: -1423.046 where: short stacking energy: -618.791 Base-Backbone interact. energy: -1.394 local terms energy: -641.185441 where: bonds (distance) C4'-P energy: -122.634 bonds (distance) P-C4' energy: -115.269 flat angles C4'-P-C4' energy: -136.632 flat angles P-C4'-P energy: -83.266 tors. eta vs tors. theta energy: -183.385 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1950.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.948006 (E_RNA) where: Base-Base interactions energy: -1314.347 where: short stacking energy: -568.596 Base-Backbone interact. energy: -2.066 local terms energy: -640.534257 where: bonds (distance) C4'-P energy: -122.283 bonds (distance) P-C4' energy: -125.254 flat angles C4'-P-C4' energy: -130.736 flat angles P-C4'-P energy: -102.138 tors. eta vs tors. theta energy: -160.124 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1916.670681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.670681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.471221 (E_RNA) where: Base-Base interactions energy: -1336.514 where: short stacking energy: -539.237 Base-Backbone interact. energy: -1.810 local terms energy: -581.147248 where: bonds (distance) C4'-P energy: -108.867 bonds (distance) P-C4' energy: -119.564 flat angles C4'-P-C4' energy: -120.729 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -151.668 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1823.716513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.716513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.130959 (E_RNA) where: Base-Base interactions energy: -1265.713 where: short stacking energy: -542.040 Base-Backbone interact. energy: -1.932 local terms energy: -564.485954 where: bonds (distance) C4'-P energy: -105.443 bonds (distance) P-C4' energy: -105.843 flat angles C4'-P-C4' energy: -125.040 flat angles P-C4'-P energy: -73.161 tors. eta vs tors. theta energy: -155.000 Dist. restrs. and SS energy: 8.414 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1741.282507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.282507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.186329 (E_RNA) where: Base-Base interactions energy: -1197.486 where: short stacking energy: -499.326 Base-Backbone interact. energy: 0.847 local terms energy: -555.546892 where: bonds (distance) C4'-P energy: -110.015 bonds (distance) P-C4' energy: -111.846 flat angles C4'-P-C4' energy: -110.831 flat angles P-C4'-P energy: -79.163 tors. eta vs tors. theta energy: -143.692 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1684.926354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.926354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.685562 (E_RNA) where: Base-Base interactions energy: -1180.359 where: short stacking energy: -476.963 Base-Backbone interact. energy: -2.826 local terms energy: -509.500203 where: bonds (distance) C4'-P energy: -89.444 bonds (distance) P-C4' energy: -96.988 flat angles C4'-P-C4' energy: -115.345 flat angles P-C4'-P energy: -82.389 tors. eta vs tors. theta energy: -125.333 Dist. restrs. and SS energy: 7.759 (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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1534.527748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.527748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.296032 (E_RNA) where: Base-Base interactions energy: -1071.954 where: short stacking energy: -445.733 Base-Backbone interact. energy: -1.572 local terms energy: -475.770117 where: bonds (distance) C4'-P energy: -97.859 bonds (distance) P-C4' energy: -100.126 flat angles C4'-P-C4' energy: -94.040 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -122.324 Dist. restrs. and SS energy: 14.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2232.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.645766 (E_RNA) where: Base-Base interactions energy: -1546.999 where: short stacking energy: -666.064 Base-Backbone interact. energy: 2.229 local terms energy: -689.875845 where: bonds (distance) C4'-P energy: -123.510 bonds (distance) P-C4' energy: -124.904 flat angles C4'-P-C4' energy: -140.820 flat angles P-C4'-P energy: -103.576 tors. eta vs tors. theta energy: -197.066 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2222.341499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.341499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.187070 (E_RNA) where: Base-Base interactions energy: -1543.627 where: short stacking energy: -641.361 Base-Backbone interact. energy: -2.879 local terms energy: -677.681790 where: bonds (distance) C4'-P energy: -114.089 bonds (distance) P-C4' energy: -129.302 flat angles C4'-P-C4' energy: -143.343 flat angles P-C4'-P energy: -105.494 tors. eta vs tors. theta energy: -185.453 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2128.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.126385 (E_RNA) where: Base-Base interactions energy: -1494.840 where: short stacking energy: -656.397 Base-Backbone interact. energy: -0.997 local terms energy: -640.289752 where: bonds (distance) C4'-P energy: -98.183 bonds (distance) P-C4' energy: -113.186 flat angles C4'-P-C4' energy: -134.891 flat angles P-C4'-P energy: -94.216 tors. eta vs tors. theta energy: -199.813 Dist. restrs. and SS energy: 7.882 (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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2055.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.450300 (E_RNA) where: Base-Base interactions energy: -1418.030 where: short stacking energy: -583.305 Base-Backbone interact. energy: -4.165 local terms energy: -636.255352 where: bonds (distance) C4'-P energy: -110.821 bonds (distance) P-C4' energy: -115.246 flat angles C4'-P-C4' energy: -138.075 flat angles P-C4'-P energy: -91.742 tors. eta vs tors. theta energy: -180.371 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1947.587109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.587109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.670121 (E_RNA) where: Base-Base interactions energy: -1327.358 where: short stacking energy: -566.951 Base-Backbone interact. energy: -1.004 local terms energy: -626.307713 where: bonds (distance) C4'-P energy: -111.472 bonds (distance) P-C4' energy: -122.120 flat angles C4'-P-C4' energy: -134.098 flat angles P-C4'-P energy: -85.970 tors. eta vs tors. theta energy: -172.647 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1891.509794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.509794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.124597 (E_RNA) where: Base-Base interactions energy: -1322.591 where: short stacking energy: -540.743 Base-Backbone interact. energy: -1.917 local terms energy: -570.617124 where: bonds (distance) C4'-P energy: -105.705 bonds (distance) P-C4' energy: -120.446 flat angles C4'-P-C4' energy: -119.269 flat angles P-C4'-P energy: -72.391 tors. eta vs tors. theta energy: -152.806 Dist. restrs. and SS energy: 3.615 (S_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: 39 Temperature: 1.200000 Total energy: -1854.935796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.935796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.849015 (E_RNA) where: Base-Base interactions energy: -1266.177 where: short stacking energy: -554.359 Base-Backbone interact. energy: 0.564 local terms energy: -593.235845 where: bonds (distance) C4'-P energy: -100.190 bonds (distance) P-C4' energy: -116.299 flat angles C4'-P-C4' energy: -134.753 flat angles P-C4'-P energy: -78.452 tors. eta vs tors. theta energy: -163.542 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1744.363619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.363619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.455376 (E_RNA) where: Base-Base interactions energy: -1187.487 where: short stacking energy: -504.891 Base-Backbone interact. energy: 7.487 local terms energy: -569.455280 where: bonds (distance) C4'-P energy: -101.470 bonds (distance) P-C4' energy: -111.556 flat angles C4'-P-C4' energy: -131.932 flat angles P-C4'-P energy: -76.031 tors. eta vs tors. theta energy: -148.466 Dist. restrs. and SS energy: 5.092 (S_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: -1712.279716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.279716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.379451 (E_RNA) where: Base-Base interactions energy: -1196.969 where: short stacking energy: -509.976 Base-Backbone interact. energy: 2.829 local terms energy: -527.239586 where: bonds (distance) C4'-P energy: -86.531 bonds (distance) P-C4' energy: -98.519 flat angles C4'-P-C4' energy: -125.113 flat angles P-C4'-P energy: -75.077 tors. eta vs tors. theta energy: -142.000 Dist. restrs. and SS energy: 9.100 (S_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: 39 Temperature: 1.350000 Total energy: -1540.366252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.366252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.100185 (E_RNA) where: Base-Base interactions energy: -1074.314 where: short stacking energy: -437.978 Base-Backbone interact. energy: -2.130 local terms energy: -477.655638 where: bonds (distance) C4'-P energy: -102.000 bonds (distance) P-C4' energy: -112.477 flat angles C4'-P-C4' energy: -98.684 flat angles P-C4'-P energy: -57.416 tors. eta vs tors. theta energy: -107.078 Dist. restrs. and SS energy: 13.734 (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: 40 Temperature: 0.900000 Total energy: -2232.019247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.019247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.403900 (E_RNA) where: Base-Base interactions energy: -1539.353 where: short stacking energy: -661.089 Base-Backbone interact. energy: -3.147 local terms energy: -690.903694 where: bonds (distance) C4'-P energy: -124.097 bonds (distance) P-C4' energy: -120.592 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -94.637 tors. eta vs tors. theta energy: -205.922 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2232.393887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.393887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.020414 (E_RNA) where: Base-Base interactions energy: -1555.479 where: short stacking energy: -641.782 Base-Backbone interact. energy: 0.151 local terms energy: -678.692697 where: bonds (distance) C4'-P energy: -129.388 bonds (distance) P-C4' energy: -123.896 flat angles C4'-P-C4' energy: -134.973 flat angles P-C4'-P energy: -106.188 tors. eta vs tors. theta energy: -184.248 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2139.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.022129 (E_RNA) where: Base-Base interactions energy: -1485.553 where: short stacking energy: -664.825 Base-Backbone interact. energy: -2.711 local terms energy: -656.757613 where: bonds (distance) C4'-P energy: -114.032 bonds (distance) P-C4' energy: -106.449 flat angles C4'-P-C4' energy: -145.376 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -198.515 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2066.671452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.671452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.221084 (E_RNA) where: Base-Base interactions energy: -1435.193 where: short stacking energy: -605.248 Base-Backbone interact. energy: -1.325 local terms energy: -632.702595 where: bonds (distance) C4'-P energy: -127.078 bonds (distance) P-C4' energy: -99.701 flat angles C4'-P-C4' energy: -143.449 flat angles P-C4'-P energy: -82.541 tors. eta vs tors. theta energy: -179.934 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. 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: -1941.449698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.449698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.565899 (E_RNA) where: Base-Base interactions energy: -1327.060 where: short stacking energy: -588.241 Base-Backbone interact. energy: -1.703 local terms energy: -616.802774 where: bonds (distance) C4'-P energy: -117.210 bonds (distance) P-C4' energy: -117.007 flat angles C4'-P-C4' energy: -117.037 flat angles P-C4'-P energy: -91.496 tors. eta vs tors. theta energy: -174.052 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1898.779456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.779456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.177762 (E_RNA) where: Base-Base interactions energy: -1315.810 where: short stacking energy: -564.100 Base-Backbone interact. energy: -2.977 local terms energy: -585.391304 where: bonds (distance) C4'-P energy: -121.645 bonds (distance) P-C4' energy: -107.912 flat angles C4'-P-C4' energy: -114.804 flat angles P-C4'-P energy: -82.334 tors. eta vs tors. theta energy: -158.696 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1858.265090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.265090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.087250 (E_RNA) where: Base-Base interactions energy: -1307.136 where: short stacking energy: -538.607 Base-Backbone interact. energy: -0.785 local terms energy: -557.165568 where: bonds (distance) C4'-P energy: -112.170 bonds (distance) P-C4' energy: -101.981 flat angles C4'-P-C4' energy: -113.598 flat angles P-C4'-P energy: -74.128 tors. eta vs tors. theta energy: -155.288 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: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1739.125516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.125516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.422635 (E_RNA) where: Base-Base interactions energy: -1220.145 where: short stacking energy: -511.020 Base-Backbone interact. energy: 1.024 local terms energy: -530.301721 where: bonds (distance) C4'-P energy: -103.104 bonds (distance) P-C4' energy: -102.906 flat angles C4'-P-C4' energy: -115.092 flat angles P-C4'-P energy: -72.033 tors. eta vs tors. theta energy: -137.167 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1711.580589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.580589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.172444 (E_RNA) where: Base-Base interactions energy: -1199.274 where: short stacking energy: -521.964 Base-Backbone interact. energy: -0.433 local terms energy: -524.465285 where: bonds (distance) C4'-P energy: -105.630 bonds (distance) P-C4' energy: -81.886 flat angles C4'-P-C4' energy: -114.194 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -155.209 Dist. restrs. and SS energy: 12.592 (S_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: 40 Temperature: 1.350000 Total energy: -1520.164207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.164207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.329332 (E_RNA) where: Base-Base interactions energy: -1085.792 where: short stacking energy: -467.317 Base-Backbone interact. energy: -1.318 local terms energy: -450.219858 where: bonds (distance) C4'-P energy: -83.832 bonds (distance) P-C4' energy: -93.589 flat angles C4'-P-C4' energy: -98.358 flat angles P-C4'-P energy: -59.769 tors. eta vs tors. theta energy: -114.672 Dist. restrs. and SS energy: 17.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2238.085755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.085755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.284945 (E_RNA) where: Base-Base interactions energy: -1551.556 where: short stacking energy: -664.375 Base-Backbone interact. energy: -1.642 local terms energy: -686.087613 where: bonds (distance) C4'-P energy: -126.647 bonds (distance) P-C4' energy: -128.319 flat angles C4'-P-C4' energy: -140.247 flat angles P-C4'-P energy: -100.603 tors. eta vs tors. theta energy: -190.273 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2190.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.662919 (E_RNA) where: Base-Base interactions energy: -1503.916 where: short stacking energy: -635.241 Base-Backbone interact. energy: -3.279 local terms energy: -689.468234 where: bonds (distance) C4'-P energy: -127.815 bonds (distance) P-C4' energy: -122.357 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -86.265 tors. eta vs tors. theta energy: -204.520 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2177.025825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.025825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.437911 (E_RNA) where: Base-Base interactions energy: -1513.775 where: short stacking energy: -630.487 Base-Backbone interact. energy: 0.062 local terms energy: -664.724821 where: bonds (distance) C4'-P energy: -109.913 bonds (distance) P-C4' energy: -130.756 flat angles C4'-P-C4' energy: -127.742 flat angles P-C4'-P energy: -104.748 tors. eta vs tors. theta energy: -191.565 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2066.449104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.449104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.205721 (E_RNA) where: Base-Base interactions energy: -1422.720 where: short stacking energy: -605.199 Base-Backbone interact. energy: -2.891 local terms energy: -643.594114 where: bonds (distance) C4'-P energy: -109.664 bonds (distance) P-C4' energy: -129.707 flat angles C4'-P-C4' energy: -133.766 flat angles P-C4'-P energy: -94.935 tors. eta vs tors. theta energy: -175.521 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1939.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.417862 (E_RNA) where: Base-Base interactions energy: -1335.009 where: short stacking energy: -573.288 Base-Backbone interact. energy: -1.966 local terms energy: -607.443190 where: bonds (distance) C4'-P energy: -110.824 bonds (distance) P-C4' energy: -111.782 flat angles C4'-P-C4' energy: -132.486 flat angles P-C4'-P energy: -75.383 tors. eta vs tors. theta energy: -176.968 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1917.504373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.504373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.720542 (E_RNA) where: Base-Base interactions energy: -1344.367 where: short stacking energy: -544.346 Base-Backbone interact. energy: -3.019 local terms energy: -573.334979 where: bonds (distance) C4'-P energy: -119.124 bonds (distance) P-C4' energy: -95.898 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -73.875 tors. eta vs tors. theta energy: -152.451 Dist. restrs. and SS energy: 3.216 (S_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: 41 Temperature: 1.200000 Total energy: -1815.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.782109 (E_RNA) where: Base-Base interactions energy: -1257.291 where: short stacking energy: -538.957 Base-Backbone interact. energy: -1.021 local terms energy: -561.470503 where: bonds (distance) C4'-P energy: -97.636 bonds (distance) P-C4' energy: -94.672 flat angles C4'-P-C4' energy: -132.674 flat angles P-C4'-P energy: -86.769 tors. eta vs tors. theta energy: -149.719 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1768.693733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.693733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.337897 (E_RNA) where: Base-Base interactions energy: -1237.542 where: short stacking energy: -511.516 Base-Backbone interact. energy: -1.699 local terms energy: -533.096758 where: bonds (distance) C4'-P energy: -94.648 bonds (distance) P-C4' energy: -83.790 flat angles C4'-P-C4' energy: -122.196 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -144.150 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1665.736432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.736432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.233380 (E_RNA) where: Base-Base interactions energy: -1163.468 where: short stacking energy: -494.037 Base-Backbone interact. energy: 0.424 local terms energy: -511.189301 where: bonds (distance) C4'-P energy: -110.074 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -111.445 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -137.700 Dist. restrs. and SS energy: 8.497 (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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1548.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.593338 (E_RNA) where: Base-Base interactions energy: -1103.132 where: short stacking energy: -449.880 Base-Backbone interact. energy: -2.464 local terms energy: -450.997032 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -98.167 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -112.929 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2230.163260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.163260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.453738 (E_RNA) where: Base-Base interactions energy: -1546.394 where: short stacking energy: -631.631 Base-Backbone interact. energy: -1.605 local terms energy: -683.454090 where: bonds (distance) C4'-P energy: -128.336 bonds (distance) P-C4' energy: -117.472 flat angles C4'-P-C4' energy: -143.376 flat angles P-C4'-P energy: -110.015 tors. eta vs tors. theta energy: -184.255 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2198.090133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.090133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.510105 (E_RNA) where: Base-Base interactions energy: -1523.094 where: short stacking energy: -643.231 Base-Backbone interact. energy: -1.141 local terms energy: -679.274769 where: bonds (distance) C4'-P energy: -120.286 bonds (distance) P-C4' energy: -115.578 flat angles C4'-P-C4' energy: -146.296 flat angles P-C4'-P energy: -96.227 tors. eta vs tors. theta energy: -200.889 Dist. restrs. and SS energy: 5.420 (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: 42 Temperature: 1.000000 Total energy: -2142.483606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.483606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.731872 (E_RNA) where: Base-Base interactions energy: -1503.140 where: short stacking energy: -616.609 Base-Backbone interact. energy: -4.795 local terms energy: -635.796305 where: bonds (distance) C4'-P energy: -115.514 bonds (distance) P-C4' energy: -121.234 flat angles C4'-P-C4' energy: -140.469 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -171.518 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2099.053192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.612070 (E_RNA) where: Base-Base interactions energy: -1451.321 where: short stacking energy: -607.875 Base-Backbone interact. energy: -3.818 local terms energy: -646.473385 where: bonds (distance) C4'-P energy: -120.183 bonds (distance) P-C4' energy: -119.613 flat angles C4'-P-C4' energy: -130.722 flat angles P-C4'-P energy: -91.561 tors. eta vs tors. theta energy: -184.395 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2014.668073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.668073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.810049 (E_RNA) where: Base-Base interactions energy: -1385.754 where: short stacking energy: -605.262 Base-Backbone interact. energy: -1.508 local terms energy: -632.548704 where: bonds (distance) C4'-P energy: -120.110 bonds (distance) P-C4' energy: -116.785 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -85.765 tors. eta vs tors. theta energy: -180.123 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1893.744870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.744870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.465252 (E_RNA) where: Base-Base interactions energy: -1334.704 where: short stacking energy: -536.663 Base-Backbone interact. energy: -3.639 local terms energy: -558.121647 where: bonds (distance) C4'-P energy: -101.797 bonds (distance) P-C4' energy: -112.620 flat angles C4'-P-C4' energy: -120.108 flat angles P-C4'-P energy: -79.282 tors. eta vs tors. theta energy: -144.314 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1773.408520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.408520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.864720 (E_RNA) where: Base-Base interactions energy: -1209.815 where: short stacking energy: -485.691 Base-Backbone interact. energy: -1.960 local terms energy: -564.090012 where: bonds (distance) C4'-P energy: -96.218 bonds (distance) P-C4' energy: -104.272 flat angles C4'-P-C4' energy: -123.998 flat angles P-C4'-P energy: -96.242 tors. eta vs tors. theta energy: -143.359 Dist. restrs. and SS energy: 2.456 (S_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: 42 Temperature: 1.250000 Total energy: -1776.818820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.818820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.704901 (E_RNA) where: Base-Base interactions energy: -1227.740 where: short stacking energy: -530.457 Base-Backbone interact. energy: -2.157 local terms energy: -557.808490 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -112.248 flat angles C4'-P-C4' energy: -134.255 flat angles P-C4'-P energy: -72.483 tors. eta vs tors. theta energy: -149.178 Dist. restrs. and SS energy: 10.886 (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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1588.032082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.032082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.912327 (E_RNA) where: Base-Base interactions energy: -1086.707 where: short stacking energy: -459.356 Base-Backbone interact. energy: -2.732 local terms energy: -506.472407 where: bonds (distance) C4'-P energy: -104.804 bonds (distance) P-C4' energy: -98.452 flat angles C4'-P-C4' energy: -104.664 flat angles P-C4'-P energy: -80.979 tors. eta vs tors. theta energy: -117.573 Dist. restrs. and SS energy: 7.880 (S_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: -1616.784214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.784214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.954685 (E_RNA) where: Base-Base interactions energy: -1103.318 where: short stacking energy: -460.718 Base-Backbone interact. energy: -1.529 local terms energy: -522.107439 where: bonds (distance) C4'-P energy: -87.867 bonds (distance) P-C4' energy: -100.893 flat angles C4'-P-C4' energy: -121.722 flat angles P-C4'-P energy: -76.039 tors. eta vs tors. theta energy: -135.587 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2211.912117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.912117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.320779 (E_RNA) where: Base-Base interactions energy: -1521.414 where: short stacking energy: -644.755 Base-Backbone interact. energy: -2.353 local terms energy: -689.553657 where: bonds (distance) C4'-P energy: -135.345 bonds (distance) P-C4' energy: -134.811 flat angles C4'-P-C4' energy: -139.622 flat angles P-C4'-P energy: -84.676 tors. eta vs tors. theta energy: -195.098 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2225.420452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.420452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.714018 (E_RNA) where: Base-Base interactions energy: -1534.534 where: short stacking energy: -620.923 Base-Backbone interact. energy: -2.129 local terms energy: -690.051192 where: bonds (distance) C4'-P energy: -123.112 bonds (distance) P-C4' energy: -134.690 flat angles C4'-P-C4' energy: -145.857 flat angles P-C4'-P energy: -105.145 tors. eta vs tors. theta energy: -181.248 Dist. restrs. and SS energy: 1.294 (S_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: 43 Temperature: 1.000000 Total energy: -2143.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.017665 (E_RNA) where: Base-Base interactions energy: -1484.071 where: short stacking energy: -627.467 Base-Backbone interact. energy: -2.803 local terms energy: -662.143558 where: bonds (distance) C4'-P energy: -102.670 bonds (distance) P-C4' energy: -124.975 flat angles C4'-P-C4' energy: -149.153 flat angles P-C4'-P energy: -93.945 tors. eta vs tors. theta energy: -191.401 Dist. restrs. and SS energy: 5.830 (S_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: 43 Temperature: 1.050000 Total energy: -2075.781811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.781811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.782491 (E_RNA) where: Base-Base interactions energy: -1437.644 where: short stacking energy: -620.805 Base-Backbone interact. energy: -1.538 local terms energy: -640.600596 where: bonds (distance) C4'-P energy: -101.987 bonds (distance) P-C4' energy: -106.452 flat angles C4'-P-C4' energy: -152.596 flat angles P-C4'-P energy: -91.443 tors. eta vs tors. theta energy: -188.122 Dist. restrs. and SS energy: 4.001 (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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1998.074710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.074710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.468744 (E_RNA) where: Base-Base interactions energy: -1382.802 where: short stacking energy: -591.236 Base-Backbone interact. energy: -2.983 local terms energy: -615.684029 where: bonds (distance) C4'-P energy: -111.646 bonds (distance) P-C4' energy: -119.586 flat angles C4'-P-C4' energy: -118.990 flat angles P-C4'-P energy: -84.345 tors. eta vs tors. theta energy: -181.117 Dist. restrs. and SS energy: 3.394 (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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1859.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.051970 (E_RNA) where: Base-Base interactions energy: -1300.142 where: short stacking energy: -518.976 Base-Backbone interact. energy: 1.804 local terms energy: -565.714339 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -109.159 flat angles C4'-P-C4' energy: -129.296 flat angles P-C4'-P energy: -77.278 tors. eta vs tors. theta energy: -141.695 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1760.353709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.353709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.796026 (E_RNA) where: Base-Base interactions energy: -1220.604 where: short stacking energy: -500.977 Base-Backbone interact. energy: -3.865 local terms energy: -537.327152 where: bonds (distance) C4'-P energy: -101.729 bonds (distance) P-C4' energy: -104.751 flat angles C4'-P-C4' energy: -127.567 flat angles P-C4'-P energy: -75.371 tors. eta vs tors. theta energy: -127.909 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1734.377401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.377401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.555526 (E_RNA) where: Base-Base interactions energy: -1218.852 where: short stacking energy: -507.503 Base-Backbone interact. energy: -2.571 local terms energy: -524.133354 where: bonds (distance) C4'-P energy: -88.881 bonds (distance) P-C4' energy: -101.071 flat angles C4'-P-C4' energy: -119.329 flat angles P-C4'-P energy: -71.515 tors. eta vs tors. theta energy: -143.337 Dist. restrs. and SS energy: 11.178 (S_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: 43 Temperature: 1.300000 Total energy: -1589.660860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.660860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.220786 (E_RNA) where: Base-Base interactions energy: -1075.405 where: short stacking energy: -453.294 Base-Backbone interact. energy: -0.822 local terms energy: -524.993699 where: bonds (distance) C4'-P energy: -121.510 bonds (distance) P-C4' energy: -97.817 flat angles C4'-P-C4' energy: -114.093 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -126.128 Dist. restrs. and SS energy: 11.560 (S_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: -1608.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.166376 (E_RNA) where: Base-Base interactions energy: -1113.107 where: short stacking energy: -453.400 Base-Backbone interact. energy: -2.560 local terms energy: -503.499002 where: bonds (distance) C4'-P energy: -114.170 bonds (distance) P-C4' energy: -87.226 flat angles C4'-P-C4' energy: -115.607 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -124.536 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2241.834204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.618849 (E_RNA) where: Base-Base interactions energy: -1547.118 where: short stacking energy: -659.192 Base-Backbone interact. energy: -2.157 local terms energy: -693.344236 where: bonds (distance) C4'-P energy: -135.774 bonds (distance) P-C4' energy: -117.417 flat angles C4'-P-C4' energy: -148.169 flat angles P-C4'-P energy: -94.625 tors. eta vs tors. theta energy: -197.360 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2236.927716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.927716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.983957 (E_RNA) where: Base-Base interactions energy: -1558.379 where: short stacking energy: -647.218 Base-Backbone interact. energy: -2.101 local terms energy: -677.503963 where: bonds (distance) C4'-P energy: -124.880 bonds (distance) P-C4' energy: -115.691 flat angles C4'-P-C4' energy: -149.193 flat angles P-C4'-P energy: -93.715 tors. eta vs tors. theta energy: -194.024 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2113.769395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.769395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.906948 (E_RNA) where: Base-Base interactions energy: -1458.754 where: short stacking energy: -633.085 Base-Backbone interact. energy: -1.246 local terms energy: -655.907044 where: bonds (distance) C4'-P energy: -130.028 bonds (distance) P-C4' energy: -126.586 flat angles C4'-P-C4' energy: -131.757 flat angles P-C4'-P energy: -92.655 tors. eta vs tors. theta energy: -174.882 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2071.233413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.233413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.064237 (E_RNA) where: Base-Base interactions energy: -1440.665 where: short stacking energy: -606.913 Base-Backbone interact. energy: -4.411 local terms energy: -631.988578 where: bonds (distance) C4'-P energy: -115.413 bonds (distance) P-C4' energy: -117.621 flat angles C4'-P-C4' energy: -135.032 flat angles P-C4'-P energy: -85.619 tors. eta vs tors. theta energy: -178.303 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2005.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.940571 (E_RNA) where: Base-Base interactions energy: -1380.490 where: short stacking energy: -587.448 Base-Backbone interact. energy: -1.195 local terms energy: -630.254997 where: bonds (distance) C4'-P energy: -112.117 bonds (distance) P-C4' energy: -117.281 flat angles C4'-P-C4' energy: -137.286 flat angles P-C4'-P energy: -90.617 tors. eta vs tors. theta energy: -172.955 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1930.329706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.329706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.769099 (E_RNA) where: Base-Base interactions energy: -1362.473 where: short stacking energy: -558.733 Base-Backbone interact. energy: 2.709 local terms energy: -575.005140 where: bonds (distance) C4'-P energy: -113.478 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -71.072 tors. eta vs tors. theta energy: -162.335 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1782.079199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.079199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.363694 (E_RNA) where: Base-Base interactions energy: -1247.281 where: short stacking energy: -528.722 Base-Backbone interact. energy: -1.290 local terms energy: -535.792656 where: bonds (distance) C4'-P energy: -99.327 bonds (distance) P-C4' energy: -95.772 flat angles C4'-P-C4' energy: -117.882 flat angles P-C4'-P energy: -69.607 tors. eta vs tors. theta energy: -153.206 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1760.464789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.464789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.779701 (E_RNA) where: Base-Base interactions energy: -1189.501 where: short stacking energy: -506.384 Base-Backbone interact. energy: -0.630 local terms energy: -577.648938 where: bonds (distance) C4'-P energy: -99.987 bonds (distance) P-C4' energy: -104.024 flat angles C4'-P-C4' energy: -135.280 flat angles P-C4'-P energy: -77.882 tors. eta vs tors. theta energy: -160.477 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1640.251293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.251293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.708070 (E_RNA) where: Base-Base interactions energy: -1143.690 where: short stacking energy: -479.615 Base-Backbone interact. energy: 1.047 local terms energy: -511.064696 where: bonds (distance) C4'-P energy: -104.256 bonds (distance) P-C4' energy: -90.138 flat angles C4'-P-C4' energy: -107.578 flat angles P-C4'-P energy: -81.040 tors. eta vs tors. theta energy: -128.053 Dist. restrs. and SS energy: 13.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1547.529459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.529459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.983846 (E_RNA) where: Base-Base interactions energy: -1071.257 where: short stacking energy: -443.497 Base-Backbone interact. energy: -2.793 local terms energy: -486.934439 where: bonds (distance) C4'-P energy: -81.628 bonds (distance) P-C4' energy: -98.093 flat angles C4'-P-C4' energy: -115.657 flat angles P-C4'-P energy: -64.037 tors. eta vs tors. theta energy: -127.521 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2214.347497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.347497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.223124 (E_RNA) where: Base-Base interactions energy: -1528.743 where: short stacking energy: -637.958 Base-Backbone interact. energy: -3.266 local terms energy: -684.214241 where: bonds (distance) C4'-P energy: -120.442 bonds (distance) P-C4' energy: -139.008 flat angles C4'-P-C4' energy: -145.071 flat angles P-C4'-P energy: -98.020 tors. eta vs tors. theta energy: -181.673 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2233.210256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.210256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.646867 (E_RNA) where: Base-Base interactions energy: -1536.093 where: short stacking energy: -649.496 Base-Backbone interact. energy: -3.012 local terms energy: -695.542073 where: bonds (distance) C4'-P energy: -124.193 bonds (distance) P-C4' energy: -129.224 flat angles C4'-P-C4' energy: -144.053 flat angles P-C4'-P energy: -105.916 tors. eta vs tors. theta energy: -192.156 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2116.445364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.445364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.578709 (E_RNA) where: Base-Base interactions energy: -1482.977 where: short stacking energy: -614.727 Base-Backbone interact. energy: -3.272 local terms energy: -631.330264 where: bonds (distance) C4'-P energy: -114.044 bonds (distance) P-C4' energy: -111.245 flat angles C4'-P-C4' energy: -129.249 flat angles P-C4'-P energy: -93.223 tors. eta vs tors. theta energy: -183.569 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2065.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.096592 (E_RNA) where: Base-Base interactions energy: -1428.403 where: short stacking energy: -625.886 Base-Backbone interact. energy: -3.151 local terms energy: -643.543513 where: bonds (distance) C4'-P energy: -114.036 bonds (distance) P-C4' energy: -111.533 flat angles C4'-P-C4' energy: -148.295 flat angles P-C4'-P energy: -87.075 tors. eta vs tors. theta energy: -182.603 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1974.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.648977 (E_RNA) where: Base-Base interactions energy: -1350.344 where: short stacking energy: -577.354 Base-Backbone interact. energy: -1.816 local terms energy: -631.489468 where: bonds (distance) C4'-P energy: -115.150 bonds (distance) P-C4' energy: -118.841 flat angles C4'-P-C4' energy: -126.856 flat angles P-C4'-P energy: -89.428 tors. eta vs tors. theta energy: -181.214 Dist. restrs. and SS energy: 9.423 (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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1890.388273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.388273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.087578 (E_RNA) where: Base-Base interactions energy: -1334.956 where: short stacking energy: -567.558 Base-Backbone interact. energy: 1.411 local terms energy: -559.543043 where: bonds (distance) C4'-P energy: -101.783 bonds (distance) P-C4' energy: -98.558 flat angles C4'-P-C4' energy: -121.944 flat angles P-C4'-P energy: -80.481 tors. eta vs tors. theta energy: -156.777 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1780.890561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.890561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.394870 (E_RNA) where: Base-Base interactions energy: -1249.343 where: short stacking energy: -511.445 Base-Backbone interact. energy: -1.868 local terms energy: -532.183790 where: bonds (distance) C4'-P energy: -106.170 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -119.155 flat angles P-C4'-P energy: -71.991 tors. eta vs tors. theta energy: -139.775 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1768.393769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.393769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.373527 (E_RNA) where: Base-Base interactions energy: -1200.625 where: short stacking energy: -505.491 Base-Backbone interact. energy: -1.346 local terms energy: -573.403216 where: bonds (distance) C4'-P energy: -105.607 bonds (distance) P-C4' energy: -107.462 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -84.735 tors. eta vs tors. theta energy: -149.630 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1634.059602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.059602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.522341 (E_RNA) where: Base-Base interactions energy: -1124.717 where: short stacking energy: -472.820 Base-Backbone interact. energy: -0.007 local terms energy: -517.798983 where: bonds (distance) C4'-P energy: -105.320 bonds (distance) P-C4' energy: -99.050 flat angles C4'-P-C4' energy: -94.977 flat angles P-C4'-P energy: -78.312 tors. eta vs tors. theta energy: -140.139 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1565.742704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.742704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.023992 (E_RNA) where: Base-Base interactions energy: -1078.093 where: short stacking energy: -436.136 Base-Backbone interact. energy: -1.193 local terms energy: -495.738143 where: bonds (distance) C4'-P energy: -96.251 bonds (distance) P-C4' energy: -83.821 flat angles C4'-P-C4' energy: -121.948 flat angles P-C4'-P energy: -78.417 tors. eta vs tors. theta energy: -115.300 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2270.441077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.441077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.060696 (E_RNA) where: Base-Base interactions energy: -1569.552 where: short stacking energy: -660.605 Base-Backbone interact. energy: -4.728 local terms energy: -697.780694 where: bonds (distance) C4'-P energy: -130.907 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -140.440 flat angles P-C4'-P energy: -103.628 tors. eta vs tors. theta energy: -197.044 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2174.957871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.957871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.660032 (E_RNA) where: Base-Base interactions energy: -1484.505 where: short stacking energy: -650.139 Base-Backbone interact. energy: -1.328 local terms energy: -691.827076 where: bonds (distance) C4'-P energy: -132.026 bonds (distance) P-C4' energy: -124.962 flat angles C4'-P-C4' energy: -142.495 flat angles P-C4'-P energy: -98.760 tors. eta vs tors. theta energy: -193.584 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2120.168924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.168924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.235452 (E_RNA) where: Base-Base interactions energy: -1459.449 where: short stacking energy: -618.760 Base-Backbone interact. energy: -4.526 local terms energy: -657.260790 where: bonds (distance) C4'-P energy: -132.948 bonds (distance) P-C4' energy: -112.620 flat angles C4'-P-C4' energy: -140.375 flat angles P-C4'-P energy: -92.189 tors. eta vs tors. theta energy: -179.129 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2033.196466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.196466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.480560 (E_RNA) where: Base-Base interactions energy: -1405.272 where: short stacking energy: -591.270 Base-Backbone interact. energy: 1.891 local terms energy: -636.099782 where: bonds (distance) C4'-P energy: -111.867 bonds (distance) P-C4' energy: -108.361 flat angles C4'-P-C4' energy: -137.424 flat angles P-C4'-P energy: -106.386 tors. eta vs tors. theta energy: -172.062 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1998.915938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.915938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.265815 (E_RNA) where: Base-Base interactions energy: -1398.270 where: short stacking energy: -580.135 Base-Backbone interact. energy: -2.873 local terms energy: -599.122342 where: bonds (distance) C4'-P energy: -111.346 bonds (distance) P-C4' energy: -114.071 flat angles C4'-P-C4' energy: -127.669 flat angles P-C4'-P energy: -78.072 tors. eta vs tors. theta energy: -167.964 Dist. restrs. and SS energy: 1.350 (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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1877.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.875507 (E_RNA) where: Base-Base interactions energy: -1304.485 where: short stacking energy: -565.809 Base-Backbone interact. energy: -3.878 local terms energy: -575.512785 where: bonds (distance) C4'-P energy: -93.534 bonds (distance) P-C4' energy: -110.851 flat angles C4'-P-C4' energy: -120.545 flat angles P-C4'-P energy: -90.189 tors. eta vs tors. theta energy: -160.394 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1822.652671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.652671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.036033 (E_RNA) where: Base-Base interactions energy: -1263.626 where: short stacking energy: -495.489 Base-Backbone interact. energy: -3.074 local terms energy: -558.336651 where: bonds (distance) C4'-P energy: -97.149 bonds (distance) P-C4' energy: -118.886 flat angles C4'-P-C4' energy: -129.441 flat angles P-C4'-P energy: -72.295 tors. eta vs tors. theta energy: -140.565 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1714.849170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.849170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.659909 (E_RNA) where: Base-Base interactions energy: -1190.201 where: short stacking energy: -508.645 Base-Backbone interact. energy: 3.839 local terms energy: -534.297080 where: bonds (distance) C4'-P energy: -84.095 bonds (distance) P-C4' energy: -107.539 flat angles C4'-P-C4' energy: -118.920 flat angles P-C4'-P energy: -78.608 tors. eta vs tors. theta energy: -145.136 Dist. restrs. and SS energy: 5.811 (S_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: -1687.608076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.608076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.459480 (E_RNA) where: Base-Base interactions energy: -1173.896 where: short stacking energy: -497.737 Base-Backbone interact. energy: -2.162 local terms energy: -519.401897 where: bonds (distance) C4'-P energy: -95.274 bonds (distance) P-C4' energy: -84.389 flat angles C4'-P-C4' energy: -113.737 flat angles P-C4'-P energy: -87.868 tors. eta vs tors. theta energy: -138.134 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1578.326676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.326676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.717342 (E_RNA) where: Base-Base interactions energy: -1106.435 where: short stacking energy: -459.126 Base-Backbone interact. energy: -0.428 local terms energy: -482.853926 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -89.458 flat angles C4'-P-C4' energy: -116.392 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: -126.469 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2297.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.304027 (E_RNA) where: Base-Base interactions energy: -1568.042 where: short stacking energy: -653.036 Base-Backbone interact. energy: -2.197 local terms energy: -728.065142 where: bonds (distance) C4'-P energy: -128.649 bonds (distance) P-C4' energy: -143.604 flat angles C4'-P-C4' energy: -151.525 flat angles P-C4'-P energy: -106.418 tors. eta vs tors. theta energy: -197.869 Dist. restrs. and SS energy: 0.800 (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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2183.411389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.411389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.601560 (E_RNA) where: Base-Base interactions energy: -1504.400 where: short stacking energy: -636.189 Base-Backbone interact. energy: -2.173 local terms energy: -679.029057 where: bonds (distance) C4'-P energy: -108.982 bonds (distance) P-C4' energy: -125.050 flat angles C4'-P-C4' energy: -149.982 flat angles P-C4'-P energy: -103.819 tors. eta vs tors. theta energy: -191.197 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2140.101629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.101629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.173461 (E_RNA) where: Base-Base interactions energy: -1456.213 where: short stacking energy: -625.174 Base-Backbone interact. energy: 0.851 local terms energy: -686.811452 where: bonds (distance) C4'-P energy: -117.504 bonds (distance) P-C4' energy: -139.442 flat angles C4'-P-C4' energy: -141.737 flat angles P-C4'-P energy: -91.296 tors. eta vs tors. theta energy: -196.833 Dist. restrs. and SS energy: 2.072 (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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2070.842917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.842917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.488500 (E_RNA) where: Base-Base interactions energy: -1406.673 where: short stacking energy: -602.403 Base-Backbone interact. energy: -3.439 local terms energy: -664.376401 where: bonds (distance) C4'-P energy: -114.283 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -148.801 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -186.692 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2001.403143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.403143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.337354 (E_RNA) where: Base-Base interactions energy: -1386.757 where: short stacking energy: -582.297 Base-Backbone interact. energy: -2.610 local terms energy: -616.971110 where: bonds (distance) C4'-P energy: -116.157 bonds (distance) P-C4' energy: -113.439 flat angles C4'-P-C4' energy: -132.566 flat angles P-C4'-P energy: -94.060 tors. eta vs tors. theta energy: -160.749 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1863.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.251159 (E_RNA) where: Base-Base interactions energy: -1288.750 where: short stacking energy: -545.175 Base-Backbone interact. energy: -2.840 local terms energy: -573.661747 where: bonds (distance) C4'-P energy: -108.925 bonds (distance) P-C4' energy: -124.574 flat angles C4'-P-C4' energy: -124.698 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -157.197 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1841.663378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.663378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.098472 (E_RNA) where: Base-Base interactions energy: -1295.515 where: short stacking energy: -553.353 Base-Backbone interact. energy: -1.393 local terms energy: -549.190654 where: bonds (distance) C4'-P energy: -113.021 bonds (distance) P-C4' energy: -93.429 flat angles C4'-P-C4' energy: -105.965 flat angles P-C4'-P energy: -71.964 tors. eta vs tors. theta energy: -164.812 Dist. restrs. and SS energy: 4.435 (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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1672.374115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.374115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.146256 (E_RNA) where: Base-Base interactions energy: -1143.245 where: short stacking energy: -485.414 Base-Backbone interact. energy: -3.103 local terms energy: -530.797420 where: bonds (distance) C4'-P energy: -100.731 bonds (distance) P-C4' energy: -102.870 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -80.649 tors. eta vs tors. theta energy: -137.190 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1666.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.561598 (E_RNA) where: Base-Base interactions energy: -1185.373 where: short stacking energy: -509.452 Base-Backbone interact. energy: -0.422 local terms energy: -489.766793 where: bonds (distance) C4'-P energy: -86.931 bonds (distance) P-C4' energy: -100.635 flat angles C4'-P-C4' energy: -103.214 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -140.013 Dist. restrs. and SS energy: 9.525 (S_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: 47 Temperature: 1.350000 Total energy: -1615.298906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.298906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.662208 (E_RNA) where: Base-Base interactions energy: -1120.114 where: short stacking energy: -490.267 Base-Backbone interact. energy: -0.095 local terms energy: -502.452347 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -82.717 flat angles C4'-P-C4' energy: -116.304 flat angles P-C4'-P energy: -69.967 tors. eta vs tors. theta energy: -139.633 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2292.577781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.577781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.904103 (E_RNA) where: Base-Base interactions energy: -1596.685 where: short stacking energy: -680.061 Base-Backbone interact. energy: -2.550 local terms energy: -694.669464 where: bonds (distance) C4'-P energy: -116.240 bonds (distance) P-C4' energy: -124.025 flat angles C4'-P-C4' energy: -146.049 flat angles P-C4'-P energy: -104.751 tors. eta vs tors. theta energy: -203.604 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2142.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.462153 (E_RNA) where: Base-Base interactions energy: -1454.284 where: short stacking energy: -620.511 Base-Backbone interact. energy: 1.742 local terms energy: -691.920114 where: bonds (distance) C4'-P energy: -128.799 bonds (distance) P-C4' energy: -136.397 flat angles C4'-P-C4' energy: -139.936 flat angles P-C4'-P energy: -108.480 tors. eta vs tors. theta energy: -178.308 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2170.287111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.287111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.425455 (E_RNA) where: Base-Base interactions energy: -1498.989 where: short stacking energy: -650.560 Base-Backbone interact. energy: -1.111 local terms energy: -672.325692 where: bonds (distance) C4'-P energy: -112.540 bonds (distance) P-C4' energy: -124.115 flat angles C4'-P-C4' energy: -135.054 flat angles P-C4'-P energy: -95.833 tors. eta vs tors. theta energy: -204.784 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2066.044560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.044560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.710885 (E_RNA) where: Base-Base interactions energy: -1419.973 where: short stacking energy: -609.469 Base-Backbone interact. energy: -2.093 local terms energy: -645.645353 where: bonds (distance) C4'-P energy: -105.506 bonds (distance) P-C4' energy: -108.128 flat angles C4'-P-C4' energy: -152.097 flat angles P-C4'-P energy: -81.771 tors. eta vs tors. theta energy: -198.144 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1986.754876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.754876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.127405 (E_RNA) where: Base-Base interactions energy: -1375.064 where: short stacking energy: -560.164 Base-Backbone interact. energy: -1.183 local terms energy: -616.880381 where: bonds (distance) C4'-P energy: -108.913 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -126.262 flat angles P-C4'-P energy: -89.608 tors. eta vs tors. theta energy: -168.542 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1863.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.683486 (E_RNA) where: Base-Base interactions energy: -1279.836 where: short stacking energy: -546.891 Base-Backbone interact. energy: 3.110 local terms energy: -589.957634 where: bonds (distance) C4'-P energy: -99.376 bonds (distance) P-C4' energy: -121.185 flat angles C4'-P-C4' energy: -128.461 flat angles P-C4'-P energy: -83.056 tors. eta vs tors. theta energy: -157.879 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1852.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.522879 (E_RNA) where: Base-Base interactions energy: -1295.019 where: short stacking energy: -527.712 Base-Backbone interact. energy: -3.893 local terms energy: -562.610514 where: bonds (distance) C4'-P energy: -93.298 bonds (distance) P-C4' energy: -114.346 flat angles C4'-P-C4' energy: -120.719 flat angles P-C4'-P energy: -74.857 tors. eta vs tors. theta energy: -159.391 Dist. restrs. and SS energy: 9.369 (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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1715.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.936412 (E_RNA) where: Base-Base interactions energy: -1180.870 where: short stacking energy: -495.966 Base-Backbone interact. energy: -1.852 local terms energy: -538.214103 where: bonds (distance) C4'-P energy: -112.273 bonds (distance) P-C4' energy: -111.730 flat angles C4'-P-C4' energy: -115.085 flat angles P-C4'-P energy: -55.882 tors. eta vs tors. theta energy: -143.244 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1668.602635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.602635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.343706 (E_RNA) where: Base-Base interactions energy: -1159.834 where: short stacking energy: -471.211 Base-Backbone interact. energy: -2.332 local terms energy: -513.177448 where: bonds (distance) C4'-P energy: -85.867 bonds (distance) P-C4' energy: -93.431 flat angles C4'-P-C4' energy: -118.479 flat angles P-C4'-P energy: -80.740 tors. eta vs tors. theta energy: -134.660 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1593.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.320777 (E_RNA) where: Base-Base interactions energy: -1131.617 where: short stacking energy: -464.569 Base-Backbone interact. energy: -3.314 local terms energy: -466.389927 where: bonds (distance) C4'-P energy: -85.066 bonds (distance) P-C4' energy: -94.563 flat angles C4'-P-C4' energy: -106.187 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -128.311 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2302.583065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.583065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.284491 (E_RNA) where: Base-Base interactions energy: -1573.307 where: short stacking energy: -680.075 Base-Backbone interact. energy: -1.724 local terms energy: -730.253733 where: bonds (distance) C4'-P energy: -125.773 bonds (distance) P-C4' energy: -138.320 flat angles C4'-P-C4' energy: -152.558 flat angles P-C4'-P energy: -103.752 tors. eta vs tors. theta energy: -209.850 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2186.083538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.083538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.158951 (E_RNA) where: Base-Base interactions energy: -1514.541 where: short stacking energy: -658.788 Base-Backbone interact. energy: -2.939 local terms energy: -669.678957 where: bonds (distance) C4'-P energy: -123.882 bonds (distance) P-C4' energy: -117.644 flat angles C4'-P-C4' energy: -133.803 flat angles P-C4'-P energy: -95.825 tors. eta vs tors. theta energy: -198.524 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2112.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.479776 (E_RNA) where: Base-Base interactions energy: -1455.110 where: short stacking energy: -623.157 Base-Backbone interact. energy: -0.292 local terms energy: -659.077107 where: bonds (distance) C4'-P energy: -118.308 bonds (distance) P-C4' energy: -125.712 flat angles C4'-P-C4' energy: -133.856 flat angles P-C4'-P energy: -97.237 tors. eta vs tors. theta energy: -183.964 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2042.736765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.736765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.007807 (E_RNA) where: Base-Base interactions energy: -1394.959 where: short stacking energy: -570.426 Base-Backbone interact. energy: -0.540 local terms energy: -649.509114 where: bonds (distance) C4'-P energy: -126.343 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -132.766 flat angles P-C4'-P energy: -92.776 tors. eta vs tors. theta energy: -187.339 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2001.513005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.513005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.443169 (E_RNA) where: Base-Base interactions energy: -1384.793 where: short stacking energy: -578.920 Base-Backbone interact. energy: -3.337 local terms energy: -619.313430 where: bonds (distance) C4'-P energy: -115.595 bonds (distance) P-C4' energy: -124.153 flat angles C4'-P-C4' energy: -130.003 flat angles P-C4'-P energy: -81.930 tors. eta vs tors. theta energy: -167.632 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1822.614531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.614531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.059424 (E_RNA) where: Base-Base interactions energy: -1284.696 where: short stacking energy: -528.087 Base-Backbone interact. energy: -0.734 local terms energy: -539.629116 where: bonds (distance) C4'-P energy: -103.441 bonds (distance) P-C4' energy: -88.980 flat angles C4'-P-C4' energy: -124.523 flat angles P-C4'-P energy: -78.732 tors. eta vs tors. theta energy: -143.954 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1838.564708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.564708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.766552 (E_RNA) where: Base-Base interactions energy: -1250.264 where: short stacking energy: -541.329 Base-Backbone interact. energy: 1.772 local terms energy: -595.274404 where: bonds (distance) C4'-P energy: -113.285 bonds (distance) P-C4' energy: -97.553 flat angles C4'-P-C4' energy: -124.816 flat angles P-C4'-P energy: -95.693 tors. eta vs tors. theta energy: -163.928 Dist. restrs. and SS energy: 5.202 (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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1744.211833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.211833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.713024 (E_RNA) where: Base-Base interactions energy: -1196.932 where: short stacking energy: -499.122 Base-Backbone interact. energy: -4.626 local terms energy: -546.154547 where: bonds (distance) C4'-P energy: -99.427 bonds (distance) P-C4' energy: -123.594 flat angles C4'-P-C4' energy: -105.030 flat angles P-C4'-P energy: -72.281 tors. eta vs tors. theta energy: -145.822 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1734.176312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.176312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.401442 (E_RNA) where: Base-Base interactions energy: -1253.481 where: short stacking energy: -513.283 Base-Backbone interact. energy: 1.833 local terms energy: -486.752857 where: bonds (distance) C4'-P energy: -77.215 bonds (distance) P-C4' energy: -88.193 flat angles C4'-P-C4' energy: -109.764 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -148.802 Dist. restrs. and SS energy: 4.225 (S_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: 49 Temperature: 1.350000 Total energy: -1572.823646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.823646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.895969 (E_RNA) where: Base-Base interactions energy: -1094.146 where: short stacking energy: -453.242 Base-Backbone interact. energy: -1.954 local terms energy: -486.796404 where: bonds (distance) C4'-P energy: -85.612 bonds (distance) P-C4' energy: -102.450 flat angles C4'-P-C4' energy: -112.559 flat angles P-C4'-P energy: -60.883 tors. eta vs tors. theta energy: -125.292 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2282.724022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.724022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.232685 (E_RNA) where: Base-Base interactions energy: -1577.389 where: short stacking energy: -667.865 Base-Backbone interact. energy: -3.362 local terms energy: -704.482478 where: bonds (distance) C4'-P energy: -124.109 bonds (distance) P-C4' energy: -132.819 flat angles C4'-P-C4' energy: -147.768 flat angles P-C4'-P energy: -100.651 tors. eta vs tors. theta energy: -199.136 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2173.189519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.189519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.437592 (E_RNA) where: Base-Base interactions energy: -1507.502 where: short stacking energy: -634.680 Base-Backbone interact. energy: -2.026 local terms energy: -665.909942 where: bonds (distance) C4'-P energy: -115.184 bonds (distance) P-C4' energy: -133.457 flat angles C4'-P-C4' energy: -132.620 flat angles P-C4'-P energy: -92.309 tors. eta vs tors. theta energy: -192.339 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2113.884117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.884117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.568578 (E_RNA) where: Base-Base interactions energy: -1464.148 where: short stacking energy: -618.186 Base-Backbone interact. energy: 0.138 local terms energy: -651.558187 where: bonds (distance) C4'-P energy: -123.487 bonds (distance) P-C4' energy: -118.196 flat angles C4'-P-C4' energy: -132.475 flat angles P-C4'-P energy: -94.228 tors. eta vs tors. theta energy: -183.172 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2075.368266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.368266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.892725 (E_RNA) where: Base-Base interactions energy: -1440.185 where: short stacking energy: -595.924 Base-Backbone interact. energy: -2.794 local terms energy: -633.914549 where: bonds (distance) C4'-P energy: -117.685 bonds (distance) P-C4' energy: -109.028 flat angles C4'-P-C4' energy: -140.638 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -176.050 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1973.858584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.858584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.615992 (E_RNA) where: Base-Base interactions energy: -1368.748 where: short stacking energy: -580.809 Base-Backbone interact. energy: 3.469 local terms energy: -616.337888 where: bonds (distance) C4'-P energy: -112.968 bonds (distance) P-C4' energy: -111.608 flat angles C4'-P-C4' energy: -134.118 flat angles P-C4'-P energy: -84.087 tors. eta vs tors. theta energy: -173.556 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1864.802369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.802369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.504836 (E_RNA) where: Base-Base interactions energy: -1276.164 where: short stacking energy: -545.839 Base-Backbone interact. energy: -3.283 local terms energy: -588.057472 where: bonds (distance) C4'-P energy: -110.130 bonds (distance) P-C4' energy: -108.663 flat angles C4'-P-C4' energy: -130.968 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -160.519 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1836.609534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.609534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.739014 (E_RNA) where: Base-Base interactions energy: -1237.630 where: short stacking energy: -528.929 Base-Backbone interact. energy: -0.904 local terms energy: -602.205137 where: bonds (distance) C4'-P energy: -109.722 bonds (distance) P-C4' energy: -127.936 flat angles C4'-P-C4' energy: -130.552 flat angles P-C4'-P energy: -95.361 tors. eta vs tors. theta energy: -138.633 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1720.962800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.962800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.089147 (E_RNA) where: Base-Base interactions energy: -1179.946 where: short stacking energy: -506.738 Base-Backbone interact. energy: 0.984 local terms energy: -546.127202 where: bonds (distance) C4'-P energy: -96.803 bonds (distance) P-C4' energy: -116.145 flat angles C4'-P-C4' energy: -119.224 flat angles P-C4'-P energy: -77.332 tors. eta vs tors. theta energy: -136.624 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1712.923061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.923061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.474285 (E_RNA) where: Base-Base interactions energy: -1190.912 where: short stacking energy: -510.687 Base-Backbone interact. energy: 7.494 local terms energy: -536.055914 where: bonds (distance) C4'-P energy: -113.952 bonds (distance) P-C4' energy: -98.579 flat angles C4'-P-C4' energy: -107.830 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -150.277 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1622.601848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.601848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.477107 (E_RNA) where: Base-Base interactions energy: -1146.177 where: short stacking energy: -454.697 Base-Backbone interact. energy: 5.832 local terms energy: -486.131695 where: bonds (distance) C4'-P energy: -103.078 bonds (distance) P-C4' energy: -93.825 flat angles C4'-P-C4' energy: -90.215 flat angles P-C4'-P energy: -68.991 tors. eta vs tors. theta energy: -130.022 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2309.247063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.247063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.460366 (E_RNA) where: Base-Base interactions energy: -1596.170 where: short stacking energy: -674.056 Base-Backbone interact. energy: -3.670 local terms energy: -710.620460 where: bonds (distance) C4'-P energy: -134.665 bonds (distance) P-C4' energy: -127.888 flat angles C4'-P-C4' energy: -152.641 flat angles P-C4'-P energy: -104.145 tors. eta vs tors. theta energy: -191.282 Dist. restrs. and SS energy: 1.213 (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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2172.661803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.661803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.190299 (E_RNA) where: Base-Base interactions energy: -1502.497 where: short stacking energy: -652.568 Base-Backbone interact. energy: -4.900 local terms energy: -666.793132 where: bonds (distance) C4'-P energy: -117.945 bonds (distance) P-C4' energy: -108.604 flat angles C4'-P-C4' energy: -147.811 flat angles P-C4'-P energy: -95.676 tors. eta vs tors. theta energy: -196.757 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2105.020701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.020701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.023767 (E_RNA) where: Base-Base interactions energy: -1460.351 where: short stacking energy: -632.532 Base-Backbone interact. energy: -1.245 local terms energy: -645.427709 where: bonds (distance) C4'-P energy: -117.758 bonds (distance) P-C4' energy: -104.361 flat angles C4'-P-C4' energy: -135.136 flat angles P-C4'-P energy: -98.640 tors. eta vs tors. theta energy: -189.532 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2045.218501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.218501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.764065 (E_RNA) where: Base-Base interactions energy: -1426.723 where: short stacking energy: -605.740 Base-Backbone interact. energy: -1.981 local terms energy: -618.060080 where: bonds (distance) C4'-P energy: -103.492 bonds (distance) P-C4' energy: -102.262 flat angles C4'-P-C4' energy: -140.168 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -184.228 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1998.831472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.831472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.563444 (E_RNA) where: Base-Base interactions energy: -1390.937 where: short stacking energy: -582.383 Base-Backbone interact. energy: 0.505 local terms energy: -611.131331 where: bonds (distance) C4'-P energy: -104.537 bonds (distance) P-C4' energy: -112.974 flat angles C4'-P-C4' energy: -137.807 flat angles P-C4'-P energy: -75.564 tors. eta vs tors. theta energy: -180.250 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1902.009227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.009227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.200562 (E_RNA) where: Base-Base interactions energy: -1328.679 where: short stacking energy: -557.415 Base-Backbone interact. energy: -1.555 local terms energy: -575.966930 where: bonds (distance) C4'-P energy: -109.853 bonds (distance) P-C4' energy: -107.563 flat angles C4'-P-C4' energy: -117.832 flat angles P-C4'-P energy: -78.476 tors. eta vs tors. theta energy: -162.244 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1855.247738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.247738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.943534 (E_RNA) where: Base-Base interactions energy: -1275.009 where: short stacking energy: -528.303 Base-Backbone interact. energy: -0.781 local terms energy: -582.154357 where: bonds (distance) C4'-P energy: -89.317 bonds (distance) P-C4' energy: -115.860 flat angles C4'-P-C4' energy: -125.924 flat angles P-C4'-P energy: -90.863 tors. eta vs tors. theta energy: -160.190 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1739.522219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.522219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.996502 (E_RNA) where: Base-Base interactions energy: -1223.457 where: short stacking energy: -513.686 Base-Backbone interact. energy: 0.154 local terms energy: -519.694057 where: bonds (distance) C4'-P energy: -100.558 bonds (distance) P-C4' energy: -103.861 flat angles C4'-P-C4' energy: -107.541 flat angles P-C4'-P energy: -70.330 tors. eta vs tors. theta energy: -137.403 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1685.310418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.310418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.426558 (E_RNA) where: Base-Base interactions energy: -1190.033 where: short stacking energy: -489.196 Base-Backbone interact. energy: 0.352 local terms energy: -501.745315 where: bonds (distance) C4'-P energy: -95.999 bonds (distance) P-C4' energy: -93.571 flat angles C4'-P-C4' energy: -113.775 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -134.666 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1564.934560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.934560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.502373 (E_RNA) where: Base-Base interactions energy: -1066.465 where: short stacking energy: -450.244 Base-Backbone interact. energy: -4.030 local terms energy: -508.007018 where: bonds (distance) C4'-P energy: -102.941 bonds (distance) P-C4' energy: -96.029 flat angles C4'-P-C4' energy: -116.699 flat angles P-C4'-P energy: -69.653 tors. eta vs tors. theta energy: -122.685 Dist. restrs. and SS energy: 13.568 (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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2313.523309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.523309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.124444 (E_RNA) where: Base-Base interactions energy: -1616.187 where: short stacking energy: -669.864 Base-Backbone interact. energy: -3.066 local terms energy: -696.871381 where: bonds (distance) C4'-P energy: -127.866 bonds (distance) P-C4' energy: -123.180 flat angles C4'-P-C4' energy: -142.880 flat angles P-C4'-P energy: -100.579 tors. eta vs tors. theta energy: -202.366 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2191.349592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.349592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.196889 (E_RNA) where: Base-Base interactions energy: -1540.849 where: short stacking energy: -649.781 Base-Backbone interact. energy: -1.798 local terms energy: -649.549326 where: bonds (distance) C4'-P energy: -116.407 bonds (distance) P-C4' energy: -107.777 flat angles C4'-P-C4' energy: -146.846 flat angles P-C4'-P energy: -87.463 tors. eta vs tors. theta energy: -191.056 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2116.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.979671 (E_RNA) where: Base-Base interactions energy: -1474.913 where: short stacking energy: -607.694 Base-Backbone interact. energy: -3.104 local terms energy: -639.962154 where: bonds (distance) C4'-P energy: -114.546 bonds (distance) P-C4' energy: -114.325 flat angles C4'-P-C4' energy: -135.546 flat angles P-C4'-P energy: -100.365 tors. eta vs tors. theta energy: -175.179 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2060.739642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.739642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.394199 (E_RNA) where: Base-Base interactions energy: -1427.089 where: short stacking energy: -611.948 Base-Backbone interact. energy: -2.332 local terms energy: -632.973191 where: bonds (distance) C4'-P energy: -114.288 bonds (distance) P-C4' energy: -117.807 flat angles C4'-P-C4' energy: -135.273 flat angles P-C4'-P energy: -90.112 tors. eta vs tors. theta energy: -175.493 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2003.296200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.296200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.530438 (E_RNA) where: Base-Base interactions energy: -1384.998 where: short stacking energy: -568.670 Base-Backbone interact. energy: -2.443 local terms energy: -618.089174 where: bonds (distance) C4'-P energy: -111.433 bonds (distance) P-C4' energy: -102.656 flat angles C4'-P-C4' energy: -137.720 flat angles P-C4'-P energy: -94.237 tors. eta vs tors. theta energy: -172.043 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1897.208725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.208725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.357267 (E_RNA) where: Base-Base interactions energy: -1314.409 where: short stacking energy: -536.936 Base-Backbone interact. energy: -2.480 local terms energy: -582.468238 where: bonds (distance) C4'-P energy: -93.619 bonds (distance) P-C4' energy: -113.850 flat angles C4'-P-C4' energy: -124.793 flat angles P-C4'-P energy: -92.880 tors. eta vs tors. theta energy: -157.326 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1853.670718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.670718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.523344 (E_RNA) where: Base-Base interactions energy: -1284.148 where: short stacking energy: -518.611 Base-Backbone interact. energy: 1.096 local terms energy: -573.470850 where: bonds (distance) C4'-P energy: -119.216 bonds (distance) P-C4' energy: -99.830 flat angles C4'-P-C4' energy: -119.664 flat angles P-C4'-P energy: -70.931 tors. eta vs tors. theta energy: -163.830 Dist. restrs. and SS energy: 2.853 (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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1754.863049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.863049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.054268 (E_RNA) where: Base-Base interactions energy: -1217.528 where: short stacking energy: -510.330 Base-Backbone interact. energy: -1.031 local terms energy: -537.495727 where: bonds (distance) C4'-P energy: -96.336 bonds (distance) P-C4' energy: -105.080 flat angles C4'-P-C4' energy: -124.964 flat angles P-C4'-P energy: -69.930 tors. eta vs tors. theta energy: -141.187 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1716.394103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.394103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.195781 (E_RNA) where: Base-Base interactions energy: -1185.858 where: short stacking energy: -507.684 Base-Backbone interact. energy: 1.275 local terms energy: -536.612733 where: bonds (distance) C4'-P energy: -107.098 bonds (distance) P-C4' energy: -107.844 flat angles C4'-P-C4' energy: -98.238 flat angles P-C4'-P energy: -66.946 tors. eta vs tors. theta energy: -156.488 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1559.869692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.869692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.934598 (E_RNA) where: Base-Base interactions energy: -1078.980 where: short stacking energy: -458.293 Base-Backbone interact. energy: 1.528 local terms energy: -492.483081 where: bonds (distance) C4'-P energy: -99.748 bonds (distance) P-C4' energy: -85.044 flat angles C4'-P-C4' energy: -113.749 flat angles P-C4'-P energy: -61.618 tors. eta vs tors. theta energy: -132.324 Dist. restrs. and SS energy: 10.065 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2306.393934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.393934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.159350 (E_RNA) where: Base-Base interactions energy: -1606.531 where: short stacking energy: -663.278 Base-Backbone interact. energy: -3.718 local terms energy: -697.909526 where: bonds (distance) C4'-P energy: -123.477 bonds (distance) P-C4' energy: -135.835 flat angles C4'-P-C4' energy: -133.794 flat angles P-C4'-P energy: -104.732 tors. eta vs tors. theta energy: -200.071 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2175.507974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.507974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.231031 (E_RNA) where: Base-Base interactions energy: -1496.903 where: short stacking energy: -639.979 Base-Backbone interact. energy: -4.259 local terms energy: -676.069148 where: bonds (distance) C4'-P energy: -124.679 bonds (distance) P-C4' energy: -126.558 flat angles C4'-P-C4' energy: -144.434 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -184.565 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2135.688418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.688418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.146307 (E_RNA) where: Base-Base interactions energy: -1492.197 where: short stacking energy: -637.360 Base-Backbone interact. energy: -3.290 local terms energy: -641.659587 where: bonds (distance) C4'-P energy: -113.552 bonds (distance) P-C4' energy: -126.320 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -80.135 tors. eta vs tors. theta energy: -181.109 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2049.097010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.097010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.589667 (E_RNA) where: Base-Base interactions energy: -1410.009 where: short stacking energy: -613.492 Base-Backbone interact. energy: -0.795 local terms energy: -640.785667 where: bonds (distance) C4'-P energy: -108.806 bonds (distance) P-C4' energy: -114.456 flat angles C4'-P-C4' energy: -135.449 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -186.546 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2047.451669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.451669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.955234 (E_RNA) where: Base-Base interactions energy: -1430.840 where: short stacking energy: -589.719 Base-Backbone interact. energy: 1.804 local terms energy: -620.919022 where: bonds (distance) C4'-P energy: -107.564 bonds (distance) P-C4' energy: -96.733 flat angles C4'-P-C4' energy: -144.641 flat angles P-C4'-P energy: -89.844 tors. eta vs tors. theta energy: -182.138 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1938.604613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.604613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.363671 (E_RNA) where: Base-Base interactions energy: -1347.641 where: short stacking energy: -558.942 Base-Backbone interact. energy: -1.414 local terms energy: -593.308938 where: bonds (distance) C4'-P energy: -113.539 bonds (distance) P-C4' energy: -100.726 flat angles C4'-P-C4' energy: -127.786 flat angles P-C4'-P energy: -87.362 tors. eta vs tors. theta energy: -163.895 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1832.887923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.887923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.560831 (E_RNA) where: Base-Base interactions energy: -1263.530 where: short stacking energy: -521.591 Base-Backbone interact. energy: -2.695 local terms energy: -568.335790 where: bonds (distance) C4'-P energy: -101.693 bonds (distance) P-C4' energy: -106.925 flat angles C4'-P-C4' energy: -121.587 flat angles P-C4'-P energy: -89.625 tors. eta vs tors. theta energy: -148.506 Dist. restrs. and SS energy: 1.673 (S_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: 53 Temperature: 1.250000 Total energy: -1759.637668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.637668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.650742 (E_RNA) where: Base-Base interactions energy: -1217.468 where: short stacking energy: -494.192 Base-Backbone interact. energy: -1.799 local terms energy: -543.384154 where: bonds (distance) C4'-P energy: -95.253 bonds (distance) P-C4' energy: -111.218 flat angles C4'-P-C4' energy: -115.528 flat angles P-C4'-P energy: -81.177 tors. eta vs tors. theta energy: -140.208 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1674.737188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.737188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.594989 (E_RNA) where: Base-Base interactions energy: -1147.569 where: short stacking energy: -494.088 Base-Backbone interact. energy: -4.499 local terms energy: -527.526291 where: bonds (distance) C4'-P energy: -106.408 bonds (distance) P-C4' energy: -87.879 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -88.141 tors. eta vs tors. theta energy: -135.417 Dist. restrs. and SS energy: 4.858 (S_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: 53 Temperature: 1.350000 Total energy: -1614.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.320583 (E_RNA) where: Base-Base interactions energy: -1174.686 where: short stacking energy: -459.398 Base-Backbone interact. energy: -1.885 local terms energy: -450.749679 where: bonds (distance) C4'-P energy: -82.927 bonds (distance) P-C4' energy: -74.572 flat angles C4'-P-C4' energy: -104.602 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -137.746 Dist. restrs. and SS energy: 12.360 (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: 54 Temperature: 0.900000 Total energy: -2302.583195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.583195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.535783 (E_RNA) where: Base-Base interactions energy: -1606.521 where: short stacking energy: -676.219 Base-Backbone interact. energy: -1.584 local terms energy: -695.431195 where: bonds (distance) C4'-P energy: -116.476 bonds (distance) P-C4' energy: -123.995 flat angles C4'-P-C4' energy: -151.167 flat angles P-C4'-P energy: -100.185 tors. eta vs tors. theta energy: -203.608 Dist. restrs. and SS energy: 0.953 (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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2185.664580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.664580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.970240 (E_RNA) where: Base-Base interactions energy: -1518.042 where: short stacking energy: -647.473 Base-Backbone interact. energy: -2.456 local terms energy: -666.472081 where: bonds (distance) C4'-P energy: -120.669 bonds (distance) P-C4' energy: -118.890 flat angles C4'-P-C4' energy: -140.236 flat angles P-C4'-P energy: -89.282 tors. eta vs tors. theta energy: -197.396 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2126.798740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.798740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.225756 (E_RNA) where: Base-Base interactions energy: -1456.045 where: short stacking energy: -621.347 Base-Backbone interact. energy: -0.796 local terms energy: -673.384227 where: bonds (distance) C4'-P energy: -122.868 bonds (distance) P-C4' energy: -123.102 flat angles C4'-P-C4' energy: -143.762 flat angles P-C4'-P energy: -98.640 tors. eta vs tors. theta energy: -185.013 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2060.468521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.468521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.846529 (E_RNA) where: Base-Base interactions energy: -1434.541 where: short stacking energy: -603.609 Base-Backbone interact. energy: -2.208 local terms energy: -626.097073 where: bonds (distance) C4'-P energy: -111.577 bonds (distance) P-C4' energy: -120.797 flat angles C4'-P-C4' energy: -134.303 flat angles P-C4'-P energy: -90.016 tors. eta vs tors. theta energy: -169.405 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2006.106297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.106297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.573988 (E_RNA) where: Base-Base interactions energy: -1366.571 where: short stacking energy: -568.610 Base-Backbone interact. energy: -0.673 local terms energy: -644.329915 where: bonds (distance) C4'-P energy: -124.309 bonds (distance) P-C4' energy: -110.687 flat angles C4'-P-C4' energy: -134.214 flat angles P-C4'-P energy: -100.849 tors. eta vs tors. theta energy: -174.271 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1990.309790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.309790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.683976 (E_RNA) where: Base-Base interactions energy: -1360.041 where: short stacking energy: -576.788 Base-Backbone interact. energy: -3.993 local terms energy: -628.649943 where: bonds (distance) C4'-P energy: -123.900 bonds (distance) P-C4' energy: -123.874 flat angles C4'-P-C4' energy: -116.364 flat angles P-C4'-P energy: -93.638 tors. eta vs tors. theta energy: -170.874 Dist. restrs. and SS energy: 2.374 (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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1855.991527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.991527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.464225 (E_RNA) where: Base-Base interactions energy: -1290.979 where: short stacking energy: -528.931 Base-Backbone interact. energy: -3.855 local terms energy: -567.630897 where: bonds (distance) C4'-P energy: -87.334 bonds (distance) P-C4' energy: -115.086 flat angles C4'-P-C4' energy: -124.735 flat angles P-C4'-P energy: -83.013 tors. eta vs tors. theta energy: -157.462 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1772.854819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.854819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.775674 (E_RNA) where: Base-Base interactions energy: -1193.472 where: short stacking energy: -498.844 Base-Backbone interact. energy: 0.793 local terms energy: -584.097003 where: bonds (distance) C4'-P energy: -107.497 bonds (distance) P-C4' energy: -134.222 flat angles C4'-P-C4' energy: -115.650 flat angles P-C4'-P energy: -89.265 tors. eta vs tors. theta energy: -137.463 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1642.100277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.100277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.521644 (E_RNA) where: Base-Base interactions energy: -1146.227 where: short stacking energy: -456.729 Base-Backbone interact. energy: -3.135 local terms energy: -499.160306 where: bonds (distance) C4'-P energy: -95.481 bonds (distance) P-C4' energy: -94.445 flat angles C4'-P-C4' energy: -119.279 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -130.255 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1581.187780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.187780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.569108 (E_RNA) where: Base-Base interactions energy: -1114.113 where: short stacking energy: -449.637 Base-Backbone interact. energy: -1.875 local terms energy: -472.581449 where: bonds (distance) C4'-P energy: -98.845 bonds (distance) P-C4' energy: -109.444 flat angles C4'-P-C4' energy: -110.661 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -111.373 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2280.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.615110 (E_RNA) where: Base-Base interactions energy: -1580.244 where: short stacking energy: -658.044 Base-Backbone interact. energy: -2.671 local terms energy: -698.700636 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -131.586 flat angles C4'-P-C4' energy: -150.944 flat angles P-C4'-P energy: -98.623 tors. eta vs tors. theta energy: -198.044 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: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2187.243821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.243821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.464601 (E_RNA) where: Base-Base interactions energy: -1516.063 where: short stacking energy: -647.941 Base-Backbone interact. energy: -1.517 local terms energy: -670.885121 where: bonds (distance) C4'-P energy: -108.697 bonds (distance) P-C4' energy: -131.369 flat angles C4'-P-C4' energy: -146.829 flat angles P-C4'-P energy: -94.667 tors. eta vs tors. theta energy: -189.322 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2123.557485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.557485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.941918 (E_RNA) where: Base-Base interactions energy: -1447.498 where: short stacking energy: -596.961 Base-Backbone interact. energy: -3.755 local terms energy: -673.689310 where: bonds (distance) C4'-P energy: -122.482 bonds (distance) P-C4' energy: -120.437 flat angles C4'-P-C4' energy: -147.061 flat angles P-C4'-P energy: -103.417 tors. eta vs tors. theta energy: -180.292 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2091.348619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.348619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.006926 (E_RNA) where: Base-Base interactions energy: -1478.831 where: short stacking energy: -592.572 Base-Backbone interact. energy: -3.224 local terms energy: -611.952555 where: bonds (distance) C4'-P energy: -100.784 bonds (distance) P-C4' energy: -105.085 flat angles C4'-P-C4' energy: -139.004 flat angles P-C4'-P energy: -82.522 tors. eta vs tors. theta energy: -184.558 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2001.294850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.294850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.324491 (E_RNA) where: Base-Base interactions energy: -1382.378 where: short stacking energy: -601.827 Base-Backbone interact. energy: 0.774 local terms energy: -622.720675 where: bonds (distance) C4'-P energy: -107.414 bonds (distance) P-C4' energy: -113.241 flat angles C4'-P-C4' energy: -139.886 flat angles P-C4'-P energy: -85.980 tors. eta vs tors. theta energy: -176.200 Dist. restrs. and SS energy: 3.030 (S_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: 55 Temperature: 1.150000 Total energy: -1985.454195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.454195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.017416 (E_RNA) where: Base-Base interactions energy: -1381.830 where: short stacking energy: -576.234 Base-Backbone interact. energy: -1.945 local terms energy: -604.242716 where: bonds (distance) C4'-P energy: -110.096 bonds (distance) P-C4' energy: -109.686 flat angles C4'-P-C4' energy: -133.437 flat angles P-C4'-P energy: -84.470 tors. eta vs tors. theta energy: -166.553 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1852.102939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.102939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.434995 (E_RNA) where: Base-Base interactions energy: -1287.031 where: short stacking energy: -544.647 Base-Backbone interact. energy: -1.064 local terms energy: -567.339928 where: bonds (distance) C4'-P energy: -114.976 bonds (distance) P-C4' energy: -100.954 flat angles C4'-P-C4' energy: -122.570 flat angles P-C4'-P energy: -73.913 tors. eta vs tors. theta energy: -154.927 Dist. restrs. and SS energy: 3.332 (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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1776.572174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.572174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.571480 (E_RNA) where: Base-Base interactions energy: -1232.036 where: short stacking energy: -512.524 Base-Backbone interact. energy: -0.699 local terms energy: -546.835852 where: bonds (distance) C4'-P energy: -106.457 bonds (distance) P-C4' energy: -109.930 flat angles C4'-P-C4' energy: -101.320 flat angles P-C4'-P energy: -86.006 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 2.999 (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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1675.626215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.626215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.233578 (E_RNA) where: Base-Base interactions energy: -1163.616 where: short stacking energy: -472.743 Base-Backbone interact. energy: -2.337 local terms energy: -519.280091 where: bonds (distance) C4'-P energy: -103.371 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -120.486 flat angles P-C4'-P energy: -66.786 tors. eta vs tors. theta energy: -131.343 Dist. restrs. and SS energy: 9.607 (S_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: 55 Temperature: 1.350000 Total energy: -1593.765540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.765540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.661455 (E_RNA) where: Base-Base interactions energy: -1115.520 where: short stacking energy: -469.311 Base-Backbone interact. energy: -0.812 local terms energy: -494.329947 where: bonds (distance) C4'-P energy: -101.630 bonds (distance) P-C4' energy: -109.492 flat angles C4'-P-C4' energy: -120.929 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -111.044 Dist. restrs. and SS energy: 16.896 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2297.123063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.123063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.379165 (E_RNA) where: Base-Base interactions energy: -1598.753 where: short stacking energy: -654.247 Base-Backbone interact. energy: -0.288 local terms energy: -700.338173 where: bonds (distance) C4'-P energy: -131.073 bonds (distance) P-C4' energy: -130.468 flat angles C4'-P-C4' energy: -150.649 flat angles P-C4'-P energy: -93.016 tors. eta vs tors. theta energy: -195.132 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2207.833492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.833492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.189106 (E_RNA) where: Base-Base interactions energy: -1529.916 where: short stacking energy: -638.244 Base-Backbone interact. energy: -3.534 local terms energy: -675.738644 where: bonds (distance) C4'-P energy: -113.583 bonds (distance) P-C4' energy: -134.969 flat angles C4'-P-C4' energy: -142.937 flat angles P-C4'-P energy: -97.262 tors. eta vs tors. theta energy: -186.987 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2147.305792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.305792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.174770 (E_RNA) where: Base-Base interactions energy: -1462.745 where: short stacking energy: -613.772 Base-Backbone interact. energy: -3.261 local terms energy: -684.168908 where: bonds (distance) C4'-P energy: -124.920 bonds (distance) P-C4' energy: -125.850 flat angles C4'-P-C4' energy: -148.903 flat angles P-C4'-P energy: -93.945 tors. eta vs tors. theta energy: -190.551 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2075.182105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.182105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.432001 (E_RNA) where: Base-Base interactions energy: -1444.195 where: short stacking energy: -595.539 Base-Backbone interact. energy: -3.276 local terms energy: -628.961198 where: bonds (distance) C4'-P energy: -110.991 bonds (distance) P-C4' energy: -113.988 flat angles C4'-P-C4' energy: -143.164 flat angles P-C4'-P energy: -79.469 tors. eta vs tors. theta energy: -181.349 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2008.277112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.277112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.325821 (E_RNA) where: Base-Base interactions energy: -1388.646 where: short stacking energy: -570.260 Base-Backbone interact. energy: -1.418 local terms energy: -620.262058 where: bonds (distance) C4'-P energy: -106.722 bonds (distance) P-C4' energy: -118.260 flat angles C4'-P-C4' energy: -128.642 flat angles P-C4'-P energy: -89.085 tors. eta vs tors. theta energy: -177.553 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1915.157914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.157914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.993329 (E_RNA) where: Base-Base interactions energy: -1320.525 where: short stacking energy: -553.457 Base-Backbone interact. energy: -0.128 local terms energy: -597.340007 where: bonds (distance) C4'-P energy: -97.364 bonds (distance) P-C4' energy: -108.640 flat angles C4'-P-C4' energy: -128.724 flat angles P-C4'-P energy: -94.786 tors. eta vs tors. theta energy: -167.826 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1860.138524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.138524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.439970 (E_RNA) where: Base-Base interactions energy: -1278.769 where: short stacking energy: -527.892 Base-Backbone interact. energy: 1.832 local terms energy: -584.502704 where: bonds (distance) C4'-P energy: -98.599 bonds (distance) P-C4' energy: -110.103 flat angles C4'-P-C4' energy: -131.810 flat angles P-C4'-P energy: -84.520 tors. eta vs tors. theta energy: -159.470 Dist. restrs. and SS energy: 1.301 (S_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: 56 Temperature: 1.250000 Total energy: -1795.438221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.438221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.158573 (E_RNA) where: Base-Base interactions energy: -1217.005 where: short stacking energy: -501.156 Base-Backbone interact. energy: -0.420 local terms energy: -579.733368 where: bonds (distance) C4'-P energy: -103.033 bonds (distance) P-C4' energy: -103.794 flat angles C4'-P-C4' energy: -126.507 flat angles P-C4'-P energy: -93.886 tors. eta vs tors. theta energy: -152.514 Dist. restrs. and SS energy: 1.720 (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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1688.300108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.554097 (E_RNA) where: Base-Base interactions energy: -1160.351 where: short stacking energy: -492.551 Base-Backbone interact. energy: -2.015 local terms energy: -535.188130 where: bonds (distance) C4'-P energy: -92.385 bonds (distance) P-C4' energy: -109.027 flat angles C4'-P-C4' energy: -130.148 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -142.105 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1634.058750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.058750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.177634 (E_RNA) where: Base-Base interactions energy: -1128.340 where: short stacking energy: -467.522 Base-Backbone interact. energy: -3.520 local terms energy: -517.317757 where: bonds (distance) C4'-P energy: -87.561 bonds (distance) P-C4' energy: -104.047 flat angles C4'-P-C4' energy: -117.787 flat angles P-C4'-P energy: -82.289 tors. eta vs tors. theta energy: -125.634 Dist. restrs. and SS energy: 15.119 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2301.681874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.681874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.085415 (E_RNA) where: Base-Base interactions energy: -1584.554 where: short stacking energy: -666.735 Base-Backbone interact. energy: -1.290 local terms energy: -717.241814 where: bonds (distance) C4'-P energy: -130.940 bonds (distance) P-C4' energy: -125.871 flat angles C4'-P-C4' energy: -148.923 flat angles P-C4'-P energy: -105.888 tors. eta vs tors. theta energy: -205.619 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2189.019559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.019559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.239981 (E_RNA) where: Base-Base interactions energy: -1533.047 where: short stacking energy: -642.197 Base-Backbone interact. energy: 0.749 local terms energy: -658.941294 where: bonds (distance) C4'-P energy: -111.681 bonds (distance) P-C4' energy: -117.978 flat angles C4'-P-C4' energy: -141.617 flat angles P-C4'-P energy: -92.061 tors. eta vs tors. theta energy: -195.604 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2136.025360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.025360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.142208 (E_RNA) where: Base-Base interactions energy: -1491.258 where: short stacking energy: -616.201 Base-Backbone interact. energy: -4.454 local terms energy: -642.430373 where: bonds (distance) C4'-P energy: -108.801 bonds (distance) P-C4' energy: -110.972 flat angles C4'-P-C4' energy: -159.174 flat angles P-C4'-P energy: -83.904 tors. eta vs tors. theta energy: -179.580 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2087.888917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.888917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.654123 (E_RNA) where: Base-Base interactions energy: -1477.328 where: short stacking energy: -609.363 Base-Backbone interact. energy: 5.541 local terms energy: -617.866933 where: bonds (distance) C4'-P energy: -109.627 bonds (distance) P-C4' energy: -102.895 flat angles C4'-P-C4' energy: -141.653 flat angles P-C4'-P energy: -83.396 tors. eta vs tors. theta energy: -180.295 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2027.336784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.336784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.827408 (E_RNA) where: Base-Base interactions energy: -1413.931 where: short stacking energy: -576.629 Base-Backbone interact. energy: -1.192 local terms energy: -614.704604 where: bonds (distance) C4'-P energy: -108.541 bonds (distance) P-C4' energy: -122.696 flat angles C4'-P-C4' energy: -133.299 flat angles P-C4'-P energy: -80.036 tors. eta vs tors. theta energy: -170.132 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1896.119999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.119999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.162375 (E_RNA) where: Base-Base interactions energy: -1317.771 where: short stacking energy: -546.717 Base-Backbone interact. energy: 0.451 local terms energy: -579.842590 where: bonds (distance) C4'-P energy: -107.217 bonds (distance) P-C4' energy: -84.086 flat angles C4'-P-C4' energy: -127.437 flat angles P-C4'-P energy: -91.183 tors. eta vs tors. theta energy: -169.919 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1852.120500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.120500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.512833 (E_RNA) where: Base-Base interactions energy: -1260.906 where: short stacking energy: -524.833 Base-Backbone interact. energy: -1.837 local terms energy: -592.769743 where: bonds (distance) C4'-P energy: -116.267 bonds (distance) P-C4' energy: -111.613 flat angles C4'-P-C4' energy: -123.189 flat angles P-C4'-P energy: -85.672 tors. eta vs tors. theta energy: -156.029 Dist. restrs. and SS energy: 3.392 (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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1789.842257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.842257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.335374 (E_RNA) where: Base-Base interactions energy: -1220.090 where: short stacking energy: -488.208 Base-Backbone interact. energy: 1.603 local terms energy: -572.848557 where: bonds (distance) C4'-P energy: -110.376 bonds (distance) P-C4' energy: -107.225 flat angles C4'-P-C4' energy: -122.863 flat angles P-C4'-P energy: -81.092 tors. eta vs tors. theta energy: -151.292 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1679.623953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.623953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.415606 (E_RNA) where: Base-Base interactions energy: -1172.891 where: short stacking energy: -480.063 Base-Backbone interact. energy: 2.105 local terms energy: -514.629746 where: bonds (distance) C4'-P energy: -94.462 bonds (distance) P-C4' energy: -91.232 flat angles C4'-P-C4' energy: -114.240 flat angles P-C4'-P energy: -77.260 tors. eta vs tors. theta energy: -137.437 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1613.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.292355 (E_RNA) where: Base-Base interactions energy: -1116.236 where: short stacking energy: -467.761 Base-Backbone interact. energy: 3.423 local terms energy: -505.479986 where: bonds (distance) C4'-P energy: -100.087 bonds (distance) P-C4' energy: -96.536 flat angles C4'-P-C4' energy: -111.579 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -128.091 Dist. restrs. and SS energy: 4.769 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2277.895004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.895004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.514993 (E_RNA) where: Base-Base interactions energy: -1572.767 where: short stacking energy: -654.942 Base-Backbone interact. energy: -5.870 local terms energy: -701.878329 where: bonds (distance) C4'-P energy: -121.438 bonds (distance) P-C4' energy: -132.476 flat angles C4'-P-C4' energy: -143.800 flat angles P-C4'-P energy: -100.246 tors. eta vs tors. theta energy: -203.918 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2217.868780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.868780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.226853 (E_RNA) where: Base-Base interactions energy: -1529.656 where: short stacking energy: -657.532 Base-Backbone interact. energy: -2.768 local terms energy: -687.803044 where: bonds (distance) C4'-P energy: -114.632 bonds (distance) P-C4' energy: -122.989 flat angles C4'-P-C4' energy: -154.772 flat angles P-C4'-P energy: -93.643 tors. eta vs tors. theta energy: -201.767 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2157.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.168582 (E_RNA) where: Base-Base interactions energy: -1496.954 where: short stacking energy: -628.171 Base-Backbone interact. energy: -2.293 local terms energy: -659.921387 where: bonds (distance) C4'-P energy: -118.181 bonds (distance) P-C4' energy: -128.227 flat angles C4'-P-C4' energy: -133.592 flat angles P-C4'-P energy: -88.170 tors. eta vs tors. theta energy: -191.751 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2086.392050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.392050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.558242 (E_RNA) where: Base-Base interactions energy: -1458.706 where: short stacking energy: -587.716 Base-Backbone interact. energy: 1.755 local terms energy: -630.607201 where: bonds (distance) C4'-P energy: -125.524 bonds (distance) P-C4' energy: -100.018 flat angles C4'-P-C4' energy: -138.340 flat angles P-C4'-P energy: -95.726 tors. eta vs tors. theta energy: -170.998 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1954.965944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.965944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.682155 (E_RNA) where: Base-Base interactions energy: -1334.073 where: short stacking energy: -565.592 Base-Backbone interact. energy: -3.144 local terms energy: -619.464523 where: bonds (distance) C4'-P energy: -117.855 bonds (distance) P-C4' energy: -101.727 flat angles C4'-P-C4' energy: -136.709 flat angles P-C4'-P energy: -92.360 tors. eta vs tors. theta energy: -170.813 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1973.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.979204 (E_RNA) where: Base-Base interactions energy: -1381.596 where: short stacking energy: -590.815 Base-Backbone interact. energy: 1.903 local terms energy: -595.285875 where: bonds (distance) C4'-P energy: -99.568 bonds (distance) P-C4' energy: -129.427 flat angles C4'-P-C4' energy: -107.964 flat angles P-C4'-P energy: -89.525 tors. eta vs tors. theta energy: -168.802 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1868.292175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.292175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.654083 (E_RNA) where: Base-Base interactions energy: -1302.161 where: short stacking energy: -550.754 Base-Backbone interact. energy: -2.720 local terms energy: -565.773024 where: bonds (distance) C4'-P energy: -105.884 bonds (distance) P-C4' energy: -113.294 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -74.761 tors. eta vs tors. theta energy: -149.947 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1795.197678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.197678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.850657 (E_RNA) where: Base-Base interactions energy: -1230.119 where: short stacking energy: -522.634 Base-Backbone interact. energy: -2.210 local terms energy: -564.521813 where: bonds (distance) C4'-P energy: -98.646 bonds (distance) P-C4' energy: -115.099 flat angles C4'-P-C4' energy: -120.412 flat angles P-C4'-P energy: -79.332 tors. eta vs tors. theta energy: -151.033 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1709.361607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.361607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.550876 (E_RNA) where: Base-Base interactions energy: -1190.886 where: short stacking energy: -491.000 Base-Backbone interact. energy: -3.903 local terms energy: -519.761805 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -109.560 flat angles P-C4'-P energy: -62.563 tors. eta vs tors. theta energy: -147.770 Dist. restrs. and SS energy: 5.189 (S_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: 58 Temperature: 1.350000 Total energy: -1619.059726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.059726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.359077 (E_RNA) where: Base-Base interactions energy: -1089.987 where: short stacking energy: -433.384 Base-Backbone interact. energy: 1.330 local terms energy: -536.702017 where: bonds (distance) C4'-P energy: -114.533 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -112.168 flat angles P-C4'-P energy: -79.969 tors. eta vs tors. theta energy: -132.344 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2267.324167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.324167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.072684 (E_RNA) where: Base-Base interactions energy: -1563.118 where: short stacking energy: -679.076 Base-Backbone interact. energy: -2.414 local terms energy: -702.540350 where: bonds (distance) C4'-P energy: -122.619 bonds (distance) P-C4' energy: -137.640 flat angles C4'-P-C4' energy: -142.360 flat angles P-C4'-P energy: -96.585 tors. eta vs tors. theta energy: -203.337 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: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2232.242042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.242042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.388827 (E_RNA) where: Base-Base interactions energy: -1537.037 where: short stacking energy: -629.747 Base-Backbone interact. energy: -3.377 local terms energy: -693.975035 where: bonds (distance) C4'-P energy: -133.206 bonds (distance) P-C4' energy: -134.331 flat angles C4'-P-C4' energy: -142.672 flat angles P-C4'-P energy: -93.588 tors. eta vs tors. theta energy: -190.179 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2116.755671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.755671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.629720 (E_RNA) where: Base-Base interactions energy: -1465.132 where: short stacking energy: -600.538 Base-Backbone interact. energy: -3.679 local terms energy: -650.818252 where: bonds (distance) C4'-P energy: -133.064 bonds (distance) P-C4' energy: -125.204 flat angles C4'-P-C4' energy: -140.156 flat angles P-C4'-P energy: -83.449 tors. eta vs tors. theta energy: -168.945 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2054.141948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.141948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.845640 (E_RNA) where: Base-Base interactions energy: -1425.609 where: short stacking energy: -595.545 Base-Backbone interact. energy: -4.417 local terms energy: -626.819487 where: bonds (distance) C4'-P energy: -102.280 bonds (distance) P-C4' energy: -127.107 flat angles C4'-P-C4' energy: -148.586 flat angles P-C4'-P energy: -94.366 tors. eta vs tors. theta energy: -154.481 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1999.508690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.508690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.000216 (E_RNA) where: Base-Base interactions energy: -1387.603 where: short stacking energy: -584.158 Base-Backbone interact. energy: -1.165 local terms energy: -612.232041 where: bonds (distance) C4'-P energy: -113.268 bonds (distance) P-C4' energy: -101.380 flat angles C4'-P-C4' energy: -129.772 flat angles P-C4'-P energy: -83.809 tors. eta vs tors. theta energy: -184.004 Dist. restrs. and SS energy: 1.492 (S_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: 59 Temperature: 1.150000 Total energy: -1964.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.246426 (E_RNA) where: Base-Base interactions energy: -1394.947 where: short stacking energy: -591.820 Base-Backbone interact. energy: -2.197 local terms energy: -572.101815 where: bonds (distance) C4'-P energy: -98.062 bonds (distance) P-C4' energy: -101.737 flat angles C4'-P-C4' energy: -127.459 flat angles P-C4'-P energy: -81.754 tors. eta vs tors. theta energy: -163.090 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1848.045408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.045408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.360606 (E_RNA) where: Base-Base interactions energy: -1275.031 where: short stacking energy: -532.859 Base-Backbone interact. energy: 0.234 local terms energy: -576.563297 where: bonds (distance) C4'-P energy: -85.921 bonds (distance) P-C4' energy: -121.497 flat angles C4'-P-C4' energy: -137.335 flat angles P-C4'-P energy: -79.713 tors. eta vs tors. theta energy: -152.098 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1819.250709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.250709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.540582 (E_RNA) where: Base-Base interactions energy: -1278.114 where: short stacking energy: -532.518 Base-Backbone interact. energy: -2.143 local terms energy: -541.283377 where: bonds (distance) C4'-P energy: -96.888 bonds (distance) P-C4' energy: -105.785 flat angles C4'-P-C4' energy: -118.624 flat angles P-C4'-P energy: -69.857 tors. eta vs tors. theta energy: -150.129 Dist. restrs. and SS energy: 2.290 (S_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: 59 Temperature: 1.300000 Total energy: -1685.364338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.364338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.764763 (E_RNA) where: Base-Base interactions energy: -1147.804 where: short stacking energy: -475.112 Base-Backbone interact. energy: -4.897 local terms energy: -540.063912 where: bonds (distance) C4'-P energy: -101.535 bonds (distance) P-C4' energy: -107.183 flat angles C4'-P-C4' energy: -118.659 flat angles P-C4'-P energy: -71.235 tors. eta vs tors. theta energy: -141.452 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1686.514642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.514642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.756553 (E_RNA) where: Base-Base interactions energy: -1141.509 where: short stacking energy: -448.011 Base-Backbone interact. energy: -3.635 local terms energy: -547.612589 where: bonds (distance) C4'-P energy: -101.521 bonds (distance) P-C4' energy: -118.878 flat angles C4'-P-C4' energy: -110.232 flat angles P-C4'-P energy: -82.638 tors. eta vs tors. theta energy: -134.344 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2255.171609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.171609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.718334 (E_RNA) where: Base-Base interactions energy: -1555.401 where: short stacking energy: -658.947 Base-Backbone interact. energy: -3.097 local terms energy: -700.220811 where: bonds (distance) C4'-P energy: -125.348 bonds (distance) P-C4' energy: -135.750 flat angles C4'-P-C4' energy: -146.580 flat angles P-C4'-P energy: -91.306 tors. eta vs tors. theta energy: -201.237 Dist. restrs. and SS energy: 3.547 (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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2239.683017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.683017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.444574 (E_RNA) where: Base-Base interactions energy: -1545.430 where: short stacking energy: -655.557 Base-Backbone interact. energy: -2.972 local terms energy: -693.042228 where: bonds (distance) C4'-P energy: -137.539 bonds (distance) P-C4' energy: -122.483 flat angles C4'-P-C4' energy: -149.535 flat angles P-C4'-P energy: -86.943 tors. eta vs tors. theta energy: -196.543 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2136.052418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.052418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.660227 (E_RNA) where: Base-Base interactions energy: -1462.076 where: short stacking energy: -626.382 Base-Backbone interact. energy: -6.290 local terms energy: -669.294013 where: bonds (distance) C4'-P energy: -109.329 bonds (distance) P-C4' energy: -128.667 flat angles C4'-P-C4' energy: -150.266 flat angles P-C4'-P energy: -98.349 tors. eta vs tors. theta energy: -182.683 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2162.514226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.514226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.333923 (E_RNA) where: Base-Base interactions energy: -1543.546 where: short stacking energy: -643.742 Base-Backbone interact. energy: -3.093 local terms energy: -617.694857 where: bonds (distance) C4'-P energy: -102.148 bonds (distance) P-C4' energy: -113.926 flat angles C4'-P-C4' energy: -131.086 flat angles P-C4'-P energy: -86.903 tors. eta vs tors. theta energy: -183.632 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: 60 Temperature: 1.100000 Total energy: -1993.718371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.718371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.700975 (E_RNA) where: Base-Base interactions energy: -1363.186 where: short stacking energy: -595.228 Base-Backbone interact. energy: -1.407 local terms energy: -631.107835 where: bonds (distance) C4'-P energy: -122.779 bonds (distance) P-C4' energy: -92.411 flat angles C4'-P-C4' energy: -143.375 flat angles P-C4'-P energy: -96.103 tors. eta vs tors. theta energy: -176.440 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1930.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.236522 (E_RNA) where: Base-Base interactions energy: -1368.779 where: short stacking energy: -572.275 Base-Backbone interact. energy: -1.825 local terms energy: -561.631868 where: bonds (distance) C4'-P energy: -87.718 bonds (distance) P-C4' energy: -99.367 flat angles C4'-P-C4' energy: -130.499 flat angles P-C4'-P energy: -84.159 tors. eta vs tors. theta energy: -159.890 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1857.236025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.236025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.793078 (E_RNA) where: Base-Base interactions energy: -1284.611 where: short stacking energy: -524.847 Base-Backbone interact. energy: -0.740 local terms energy: -574.441902 where: bonds (distance) C4'-P energy: -100.192 bonds (distance) P-C4' energy: -97.012 flat angles C4'-P-C4' energy: -131.380 flat angles P-C4'-P energy: -87.066 tors. eta vs tors. theta energy: -158.793 Dist. restrs. and SS energy: 2.557 (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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1757.890801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.890801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.144563 (E_RNA) where: Base-Base interactions energy: -1220.495 where: short stacking energy: -508.840 Base-Backbone interact. energy: -2.341 local terms energy: -537.308969 where: bonds (distance) C4'-P energy: -102.879 bonds (distance) P-C4' energy: -107.929 flat angles C4'-P-C4' energy: -113.106 flat angles P-C4'-P energy: -71.253 tors. eta vs tors. theta energy: -142.142 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1679.824582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.824582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.990134 (E_RNA) where: Base-Base interactions energy: -1152.863 where: short stacking energy: -499.729 Base-Backbone interact. energy: -2.974 local terms energy: -531.153762 where: bonds (distance) C4'-P energy: -112.946 bonds (distance) P-C4' energy: -81.642 flat angles C4'-P-C4' energy: -112.462 flat angles P-C4'-P energy: -75.916 tors. eta vs tors. theta energy: -148.187 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1623.404842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.404842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.862469 (E_RNA) where: Base-Base interactions energy: -1128.106 where: short stacking energy: -439.893 Base-Backbone interact. energy: -3.232 local terms energy: -497.524448 where: bonds (distance) C4'-P energy: -99.763 bonds (distance) P-C4' energy: -91.092 flat angles C4'-P-C4' energy: -111.451 flat angles P-C4'-P energy: -81.031 tors. eta vs tors. theta energy: -114.188 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2258.138293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.138293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.542423 (E_RNA) where: Base-Base interactions energy: -1550.771 where: short stacking energy: -662.085 Base-Backbone interact. energy: -1.199 local terms energy: -708.573022 where: bonds (distance) C4'-P energy: -122.414 bonds (distance) P-C4' energy: -137.730 flat angles C4'-P-C4' energy: -145.725 flat angles P-C4'-P energy: -105.228 tors. eta vs tors. theta energy: -197.477 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2227.893825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.893825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.166282 (E_RNA) where: Base-Base interactions energy: -1537.163 where: short stacking energy: -635.499 Base-Backbone interact. energy: -0.236 local terms energy: -691.767268 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -127.325 flat angles C4'-P-C4' energy: -143.321 flat angles P-C4'-P energy: -99.647 tors. eta vs tors. theta energy: -198.526 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2152.493006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.493006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.115102 (E_RNA) where: Base-Base interactions energy: -1484.938 where: short stacking energy: -643.719 Base-Backbone interact. energy: -1.968 local terms energy: -668.208775 where: bonds (distance) C4'-P energy: -115.272 bonds (distance) P-C4' energy: -122.122 flat angles C4'-P-C4' energy: -141.973 flat angles P-C4'-P energy: -90.474 tors. eta vs tors. theta energy: -198.368 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2057.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.024116 (E_RNA) where: Base-Base interactions energy: -1411.039 where: short stacking energy: -606.678 Base-Backbone interact. energy: -2.981 local terms energy: -646.003930 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -114.530 flat angles C4'-P-C4' energy: -143.469 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -180.914 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2101.564667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.564667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.012381 (E_RNA) where: Base-Base interactions energy: -1478.292 where: short stacking energy: -616.304 Base-Backbone interact. energy: -1.758 local terms energy: -622.962021 where: bonds (distance) C4'-P energy: -105.113 bonds (distance) P-C4' energy: -118.436 flat angles C4'-P-C4' energy: -142.377 flat angles P-C4'-P energy: -86.641 tors. eta vs tors. theta energy: -170.394 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1944.464147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.891527 (E_RNA) where: Base-Base interactions energy: -1341.473 where: short stacking energy: -536.181 Base-Backbone interact. energy: -4.863 local terms energy: -605.556105 where: bonds (distance) C4'-P energy: -106.651 bonds (distance) P-C4' energy: -112.092 flat angles C4'-P-C4' energy: -127.856 flat angles P-C4'-P energy: -88.907 tors. eta vs tors. theta energy: -170.049 Dist. restrs. and SS energy: 7.427 (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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1885.533889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.533889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.275471 (E_RNA) where: Base-Base interactions energy: -1300.260 where: short stacking energy: -547.240 Base-Backbone interact. energy: 0.491 local terms energy: -590.506305 where: bonds (distance) C4'-P energy: -101.919 bonds (distance) P-C4' energy: -120.402 flat angles C4'-P-C4' energy: -125.808 flat angles P-C4'-P energy: -76.200 tors. eta vs tors. theta energy: -166.177 Dist. restrs. and SS energy: 4.742 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1773.538569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.538569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.184040 (E_RNA) where: Base-Base interactions energy: -1244.048 where: short stacking energy: -515.866 Base-Backbone interact. energy: -2.123 local terms energy: -530.012628 where: bonds (distance) C4'-P energy: -97.824 bonds (distance) P-C4' energy: -115.322 flat angles C4'-P-C4' energy: -100.574 flat angles P-C4'-P energy: -67.576 tors. eta vs tors. theta energy: -148.716 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1645.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.517516 (E_RNA) where: Base-Base interactions energy: -1146.104 where: short stacking energy: -482.785 Base-Backbone interact. energy: 0.254 local terms energy: -507.667540 where: bonds (distance) C4'-P energy: -97.969 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -116.101 flat angles P-C4'-P energy: -77.910 tors. eta vs tors. theta energy: -132.955 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1596.483177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.483177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.468280 (E_RNA) where: Base-Base interactions energy: -1132.637 where: short stacking energy: -442.176 Base-Backbone interact. energy: 8.100 local terms energy: -474.931886 where: bonds (distance) C4'-P energy: -105.171 bonds (distance) P-C4' energy: -94.311 flat angles C4'-P-C4' energy: -89.358 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -126.064 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2277.488991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.488991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.254336 (E_RNA) where: Base-Base interactions energy: -1575.045 where: short stacking energy: -670.347 Base-Backbone interact. energy: -5.149 local terms energy: -699.060398 where: bonds (distance) C4'-P energy: -123.906 bonds (distance) P-C4' energy: -132.520 flat angles C4'-P-C4' energy: -146.473 flat angles P-C4'-P energy: -94.723 tors. eta vs tors. theta energy: -201.439 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2194.550091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.550091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.733595 (E_RNA) where: Base-Base interactions energy: -1507.539 where: short stacking energy: -627.425 Base-Backbone interact. energy: -2.838 local terms energy: -686.356781 where: bonds (distance) C4'-P energy: -117.485 bonds (distance) P-C4' energy: -130.325 flat angles C4'-P-C4' energy: -145.558 flat angles P-C4'-P energy: -93.529 tors. eta vs tors. theta energy: -199.459 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2146.849166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.849166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.150652 (E_RNA) where: Base-Base interactions energy: -1489.088 where: short stacking energy: -634.282 Base-Backbone interact. energy: -3.257 local terms energy: -656.806087 where: bonds (distance) C4'-P energy: -119.664 bonds (distance) P-C4' energy: -116.067 flat angles C4'-P-C4' energy: -137.063 flat angles P-C4'-P energy: -92.323 tors. eta vs tors. theta energy: -191.689 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2048.406775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.406775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.599414 (E_RNA) where: Base-Base interactions energy: -1411.174 where: short stacking energy: -612.115 Base-Backbone interact. energy: -3.451 local terms energy: -634.974363 where: bonds (distance) C4'-P energy: -127.076 bonds (distance) P-C4' energy: -113.530 flat angles C4'-P-C4' energy: -130.404 flat angles P-C4'-P energy: -87.862 tors. eta vs tors. theta energy: -176.102 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2084.269331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.269331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.314585 (E_RNA) where: Base-Base interactions energy: -1446.865 where: short stacking energy: -581.920 Base-Backbone interact. energy: -3.148 local terms energy: -636.300849 where: bonds (distance) C4'-P energy: -125.608 bonds (distance) P-C4' energy: -108.025 flat angles C4'-P-C4' energy: -138.155 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -170.605 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1916.385213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.385213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.515659 (E_RNA) where: Base-Base interactions energy: -1330.521 where: short stacking energy: -565.887 Base-Backbone interact. energy: 1.716 local terms energy: -592.711180 where: bonds (distance) C4'-P energy: -92.392 bonds (distance) P-C4' energy: -106.662 flat angles C4'-P-C4' energy: -136.690 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -178.384 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1844.705688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.705688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.944030 (E_RNA) where: Base-Base interactions energy: -1279.638 where: short stacking energy: -514.709 Base-Backbone interact. energy: 1.240 local terms energy: -568.545473 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -116.284 flat angles C4'-P-C4' energy: -121.152 flat angles P-C4'-P energy: -78.543 tors. eta vs tors. theta energy: -150.808 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1756.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.236722 (E_RNA) where: Base-Base interactions energy: -1228.520 where: short stacking energy: -506.303 Base-Backbone interact. energy: -2.004 local terms energy: -527.712999 where: bonds (distance) C4'-P energy: -100.808 bonds (distance) P-C4' energy: -103.115 flat angles C4'-P-C4' energy: -114.772 flat angles P-C4'-P energy: -75.693 tors. eta vs tors. theta energy: -133.326 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1675.058233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.058233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.682812 (E_RNA) where: Base-Base interactions energy: -1132.761 where: short stacking energy: -468.129 Base-Backbone interact. energy: 1.123 local terms energy: -547.044798 where: bonds (distance) C4'-P energy: -109.722 bonds (distance) P-C4' energy: -101.861 flat angles C4'-P-C4' energy: -120.775 flat angles P-C4'-P energy: -71.822 tors. eta vs tors. theta energy: -142.865 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1594.877918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.877918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.146708 (E_RNA) where: Base-Base interactions energy: -1131.660 where: short stacking energy: -447.105 Base-Backbone interact. energy: -0.710 local terms energy: -466.776653 where: bonds (distance) C4'-P energy: -91.716 bonds (distance) P-C4' energy: -89.680 flat angles C4'-P-C4' energy: -95.390 flat angles P-C4'-P energy: -63.179 tors. eta vs tors. theta energy: -126.811 Dist. restrs. and SS energy: 4.269 (S_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: 63 Temperature: 0.900000 Total energy: -2298.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.051409 (E_RNA) where: Base-Base interactions energy: -1585.596 where: short stacking energy: -685.562 Base-Backbone interact. energy: 0.796 local terms energy: -715.251532 where: bonds (distance) C4'-P energy: -124.176 bonds (distance) P-C4' energy: -135.234 flat angles C4'-P-C4' energy: -149.447 flat angles P-C4'-P energy: -107.439 tors. eta vs tors. theta energy: -198.956 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2212.387652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.387652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.022930 (E_RNA) where: Base-Base interactions energy: -1526.115 where: short stacking energy: -636.573 Base-Backbone interact. energy: -1.705 local terms energy: -687.202820 where: bonds (distance) C4'-P energy: -124.128 bonds (distance) P-C4' energy: -124.490 flat angles C4'-P-C4' energy: -148.324 flat angles P-C4'-P energy: -98.436 tors. eta vs tors. theta energy: -191.825 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2145.000935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.000935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.248690 (E_RNA) where: Base-Base interactions energy: -1494.671 where: short stacking energy: -636.526 Base-Backbone interact. energy: -4.380 local terms energy: -647.197358 where: bonds (distance) C4'-P energy: -114.082 bonds (distance) P-C4' energy: -121.046 flat angles C4'-P-C4' energy: -133.719 flat angles P-C4'-P energy: -90.755 tors. eta vs tors. theta energy: -187.596 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2138.224565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.224565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.912539 (E_RNA) where: Base-Base interactions energy: -1487.866 where: short stacking energy: -608.429 Base-Backbone interact. energy: -5.129 local terms energy: -646.917760 where: bonds (distance) C4'-P energy: -113.737 bonds (distance) P-C4' energy: -113.471 flat angles C4'-P-C4' energy: -138.954 flat angles P-C4'-P energy: -98.302 tors. eta vs tors. theta energy: -182.453 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2013.323019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.323019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.669741 (E_RNA) where: Base-Base interactions energy: -1396.049 where: short stacking energy: -581.231 Base-Backbone interact. energy: -3.761 local terms energy: -614.860445 where: bonds (distance) C4'-P energy: -110.201 bonds (distance) P-C4' energy: -100.393 flat angles C4'-P-C4' energy: -134.878 flat angles P-C4'-P energy: -97.889 tors. eta vs tors. theta energy: -171.500 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1900.940560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.940560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.236823 (E_RNA) where: Base-Base interactions energy: -1325.402 where: short stacking energy: -550.981 Base-Backbone interact. energy: -2.830 local terms energy: -575.004502 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -117.905 flat angles C4'-P-C4' energy: -106.256 flat angles P-C4'-P energy: -75.934 tors. eta vs tors. theta energy: -161.214 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1889.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.675505 (E_RNA) where: Base-Base interactions energy: -1323.265 where: short stacking energy: -554.340 Base-Backbone interact. energy: -1.602 local terms energy: -566.808642 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -101.307 flat angles C4'-P-C4' energy: -121.333 flat angles P-C4'-P energy: -77.375 tors. eta vs tors. theta energy: -162.463 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1757.480252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.480252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.156899 (E_RNA) where: Base-Base interactions energy: -1219.397 where: short stacking energy: -500.348 Base-Backbone interact. energy: -2.308 local terms energy: -543.451633 where: bonds (distance) C4'-P energy: -93.152 bonds (distance) P-C4' energy: -114.855 flat angles C4'-P-C4' energy: -121.985 flat angles P-C4'-P energy: -77.952 tors. eta vs tors. theta energy: -135.508 Dist. restrs. and SS energy: 7.677 (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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1673.190162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.190162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.687405 (E_RNA) where: Base-Base interactions energy: -1135.979 where: short stacking energy: -466.473 Base-Backbone interact. energy: 1.550 local terms energy: -542.257566 where: bonds (distance) C4'-P energy: -118.232 bonds (distance) P-C4' energy: -112.481 flat angles C4'-P-C4' energy: -118.953 flat angles P-C4'-P energy: -72.910 tors. eta vs tors. theta energy: -119.681 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1606.954278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.954278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.173358 (E_RNA) where: Base-Base interactions energy: -1126.365 where: short stacking energy: -472.882 Base-Backbone interact. energy: -0.648 local terms energy: -483.160701 where: bonds (distance) C4'-P energy: -91.417 bonds (distance) P-C4' energy: -98.164 flat angles C4'-P-C4' energy: -107.247 flat angles P-C4'-P energy: -57.909 tors. eta vs tors. theta energy: -128.423 Dist. restrs. and SS energy: 3.219 (S_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: 64 Temperature: 0.900000 Total energy: -2306.127990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.127990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.627953 (E_RNA) where: Base-Base interactions energy: -1599.240 where: short stacking energy: -658.671 Base-Backbone interact. energy: -3.493 local terms energy: -705.895227 where: bonds (distance) C4'-P energy: -127.858 bonds (distance) P-C4' energy: -139.194 flat angles C4'-P-C4' energy: -143.529 flat angles P-C4'-P energy: -106.209 tors. eta vs tors. theta energy: -189.105 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2202.399725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.399725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.551823 (E_RNA) where: Base-Base interactions energy: -1545.107 where: short stacking energy: -628.286 Base-Backbone interact. energy: -5.335 local terms energy: -654.110384 where: bonds (distance) C4'-P energy: -118.207 bonds (distance) P-C4' energy: -115.096 flat angles C4'-P-C4' energy: -146.532 flat angles P-C4'-P energy: -94.088 tors. eta vs tors. theta energy: -180.187 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2155.899859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.899859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.376493 (E_RNA) where: Base-Base interactions energy: -1499.767 where: short stacking energy: -609.372 Base-Backbone interact. energy: -4.443 local terms energy: -653.165731 where: bonds (distance) C4'-P energy: -109.210 bonds (distance) P-C4' energy: -132.821 flat angles C4'-P-C4' energy: -139.325 flat angles P-C4'-P energy: -98.974 tors. eta vs tors. theta energy: -172.837 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2096.215837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.215837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.298333 (E_RNA) where: Base-Base interactions energy: -1465.491 where: short stacking energy: -607.073 Base-Backbone interact. energy: -3.164 local terms energy: -629.642497 where: bonds (distance) C4'-P energy: -106.098 bonds (distance) P-C4' energy: -121.010 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -88.374 tors. eta vs tors. theta energy: -178.687 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1976.239629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.239629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.006726 (E_RNA) where: Base-Base interactions energy: -1367.977 where: short stacking energy: -563.440 Base-Backbone interact. energy: -3.109 local terms energy: -607.920578 where: bonds (distance) C4'-P energy: -105.213 bonds (distance) P-C4' energy: -114.795 flat angles C4'-P-C4' energy: -130.929 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -171.540 Dist. restrs. and SS energy: 2.767 (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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1965.041958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.041958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.356420 (E_RNA) where: Base-Base interactions energy: -1361.411 where: short stacking energy: -576.223 Base-Backbone interact. energy: -1.765 local terms energy: -604.180722 where: bonds (distance) C4'-P energy: -104.325 bonds (distance) P-C4' energy: -108.062 flat angles C4'-P-C4' energy: -133.913 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -172.798 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1807.928049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.928049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.770260 (E_RNA) where: Base-Base interactions energy: -1234.077 where: short stacking energy: -525.124 Base-Backbone interact. energy: 0.778 local terms energy: -578.471580 where: bonds (distance) C4'-P energy: -98.243 bonds (distance) P-C4' energy: -111.639 flat angles C4'-P-C4' energy: -128.678 flat angles P-C4'-P energy: -85.363 tors. eta vs tors. theta energy: -154.549 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1824.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.236151 (E_RNA) where: Base-Base interactions energy: -1258.073 where: short stacking energy: -526.548 Base-Backbone interact. energy: -2.422 local terms energy: -566.740938 where: bonds (distance) C4'-P energy: -103.623 bonds (distance) P-C4' energy: -104.264 flat angles C4'-P-C4' energy: -118.388 flat angles P-C4'-P energy: -76.881 tors. eta vs tors. theta energy: -163.584 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1682.918773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.918773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.708451 (E_RNA) where: Base-Base interactions energy: -1180.466 where: short stacking energy: -503.075 Base-Backbone interact. energy: 4.146 local terms energy: -508.388844 where: bonds (distance) C4'-P energy: -94.617 bonds (distance) P-C4' energy: -102.582 flat angles C4'-P-C4' energy: -109.891 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -148.762 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1644.801050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.801050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.770978 (E_RNA) where: Base-Base interactions energy: -1131.756 where: short stacking energy: -472.480 Base-Backbone interact. energy: -1.751 local terms energy: -515.263751 where: bonds (distance) C4'-P energy: -104.015 bonds (distance) P-C4' energy: -94.954 flat angles C4'-P-C4' energy: -101.533 flat angles P-C4'-P energy: -82.373 tors. eta vs tors. theta energy: -132.388 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2294.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.031889 (E_RNA) where: Base-Base interactions energy: -1588.316 where: short stacking energy: -675.584 Base-Backbone interact. energy: -1.795 local terms energy: -705.921331 where: bonds (distance) C4'-P energy: -133.254 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -147.621 flat angles P-C4'-P energy: -99.474 tors. eta vs tors. theta energy: -195.937 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2211.913649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.913649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.253012 (E_RNA) where: Base-Base interactions energy: -1544.490 where: short stacking energy: -640.364 Base-Backbone interact. energy: -2.830 local terms energy: -666.932628 where: bonds (distance) C4'-P energy: -108.041 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -144.349 flat angles P-C4'-P energy: -100.782 tors. eta vs tors. theta energy: -188.717 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2181.554177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.554177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.870595 (E_RNA) where: Base-Base interactions energy: -1511.877 where: short stacking energy: -640.574 Base-Backbone interact. energy: -1.498 local terms energy: -670.495649 where: bonds (distance) C4'-P energy: -112.569 bonds (distance) P-C4' energy: -127.377 flat angles C4'-P-C4' energy: -142.904 flat angles P-C4'-P energy: -90.522 tors. eta vs tors. theta energy: -197.124 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2086.802408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.802408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.338815 (E_RNA) where: Base-Base interactions energy: -1444.806 where: short stacking energy: -610.993 Base-Backbone interact. energy: -6.010 local terms energy: -637.522849 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -123.284 flat angles C4'-P-C4' energy: -120.519 flat angles P-C4'-P energy: -99.747 tors. eta vs tors. theta energy: -184.943 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2008.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.302154 (E_RNA) where: Base-Base interactions energy: -1374.021 where: short stacking energy: -570.988 Base-Backbone interact. energy: -1.898 local terms energy: -635.383142 where: bonds (distance) C4'-P energy: -123.644 bonds (distance) P-C4' energy: -125.109 flat angles C4'-P-C4' energy: -130.319 flat angles P-C4'-P energy: -82.937 tors. eta vs tors. theta energy: -173.375 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1951.862838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.862838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.155946 (E_RNA) where: Base-Base interactions energy: -1346.258 where: short stacking energy: -578.140 Base-Backbone interact. energy: -1.732 local terms energy: -607.165812 where: bonds (distance) C4'-P energy: -96.827 bonds (distance) P-C4' energy: -106.779 flat angles C4'-P-C4' energy: -135.119 flat angles P-C4'-P energy: -92.722 tors. eta vs tors. theta energy: -175.720 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1891.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.037181 (E_RNA) where: Base-Base interactions energy: -1338.269 where: short stacking energy: -552.997 Base-Backbone interact. energy: -1.325 local terms energy: -554.443228 where: bonds (distance) C4'-P energy: -94.324 bonds (distance) P-C4' energy: -97.920 flat angles C4'-P-C4' energy: -118.934 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -159.722 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1818.219321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.085490 (E_RNA) where: Base-Base interactions energy: -1240.903 where: short stacking energy: -502.889 Base-Backbone interact. energy: 0.686 local terms energy: -579.869135 where: bonds (distance) C4'-P energy: -112.482 bonds (distance) P-C4' energy: -106.743 flat angles C4'-P-C4' energy: -129.995 flat angles P-C4'-P energy: -67.033 tors. eta vs tors. theta energy: -163.616 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1705.609130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.609130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.074812 (E_RNA) where: Base-Base interactions energy: -1158.762 where: short stacking energy: -473.266 Base-Backbone interact. energy: 0.721 local terms energy: -550.034422 where: bonds (distance) C4'-P energy: -109.420 bonds (distance) P-C4' energy: -103.488 flat angles C4'-P-C4' energy: -122.766 flat angles P-C4'-P energy: -78.788 tors. eta vs tors. theta energy: -135.572 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: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1667.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.039099 (E_RNA) where: Base-Base interactions energy: -1164.024 where: short stacking energy: -479.440 Base-Backbone interact. energy: -0.054 local terms energy: -505.960931 where: bonds (distance) C4'-P energy: -104.345 bonds (distance) P-C4' energy: -92.151 flat angles C4'-P-C4' energy: -113.378 flat angles P-C4'-P energy: -67.466 tors. eta vs tors. theta energy: -128.621 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2301.555959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.555959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.160068 (E_RNA) where: Base-Base interactions energy: -1582.986 where: short stacking energy: -662.073 Base-Backbone interact. energy: -0.966 local terms energy: -719.208521 where: bonds (distance) C4'-P energy: -131.277 bonds (distance) P-C4' energy: -132.970 flat angles C4'-P-C4' energy: -150.527 flat angles P-C4'-P energy: -105.652 tors. eta vs tors. theta energy: -198.782 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2226.297263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.297263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.548222 (E_RNA) where: Base-Base interactions energy: -1562.020 where: short stacking energy: -648.656 Base-Backbone interact. energy: -5.631 local terms energy: -660.896685 where: bonds (distance) C4'-P energy: -103.873 bonds (distance) P-C4' energy: -119.574 flat angles C4'-P-C4' energy: -146.276 flat angles P-C4'-P energy: -97.037 tors. eta vs tors. theta energy: -194.138 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2184.334307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.334307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.296486 (E_RNA) where: Base-Base interactions energy: -1518.232 where: short stacking energy: -625.643 Base-Backbone interact. energy: -1.205 local terms energy: -665.859378 where: bonds (distance) C4'-P energy: -126.742 bonds (distance) P-C4' energy: -121.958 flat angles C4'-P-C4' energy: -144.108 flat angles P-C4'-P energy: -90.517 tors. eta vs tors. theta energy: -182.534 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: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2088.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.083895 (E_RNA) where: Base-Base interactions energy: -1451.037 where: short stacking energy: -617.158 Base-Backbone interact. energy: -2.217 local terms energy: -637.830072 where: bonds (distance) C4'-P energy: -120.906 bonds (distance) P-C4' energy: -112.310 flat angles C4'-P-C4' energy: -140.663 flat angles P-C4'-P energy: -78.940 tors. eta vs tors. theta energy: -185.012 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2000.163489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.163489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.939413 (E_RNA) where: Base-Base interactions energy: -1381.207 where: short stacking energy: -586.579 Base-Backbone interact. energy: -1.312 local terms energy: -619.420146 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -119.431 flat angles C4'-P-C4' energy: -135.258 flat angles P-C4'-P energy: -81.116 tors. eta vs tors. theta energy: -179.492 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1945.617563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.617563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.353304 (E_RNA) where: Base-Base interactions energy: -1349.398 where: short stacking energy: -570.661 Base-Backbone interact. energy: 0.900 local terms energy: -600.855962 where: bonds (distance) C4'-P energy: -113.124 bonds (distance) P-C4' energy: -107.010 flat angles C4'-P-C4' energy: -136.092 flat angles P-C4'-P energy: -79.026 tors. eta vs tors. theta energy: -165.604 Dist. restrs. and SS energy: 3.736 (S_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: 66 Temperature: 1.200000 Total energy: -1907.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.474030 (E_RNA) where: Base-Base interactions energy: -1331.964 where: short stacking energy: -560.333 Base-Backbone interact. energy: -3.673 local terms energy: -573.837347 where: bonds (distance) C4'-P energy: -92.805 bonds (distance) P-C4' energy: -119.017 flat angles C4'-P-C4' energy: -110.761 flat angles P-C4'-P energy: -87.325 tors. eta vs tors. theta energy: -163.930 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1838.169197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.169197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.605505 (E_RNA) where: Base-Base interactions energy: -1302.216 where: short stacking energy: -542.634 Base-Backbone interact. energy: -0.030 local terms energy: -538.358841 where: bonds (distance) C4'-P energy: -107.696 bonds (distance) P-C4' energy: -81.489 flat angles C4'-P-C4' energy: -113.591 flat angles P-C4'-P energy: -78.507 tors. eta vs tors. theta energy: -157.076 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1730.865155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.865155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.827644 (E_RNA) where: Base-Base interactions energy: -1188.205 where: short stacking energy: -511.890 Base-Backbone interact. energy: -0.941 local terms energy: -544.682004 where: bonds (distance) C4'-P energy: -105.889 bonds (distance) P-C4' energy: -92.719 flat angles C4'-P-C4' energy: -119.878 flat angles P-C4'-P energy: -75.386 tors. eta vs tors. theta energy: -150.810 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1628.178628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.178628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.058746 (E_RNA) where: Base-Base interactions energy: -1124.711 where: short stacking energy: -458.162 Base-Backbone interact. energy: 0.682 local terms energy: -507.030102 where: bonds (distance) C4'-P energy: -105.819 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -114.803 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -131.340 Dist. restrs. and SS energy: 2.880 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2297.002081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.002081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.312500 (E_RNA) where: Base-Base interactions energy: -1588.842 where: short stacking energy: -683.113 Base-Backbone interact. energy: -5.197 local terms energy: -704.273879 where: bonds (distance) C4'-P energy: -121.274 bonds (distance) P-C4' energy: -131.795 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -104.625 tors. eta vs tors. theta energy: -190.779 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: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2204.709963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.709963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.808379 (E_RNA) where: Base-Base interactions energy: -1522.841 where: short stacking energy: -620.031 Base-Backbone interact. energy: -0.840 local terms energy: -683.127218 where: bonds (distance) C4'-P energy: -123.531 bonds (distance) P-C4' energy: -129.749 flat angles C4'-P-C4' energy: -140.417 flat angles P-C4'-P energy: -103.513 tors. eta vs tors. theta energy: -185.917 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2162.924008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.924008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.824973 (E_RNA) where: Base-Base interactions energy: -1517.887 where: short stacking energy: -644.649 Base-Backbone interact. energy: -0.098 local terms energy: -646.839871 where: bonds (distance) C4'-P energy: -118.115 bonds (distance) P-C4' energy: -114.480 flat angles C4'-P-C4' energy: -136.066 flat angles P-C4'-P energy: -92.691 tors. eta vs tors. theta energy: -185.487 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2082.340706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.340706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.270874 (E_RNA) where: Base-Base interactions energy: -1456.077 where: short stacking energy: -631.406 Base-Backbone interact. energy: -2.419 local terms energy: -625.774907 where: bonds (distance) C4'-P energy: -120.579 bonds (distance) P-C4' energy: -93.971 flat angles C4'-P-C4' energy: -134.792 flat angles P-C4'-P energy: -95.974 tors. eta vs tors. theta energy: -180.458 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1960.103465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.103465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.852121 (E_RNA) where: Base-Base interactions energy: -1338.394 where: short stacking energy: -577.824 Base-Backbone interact. energy: -3.521 local terms energy: -619.936303 where: bonds (distance) C4'-P energy: -112.543 bonds (distance) P-C4' energy: -116.195 flat angles C4'-P-C4' energy: -145.364 flat angles P-C4'-P energy: -83.984 tors. eta vs tors. theta energy: -161.850 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1927.534234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.853752 (E_RNA) where: Base-Base interactions energy: -1352.478 where: short stacking energy: -549.935 Base-Backbone interact. energy: -0.238 local terms energy: -576.137617 where: bonds (distance) C4'-P energy: -101.411 bonds (distance) P-C4' energy: -106.731 flat angles C4'-P-C4' energy: -135.254 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -156.264 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1891.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.135632 (E_RNA) where: Base-Base interactions energy: -1309.346 where: short stacking energy: -558.427 Base-Backbone interact. energy: -1.349 local terms energy: -583.441233 where: bonds (distance) C4'-P energy: -93.086 bonds (distance) P-C4' energy: -115.986 flat angles C4'-P-C4' energy: -122.817 flat angles P-C4'-P energy: -97.749 tors. eta vs tors. theta energy: -153.802 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1810.973017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.973017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.684544 (E_RNA) where: Base-Base interactions energy: -1246.915 where: short stacking energy: -523.878 Base-Backbone interact. energy: -2.021 local terms energy: -568.748023 where: bonds (distance) C4'-P energy: -106.616 bonds (distance) P-C4' energy: -101.820 flat angles C4'-P-C4' energy: -116.704 flat angles P-C4'-P energy: -89.782 tors. eta vs tors. theta energy: -153.826 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1690.533710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.533710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.661227 (E_RNA) where: Base-Base interactions energy: -1196.718 where: short stacking energy: -490.536 Base-Backbone interact. energy: -1.000 local terms energy: -496.942989 where: bonds (distance) C4'-P energy: -84.303 bonds (distance) P-C4' energy: -104.790 flat angles C4'-P-C4' energy: -108.922 flat angles P-C4'-P energy: -66.904 tors. eta vs tors. theta energy: -132.024 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1658.356840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.356840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.502820 (E_RNA) where: Base-Base interactions energy: -1159.370 where: short stacking energy: -472.054 Base-Backbone interact. energy: -2.039 local terms energy: -499.093901 where: bonds (distance) C4'-P energy: -98.070 bonds (distance) P-C4' energy: -117.147 flat angles C4'-P-C4' energy: -102.795 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -127.282 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: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2289.784486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.784486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.221209 (E_RNA) where: Base-Base interactions energy: -1601.207 where: short stacking energy: -676.659 Base-Backbone interact. energy: -0.558 local terms energy: -689.456197 where: bonds (distance) C4'-P energy: -126.177 bonds (distance) P-C4' energy: -122.637 flat angles C4'-P-C4' energy: -148.994 flat angles P-C4'-P energy: -100.288 tors. eta vs tors. theta energy: -191.359 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2194.386601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.386601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.710919 (E_RNA) where: Base-Base interactions energy: -1521.427 where: short stacking energy: -629.769 Base-Backbone interact. energy: -1.751 local terms energy: -674.532309 where: bonds (distance) C4'-P energy: -135.701 bonds (distance) P-C4' energy: -114.715 flat angles C4'-P-C4' energy: -137.372 flat angles P-C4'-P energy: -104.442 tors. eta vs tors. theta energy: -182.303 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2156.068832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.068832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.377394 (E_RNA) where: Base-Base interactions energy: -1511.164 where: short stacking energy: -616.172 Base-Backbone interact. energy: -0.229 local terms energy: -646.983973 where: bonds (distance) C4'-P energy: -102.434 bonds (distance) P-C4' energy: -113.204 flat angles C4'-P-C4' energy: -144.197 flat angles P-C4'-P energy: -101.991 tors. eta vs tors. theta energy: -185.158 Dist. restrs. and SS energy: 2.309 (S_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: 68 Temperature: 1.050000 Total energy: -2059.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.330426 (E_RNA) where: Base-Base interactions energy: -1434.526 where: short stacking energy: -590.818 Base-Backbone interact. energy: 1.709 local terms energy: -629.513850 where: bonds (distance) C4'-P energy: -104.634 bonds (distance) P-C4' energy: -115.250 flat angles C4'-P-C4' energy: -140.111 flat angles P-C4'-P energy: -92.427 tors. eta vs tors. theta energy: -177.092 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2037.488759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.488759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.186509 (E_RNA) where: Base-Base interactions energy: -1382.180 where: short stacking energy: -598.939 Base-Backbone interact. energy: -0.390 local terms energy: -658.616466 where: bonds (distance) C4'-P energy: -122.184 bonds (distance) P-C4' energy: -118.133 flat angles C4'-P-C4' energy: -147.118 flat angles P-C4'-P energy: -87.434 tors. eta vs tors. theta energy: -183.748 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1902.709674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.709674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.502772 (E_RNA) where: Base-Base interactions energy: -1314.010 where: short stacking energy: -565.333 Base-Backbone interact. energy: -3.556 local terms energy: -586.936579 where: bonds (distance) C4'-P energy: -96.959 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -126.729 flat angles P-C4'-P energy: -81.244 tors. eta vs tors. theta energy: -166.252 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1892.970634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.970634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.356858 (E_RNA) where: Base-Base interactions energy: -1289.884 where: short stacking energy: -556.230 Base-Backbone interact. energy: -2.814 local terms energy: -604.658921 where: bonds (distance) C4'-P energy: -106.396 bonds (distance) P-C4' energy: -109.828 flat angles C4'-P-C4' energy: -126.789 flat angles P-C4'-P energy: -93.654 tors. eta vs tors. theta energy: -167.993 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1733.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.578053 (E_RNA) where: Base-Base interactions energy: -1187.567 where: short stacking energy: -505.358 Base-Backbone interact. energy: 1.593 local terms energy: -549.603549 where: bonds (distance) C4'-P energy: -120.723 bonds (distance) P-C4' energy: -111.792 flat angles C4'-P-C4' energy: -128.774 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -136.194 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1674.721503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.721503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.340354 (E_RNA) where: Base-Base interactions energy: -1184.407 where: short stacking energy: -505.211 Base-Backbone interact. energy: 1.630 local terms energy: -494.562630 where: bonds (distance) C4'-P energy: -72.134 bonds (distance) P-C4' energy: -92.829 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -77.447 tors. eta vs tors. theta energy: -142.744 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1614.819784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.819784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.931388 (E_RNA) where: Base-Base interactions energy: -1150.646 where: short stacking energy: -457.927 Base-Backbone interact. energy: -1.267 local terms energy: -464.018492 where: bonds (distance) C4'-P energy: -92.970 bonds (distance) P-C4' energy: -78.215 flat angles C4'-P-C4' energy: -109.697 flat angles P-C4'-P energy: -65.310 tors. eta vs tors. theta energy: -117.826 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2302.312273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.759589 (E_RNA) where: Base-Base interactions energy: -1597.383 where: short stacking energy: -675.676 Base-Backbone interact. energy: -4.520 local terms energy: -702.856662 where: bonds (distance) C4'-P energy: -130.404 bonds (distance) P-C4' energy: -127.215 flat angles C4'-P-C4' energy: -148.071 flat angles P-C4'-P energy: -103.884 tors. eta vs tors. theta energy: -193.283 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2229.760372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.760372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.192171 (E_RNA) where: Base-Base interactions energy: -1544.802 where: short stacking energy: -641.043 Base-Backbone interact. energy: -3.760 local terms energy: -682.630782 where: bonds (distance) C4'-P energy: -129.009 bonds (distance) P-C4' energy: -129.623 flat angles C4'-P-C4' energy: -130.135 flat angles P-C4'-P energy: -100.706 tors. eta vs tors. theta energy: -193.157 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: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2156.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.002378 (E_RNA) where: Base-Base interactions energy: -1509.811 where: short stacking energy: -638.161 Base-Backbone interact. energy: -2.814 local terms energy: -646.377206 where: bonds (distance) C4'-P energy: -112.242 bonds (distance) P-C4' energy: -122.305 flat angles C4'-P-C4' energy: -135.789 flat angles P-C4'-P energy: -93.185 tors. eta vs tors. theta energy: -182.857 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2084.619285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.619285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.746566 (E_RNA) where: Base-Base interactions energy: -1437.246 where: short stacking energy: -595.792 Base-Backbone interact. energy: 1.165 local terms energy: -649.665195 where: bonds (distance) C4'-P energy: -117.641 bonds (distance) P-C4' energy: -128.289 flat angles C4'-P-C4' energy: -135.451 flat angles P-C4'-P energy: -76.689 tors. eta vs tors. theta energy: -191.595 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1999.576098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.576098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.466114 (E_RNA) where: Base-Base interactions energy: -1391.529 where: short stacking energy: -602.275 Base-Backbone interact. energy: -2.435 local terms energy: -608.502498 where: bonds (distance) C4'-P energy: -98.038 bonds (distance) P-C4' energy: -113.616 flat angles C4'-P-C4' energy: -143.655 flat angles P-C4'-P energy: -73.967 tors. eta vs tors. theta energy: -179.226 Dist. restrs. and SS energy: 2.890 (S_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: 69 Temperature: 1.150000 Total energy: -1931.581804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.581804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.360536 (E_RNA) where: Base-Base interactions energy: -1320.742 where: short stacking energy: -577.838 Base-Backbone interact. energy: -3.288 local terms energy: -610.330711 where: bonds (distance) C4'-P energy: -132.109 bonds (distance) P-C4' energy: -98.278 flat angles C4'-P-C4' energy: -115.037 flat angles P-C4'-P energy: -82.898 tors. eta vs tors. theta energy: -182.009 Dist. restrs. and SS energy: 2.779 (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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1875.433551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.433551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.480957 (E_RNA) where: Base-Base interactions energy: -1301.550 where: short stacking energy: -543.323 Base-Backbone interact. energy: -0.587 local terms energy: -575.344625 where: bonds (distance) C4'-P energy: -101.797 bonds (distance) P-C4' energy: -104.036 flat angles C4'-P-C4' energy: -142.664 flat angles P-C4'-P energy: -65.055 tors. eta vs tors. theta energy: -161.792 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1761.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.353566 (E_RNA) where: Base-Base interactions energy: -1202.456 where: short stacking energy: -501.080 Base-Backbone interact. energy: -2.758 local terms energy: -558.139339 where: bonds (distance) C4'-P energy: -111.554 bonds (distance) P-C4' energy: -100.765 flat angles C4'-P-C4' energy: -127.751 flat angles P-C4'-P energy: -81.792 tors. eta vs tors. theta energy: -136.278 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: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1730.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.930392 (E_RNA) where: Base-Base interactions energy: -1209.114 where: short stacking energy: -505.652 Base-Backbone interact. energy: -3.277 local terms energy: -519.539974 where: bonds (distance) C4'-P energy: -97.470 bonds (distance) P-C4' energy: -92.721 flat angles C4'-P-C4' energy: -108.346 flat angles P-C4'-P energy: -87.089 tors. eta vs tors. theta energy: -133.915 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1617.618784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.618784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.900443 (E_RNA) where: Base-Base interactions energy: -1143.731 where: short stacking energy: -464.948 Base-Backbone interact. energy: 0.295 local terms energy: -476.464966 where: bonds (distance) C4'-P energy: -91.335 bonds (distance) P-C4' energy: -98.029 flat angles C4'-P-C4' energy: -110.286 flat angles P-C4'-P energy: -67.083 tors. eta vs tors. theta energy: -109.733 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2285.214060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.214060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.253671 (E_RNA) where: Base-Base interactions energy: -1588.737 where: short stacking energy: -662.948 Base-Backbone interact. energy: -4.955 local terms energy: -693.561087 where: bonds (distance) C4'-P energy: -121.173 bonds (distance) P-C4' energy: -126.732 flat angles C4'-P-C4' energy: -147.240 flat angles P-C4'-P energy: -99.457 tors. eta vs tors. theta energy: -198.959 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2252.330418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.330418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.899206 (E_RNA) where: Base-Base interactions energy: -1573.594 where: short stacking energy: -648.384 Base-Backbone interact. energy: -4.971 local terms energy: -676.333335 where: bonds (distance) C4'-P energy: -123.650 bonds (distance) P-C4' energy: -123.440 flat angles C4'-P-C4' energy: -140.716 flat angles P-C4'-P energy: -97.336 tors. eta vs tors. theta energy: -191.192 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2156.796795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.796795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.876748 (E_RNA) where: Base-Base interactions energy: -1515.473 where: short stacking energy: -636.348 Base-Backbone interact. energy: -4.466 local terms energy: -639.937969 where: bonds (distance) C4'-P energy: -98.161 bonds (distance) P-C4' energy: -110.851 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -95.380 tors. eta vs tors. theta energy: -193.842 Dist. restrs. and SS energy: 3.080 (S_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: 70 Temperature: 1.050000 Total energy: -2087.753406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.753406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.853983 (E_RNA) where: Base-Base interactions energy: -1439.902 where: short stacking energy: -612.168 Base-Backbone interact. energy: -1.195 local terms energy: -647.756237 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -119.972 flat angles C4'-P-C4' energy: -142.320 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -184.459 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1995.789006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.789006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.757388 (E_RNA) where: Base-Base interactions energy: -1370.970 where: short stacking energy: -592.192 Base-Backbone interact. energy: -1.176 local terms energy: -625.611124 where: bonds (distance) C4'-P energy: -117.318 bonds (distance) P-C4' energy: -121.256 flat angles C4'-P-C4' energy: -136.355 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -175.079 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1920.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.183794 (E_RNA) where: Base-Base interactions energy: -1338.412 where: short stacking energy: -581.635 Base-Backbone interact. energy: -1.254 local terms energy: -584.518071 where: bonds (distance) C4'-P energy: -86.027 bonds (distance) P-C4' energy: -114.465 flat angles C4'-P-C4' energy: -127.576 flat angles P-C4'-P energy: -76.806 tors. eta vs tors. theta energy: -179.644 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1892.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.157793 (E_RNA) where: Base-Base interactions energy: -1306.717 where: short stacking energy: -550.725 Base-Backbone interact. energy: -5.569 local terms energy: -581.871760 where: bonds (distance) C4'-P energy: -98.065 bonds (distance) P-C4' energy: -110.911 flat angles C4'-P-C4' energy: -139.001 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -155.837 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1733.601995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.601995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.991995 (E_RNA) where: Base-Base interactions energy: -1173.295 where: short stacking energy: -511.131 Base-Backbone interact. energy: -0.749 local terms energy: -561.947762 where: bonds (distance) C4'-P energy: -97.562 bonds (distance) P-C4' energy: -119.607 flat angles C4'-P-C4' energy: -127.796 flat angles P-C4'-P energy: -77.962 tors. eta vs tors. theta energy: -139.021 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: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1750.032456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.032456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.192946 (E_RNA) where: Base-Base interactions energy: -1204.273 where: short stacking energy: -509.355 Base-Backbone interact. energy: -0.793 local terms energy: -547.127346 where: bonds (distance) C4'-P energy: -90.626 bonds (distance) P-C4' energy: -118.979 flat angles C4'-P-C4' energy: -131.080 flat angles P-C4'-P energy: -64.151 tors. eta vs tors. theta energy: -142.292 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1622.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.965903 (E_RNA) where: Base-Base interactions energy: -1115.234 where: short stacking energy: -456.823 Base-Backbone interact. energy: -0.398 local terms energy: -513.334034 where: bonds (distance) C4'-P energy: -81.618 bonds (distance) P-C4' energy: -105.782 flat angles C4'-P-C4' energy: -127.060 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -140.027 Dist. restrs. and SS energy: 6.143 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2286.837853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.837853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.765397 (E_RNA) where: Base-Base interactions energy: -1598.546 where: short stacking energy: -664.775 Base-Backbone interact. energy: -1.597 local terms energy: -687.621886 where: bonds (distance) C4'-P energy: -125.101 bonds (distance) P-C4' energy: -130.759 flat angles C4'-P-C4' energy: -142.968 flat angles P-C4'-P energy: -108.280 tors. eta vs tors. theta energy: -180.514 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2232.803117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.803117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.669368 (E_RNA) where: Base-Base interactions energy: -1568.909 where: short stacking energy: -631.511 Base-Backbone interact. energy: -3.090 local terms energy: -662.670888 where: bonds (distance) C4'-P energy: -115.630 bonds (distance) P-C4' energy: -114.012 flat angles C4'-P-C4' energy: -142.749 flat angles P-C4'-P energy: -98.129 tors. eta vs tors. theta energy: -192.150 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2175.493903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.493903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.055916 (E_RNA) where: Base-Base interactions energy: -1517.011 where: short stacking energy: -634.045 Base-Backbone interact. energy: -3.942 local terms energy: -657.103097 where: bonds (distance) C4'-P energy: -119.094 bonds (distance) P-C4' energy: -117.675 flat angles C4'-P-C4' energy: -142.321 flat angles P-C4'-P energy: -83.131 tors. eta vs tors. theta energy: -194.881 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2102.303774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.303774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.640576 (E_RNA) where: Base-Base interactions energy: -1434.771 where: short stacking energy: -606.701 Base-Backbone interact. energy: -2.564 local terms energy: -667.305808 where: bonds (distance) C4'-P energy: -118.585 bonds (distance) P-C4' energy: -135.199 flat angles C4'-P-C4' energy: -136.199 flat angles P-C4'-P energy: -97.151 tors. eta vs tors. theta energy: -180.172 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1993.897303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.897303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.868685 (E_RNA) where: Base-Base interactions energy: -1366.415 where: short stacking energy: -572.421 Base-Backbone interact. energy: 2.084 local terms energy: -633.537399 where: bonds (distance) C4'-P energy: -98.435 bonds (distance) P-C4' energy: -119.880 flat angles C4'-P-C4' energy: -135.317 flat angles P-C4'-P energy: -95.283 tors. eta vs tors. theta energy: -184.623 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1954.461867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.461867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.006777 (E_RNA) where: Base-Base interactions energy: -1373.462 where: short stacking energy: -576.461 Base-Backbone interact. energy: -3.020 local terms energy: -580.524940 where: bonds (distance) C4'-P energy: -97.718 bonds (distance) P-C4' energy: -108.352 flat angles C4'-P-C4' energy: -115.005 flat angles P-C4'-P energy: -83.953 tors. eta vs tors. theta energy: -175.497 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1871.755818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.755818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.938876 (E_RNA) where: Base-Base interactions energy: -1301.166 where: short stacking energy: -525.387 Base-Backbone interact. energy: -5.736 local terms energy: -567.036505 where: bonds (distance) C4'-P energy: -103.291 bonds (distance) P-C4' energy: -116.996 flat angles C4'-P-C4' energy: -122.943 flat angles P-C4'-P energy: -78.739 tors. eta vs tors. theta energy: -145.067 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1737.269735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.269735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.658952 (E_RNA) where: Base-Base interactions energy: -1179.447 where: short stacking energy: -507.450 Base-Backbone interact. energy: 2.480 local terms energy: -562.691596 where: bonds (distance) C4'-P energy: -125.551 bonds (distance) P-C4' energy: -100.254 flat angles C4'-P-C4' energy: -116.970 flat angles P-C4'-P energy: -73.383 tors. eta vs tors. theta energy: -146.534 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1663.285332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.285332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.494229 (E_RNA) where: Base-Base interactions energy: -1169.390 where: short stacking energy: -478.598 Base-Backbone interact. energy: -1.017 local terms energy: -496.086958 where: bonds (distance) C4'-P energy: -86.119 bonds (distance) P-C4' energy: -78.183 flat angles C4'-P-C4' energy: -115.795 flat angles P-C4'-P energy: -72.957 tors. eta vs tors. theta energy: -143.033 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1642.445131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.445131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.280365 (E_RNA) where: Base-Base interactions energy: -1142.869 where: short stacking energy: -470.898 Base-Backbone interact. energy: -2.217 local terms energy: -505.194068 where: bonds (distance) C4'-P energy: -106.049 bonds (distance) P-C4' energy: -88.827 flat angles C4'-P-C4' energy: -111.207 flat angles P-C4'-P energy: -60.753 tors. eta vs tors. theta energy: -138.358 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2281.553615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.553615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.035873 (E_RNA) where: Base-Base interactions energy: -1565.375 where: short stacking energy: -647.414 Base-Backbone interact. energy: -0.815 local terms energy: -717.845633 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -129.311 flat angles C4'-P-C4' energy: -151.868 flat angles P-C4'-P energy: -111.490 tors. eta vs tors. theta energy: -190.767 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2252.748992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.748992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.625761 (E_RNA) where: Base-Base interactions energy: -1574.170 where: short stacking energy: -650.680 Base-Backbone interact. energy: -0.995 local terms energy: -679.460691 where: bonds (distance) C4'-P energy: -124.645 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -154.500 flat angles P-C4'-P energy: -89.411 tors. eta vs tors. theta energy: -191.922 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: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2163.486272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.486272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.813529 (E_RNA) where: Base-Base interactions energy: -1503.635 where: short stacking energy: -627.711 Base-Backbone interact. energy: -2.985 local terms energy: -660.193902 where: bonds (distance) C4'-P energy: -115.017 bonds (distance) P-C4' energy: -112.837 flat angles C4'-P-C4' energy: -142.501 flat angles P-C4'-P energy: -95.354 tors. eta vs tors. theta energy: -194.485 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2129.375295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.375295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.742175 (E_RNA) where: Base-Base interactions energy: -1493.554 where: short stacking energy: -631.596 Base-Backbone interact. energy: -4.203 local terms energy: -633.985667 where: bonds (distance) C4'-P energy: -103.694 bonds (distance) P-C4' energy: -106.729 flat angles C4'-P-C4' energy: -144.521 flat angles P-C4'-P energy: -89.970 tors. eta vs tors. theta energy: -189.071 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2002.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.891392 (E_RNA) where: Base-Base interactions energy: -1367.368 where: short stacking energy: -609.710 Base-Backbone interact. energy: -4.670 local terms energy: -632.853011 where: bonds (distance) C4'-P energy: -100.647 bonds (distance) P-C4' energy: -114.941 flat angles C4'-P-C4' energy: -129.869 flat angles P-C4'-P energy: -94.991 tors. eta vs tors. theta energy: -192.405 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1950.499159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.543814 (E_RNA) where: Base-Base interactions energy: -1335.137 where: short stacking energy: -550.525 Base-Backbone interact. energy: 0.486 local terms energy: -617.893156 where: bonds (distance) C4'-P energy: -111.953 bonds (distance) P-C4' energy: -125.032 flat angles C4'-P-C4' energy: -142.824 flat angles P-C4'-P energy: -72.839 tors. eta vs tors. theta energy: -165.245 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1851.233503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.233503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.732367 (E_RNA) where: Base-Base interactions energy: -1265.578 where: short stacking energy: -534.501 Base-Backbone interact. energy: -0.807 local terms energy: -588.347432 where: bonds (distance) C4'-P energy: -109.475 bonds (distance) P-C4' energy: -104.597 flat angles C4'-P-C4' energy: -141.488 flat angles P-C4'-P energy: -68.072 tors. eta vs tors. theta energy: -164.716 Dist. restrs. and SS energy: 3.499 (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: 72 Temperature: 1.250000 Total energy: -1733.223798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.223798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.194041 (E_RNA) where: Base-Base interactions energy: -1228.029 where: short stacking energy: -504.854 Base-Backbone interact. energy: -2.860 local terms energy: -504.305347 where: bonds (distance) C4'-P energy: -102.428 bonds (distance) P-C4' energy: -87.200 flat angles C4'-P-C4' energy: -123.142 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -134.151 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1661.786465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.786465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.428001 (E_RNA) where: Base-Base interactions energy: -1143.007 where: short stacking energy: -466.509 Base-Backbone interact. energy: -0.265 local terms energy: -522.156858 where: bonds (distance) C4'-P energy: -103.108 bonds (distance) P-C4' energy: -106.689 flat angles C4'-P-C4' energy: -108.043 flat angles P-C4'-P energy: -72.387 tors. eta vs tors. theta energy: -131.930 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1634.925306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.961531 (E_RNA) where: Base-Base interactions energy: -1146.091 where: short stacking energy: -477.279 Base-Backbone interact. energy: -0.285 local terms energy: -491.586113 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -111.786 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -125.691 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2304.985902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.985902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.752562 (E_RNA) where: Base-Base interactions energy: -1583.895 where: short stacking energy: -662.575 Base-Backbone interact. energy: -1.310 local terms energy: -721.547631 where: bonds (distance) C4'-P energy: -128.024 bonds (distance) P-C4' energy: -137.977 flat angles C4'-P-C4' energy: -147.792 flat angles P-C4'-P energy: -110.331 tors. eta vs tors. theta energy: -197.425 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2247.571801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.241645 (E_RNA) where: Base-Base interactions energy: -1597.370 where: short stacking energy: -658.929 Base-Backbone interact. energy: -2.954 local terms energy: -648.917823 where: bonds (distance) C4'-P energy: -110.346 bonds (distance) P-C4' energy: -123.323 flat angles C4'-P-C4' energy: -144.960 flat angles P-C4'-P energy: -78.726 tors. eta vs tors. theta energy: -191.562 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: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2166.243184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.243184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.096693 (E_RNA) where: Base-Base interactions energy: -1489.231 where: short stacking energy: -660.736 Base-Backbone interact. energy: -3.977 local terms energy: -675.889331 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -111.401 flat angles C4'-P-C4' energy: -136.904 flat angles P-C4'-P energy: -110.148 tors. eta vs tors. theta energy: -196.570 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2138.819365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.819365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.163272 (E_RNA) where: Base-Base interactions energy: -1493.554 where: short stacking energy: -624.477 Base-Backbone interact. energy: -3.728 local terms energy: -643.881935 where: bonds (distance) C4'-P energy: -114.787 bonds (distance) P-C4' energy: -108.472 flat angles C4'-P-C4' energy: -137.634 flat angles P-C4'-P energy: -89.048 tors. eta vs tors. theta energy: -193.942 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1989.603362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.466488 (E_RNA) where: Base-Base interactions energy: -1391.157 where: short stacking energy: -578.025 Base-Backbone interact. energy: -2.970 local terms energy: -597.339386 where: bonds (distance) C4'-P energy: -86.044 bonds (distance) P-C4' energy: -119.657 flat angles C4'-P-C4' energy: -150.366 flat angles P-C4'-P energy: -72.495 tors. eta vs tors. theta energy: -168.778 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1944.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.662404 (E_RNA) where: Base-Base interactions energy: -1325.521 where: short stacking energy: -573.027 Base-Backbone interact. energy: -3.635 local terms energy: -618.506772 where: bonds (distance) C4'-P energy: -119.952 bonds (distance) P-C4' energy: -114.003 flat angles C4'-P-C4' energy: -134.842 flat angles P-C4'-P energy: -85.025 tors. eta vs tors. theta energy: -164.685 Dist. restrs. and SS energy: 2.701 (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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1840.484612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.484612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.280096 (E_RNA) where: Base-Base interactions energy: -1286.083 where: short stacking energy: -541.347 Base-Backbone interact. energy: -1.778 local terms energy: -554.418898 where: bonds (distance) C4'-P energy: -119.851 bonds (distance) P-C4' energy: -80.304 flat angles C4'-P-C4' energy: -118.746 flat angles P-C4'-P energy: -76.243 tors. eta vs tors. theta energy: -159.275 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1715.424081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.424081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.774236 (E_RNA) where: Base-Base interactions energy: -1203.779 where: short stacking energy: -476.021 Base-Backbone interact. energy: -2.631 local terms energy: -511.364846 where: bonds (distance) C4'-P energy: -94.662 bonds (distance) P-C4' energy: -93.374 flat angles C4'-P-C4' energy: -101.661 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -129.212 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1667.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.598751 (E_RNA) where: Base-Base interactions energy: -1172.371 where: short stacking energy: -487.005 Base-Backbone interact. energy: -2.205 local terms energy: -498.023217 where: bonds (distance) C4'-P energy: -84.200 bonds (distance) P-C4' energy: -98.584 flat angles C4'-P-C4' energy: -106.776 flat angles P-C4'-P energy: -74.304 tors. eta vs tors. theta energy: -134.159 Dist. restrs. and SS energy: 5.203 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1697.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.819850 (E_RNA) where: Base-Base interactions energy: -1164.810 where: short stacking energy: -474.139 Base-Backbone interact. energy: -2.764 local terms energy: -532.246226 where: bonds (distance) C4'-P energy: -120.504 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -111.022 flat angles P-C4'-P energy: -80.904 tors. eta vs tors. theta energy: -130.893 Dist. restrs. and SS energy: 2.141 (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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2294.884807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.884807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.965225 (E_RNA) where: Base-Base interactions energy: -1596.974 where: short stacking energy: -661.728 Base-Backbone interact. energy: -2.676 local terms energy: -697.315648 where: bonds (distance) C4'-P energy: -127.506 bonds (distance) P-C4' energy: -120.200 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -109.236 tors. eta vs tors. theta energy: -191.394 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2221.472512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.472512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.079066 (E_RNA) where: Base-Base interactions energy: -1558.756 where: short stacking energy: -629.054 Base-Backbone interact. energy: -5.364 local terms energy: -659.959233 where: bonds (distance) C4'-P energy: -121.007 bonds (distance) P-C4' energy: -122.204 flat angles C4'-P-C4' energy: -139.642 flat angles P-C4'-P energy: -94.858 tors. eta vs tors. theta energy: -182.248 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2198.807064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.807064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.678425 (E_RNA) where: Base-Base interactions energy: -1528.191 where: short stacking energy: -645.463 Base-Backbone interact. energy: -1.615 local terms energy: -670.872377 where: bonds (distance) C4'-P energy: -115.291 bonds (distance) P-C4' energy: -131.977 flat angles C4'-P-C4' energy: -136.866 flat angles P-C4'-P energy: -87.586 tors. eta vs tors. theta energy: -199.153 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: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2139.834486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.834486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.080956 (E_RNA) where: Base-Base interactions energy: -1498.918 where: short stacking energy: -639.509 Base-Backbone interact. energy: -4.882 local terms energy: -637.281601 where: bonds (distance) C4'-P energy: -100.827 bonds (distance) P-C4' energy: -120.347 flat angles C4'-P-C4' energy: -131.632 flat angles P-C4'-P energy: -85.614 tors. eta vs tors. theta energy: -198.863 Dist. restrs. and SS energy: 1.246 (S_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: 74 Temperature: 1.100000 Total energy: -1975.246842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.246842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.669037 (E_RNA) where: Base-Base interactions energy: -1350.693 where: short stacking energy: -573.109 Base-Backbone interact. energy: -4.027 local terms energy: -622.949039 where: bonds (distance) C4'-P energy: -111.195 bonds (distance) P-C4' energy: -101.191 flat angles C4'-P-C4' energy: -142.736 flat angles P-C4'-P energy: -93.612 tors. eta vs tors. theta energy: -174.215 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1971.382024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.382024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.138851 (E_RNA) where: Base-Base interactions energy: -1350.872 where: short stacking energy: -578.783 Base-Backbone interact. energy: -0.588 local terms energy: -623.678763 where: bonds (distance) C4'-P energy: -104.995 bonds (distance) P-C4' energy: -117.005 flat angles C4'-P-C4' energy: -135.563 flat angles P-C4'-P energy: -92.266 tors. eta vs tors. theta energy: -173.851 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1833.649763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.649763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.660566 (E_RNA) where: Base-Base interactions energy: -1282.960 where: short stacking energy: -546.354 Base-Backbone interact. energy: -3.488 local terms energy: -550.212733 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -94.589 flat angles C4'-P-C4' energy: -127.845 flat angles P-C4'-P energy: -76.619 tors. eta vs tors. theta energy: -161.592 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. 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: -1718.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.760571 (E_RNA) where: Base-Base interactions energy: -1192.957 where: short stacking energy: -506.776 Base-Backbone interact. energy: 0.023 local terms energy: -527.826106 where: bonds (distance) C4'-P energy: -93.813 bonds (distance) P-C4' energy: -109.299 flat angles C4'-P-C4' energy: -126.635 flat angles P-C4'-P energy: -58.810 tors. eta vs tors. theta energy: -139.270 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1729.295580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.295580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.103846 (E_RNA) where: Base-Base interactions energy: -1179.014 where: short stacking energy: -492.145 Base-Backbone interact. energy: -2.075 local terms energy: -553.015370 where: bonds (distance) C4'-P energy: -110.732 bonds (distance) P-C4' energy: -99.861 flat angles C4'-P-C4' energy: -123.248 flat angles P-C4'-P energy: -74.177 tors. eta vs tors. theta energy: -144.998 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1644.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.316678 (E_RNA) where: Base-Base interactions energy: -1118.902 where: short stacking energy: -481.563 Base-Backbone interact. energy: 0.236 local terms energy: -531.651047 where: bonds (distance) C4'-P energy: -106.763 bonds (distance) P-C4' energy: -104.744 flat angles C4'-P-C4' energy: -111.880 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -137.784 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2289.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.658528 (E_RNA) where: Base-Base interactions energy: -1606.790 where: short stacking energy: -671.335 Base-Backbone interact. energy: -0.966 local terms energy: -682.902366 where: bonds (distance) C4'-P energy: -120.194 bonds (distance) P-C4' energy: -122.779 flat angles C4'-P-C4' energy: -151.014 flat angles P-C4'-P energy: -94.539 tors. eta vs tors. theta energy: -194.377 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2219.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.562730 (E_RNA) where: Base-Base interactions energy: -1567.446 where: short stacking energy: -637.793 Base-Backbone interact. energy: -3.428 local terms energy: -649.688330 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -115.454 flat angles C4'-P-C4' energy: -139.462 flat angles P-C4'-P energy: -89.423 tors. eta vs tors. theta energy: -188.838 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2219.680746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.680746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.346704 (E_RNA) where: Base-Base interactions energy: -1519.498 where: short stacking energy: -631.709 Base-Backbone interact. energy: -3.228 local terms energy: -698.620210 where: bonds (distance) C4'-P energy: -115.477 bonds (distance) P-C4' energy: -130.702 flat angles C4'-P-C4' energy: -157.898 flat angles P-C4'-P energy: -101.466 tors. eta vs tors. theta energy: -193.078 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2124.705413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.705413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.177289 (E_RNA) where: Base-Base interactions energy: -1514.067 where: short stacking energy: -614.566 Base-Backbone interact. energy: -4.785 local terms energy: -607.325776 where: bonds (distance) C4'-P energy: -111.969 bonds (distance) P-C4' energy: -108.103 flat angles C4'-P-C4' energy: -127.268 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -178.317 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1999.704886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.704886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.874501 (E_RNA) where: Base-Base interactions energy: -1345.053 where: short stacking energy: -577.385 Base-Backbone interact. energy: -5.151 local terms energy: -651.670951 where: bonds (distance) C4'-P energy: -133.293 bonds (distance) P-C4' energy: -116.291 flat angles C4'-P-C4' energy: -135.142 flat angles P-C4'-P energy: -86.355 tors. eta vs tors. theta energy: -180.590 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1936.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.405725 (E_RNA) where: Base-Base interactions energy: -1336.458 where: short stacking energy: -564.115 Base-Backbone interact. energy: -3.595 local terms energy: -599.352779 where: bonds (distance) C4'-P energy: -100.010 bonds (distance) P-C4' energy: -113.301 flat angles C4'-P-C4' energy: -134.685 flat angles P-C4'-P energy: -86.295 tors. eta vs tors. theta energy: -165.061 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1830.239151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.239151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.231974 (E_RNA) where: Base-Base interactions energy: -1238.465 where: short stacking energy: -526.129 Base-Backbone interact. energy: 0.927 local terms energy: -594.694112 where: bonds (distance) C4'-P energy: -107.452 bonds (distance) P-C4' energy: -116.971 flat angles C4'-P-C4' energy: -122.165 flat angles P-C4'-P energy: -95.651 tors. eta vs tors. theta energy: -152.455 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1730.721429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.721429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.281247 (E_RNA) where: Base-Base interactions energy: -1196.041 where: short stacking energy: -489.795 Base-Backbone interact. energy: -2.066 local terms energy: -535.173903 where: bonds (distance) C4'-P energy: -105.441 bonds (distance) P-C4' energy: -105.986 flat angles C4'-P-C4' energy: -127.733 flat angles P-C4'-P energy: -67.423 tors. eta vs tors. theta energy: -128.591 Dist. restrs. and SS energy: 2.560 (S_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: 75 Temperature: 1.300000 Total energy: -1694.884944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.884944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.163770 (E_RNA) where: Base-Base interactions energy: -1196.474 where: short stacking energy: -521.991 Base-Backbone interact. energy: -1.748 local terms energy: -499.941269 where: bonds (distance) C4'-P energy: -92.715 bonds (distance) P-C4' energy: -84.910 flat angles C4'-P-C4' energy: -115.867 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -144.684 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1633.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.315427 (E_RNA) where: Base-Base interactions energy: -1135.023 where: short stacking energy: -451.832 Base-Backbone interact. energy: 2.188 local terms energy: -504.480149 where: bonds (distance) C4'-P energy: -97.140 bonds (distance) P-C4' energy: -98.392 flat angles C4'-P-C4' energy: -113.205 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -135.582 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2275.789468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.789468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.986303 (E_RNA) where: Base-Base interactions energy: -1591.859 where: short stacking energy: -656.894 Base-Backbone interact. energy: -1.885 local terms energy: -683.241879 where: bonds (distance) C4'-P energy: -117.677 bonds (distance) P-C4' energy: -127.618 flat angles C4'-P-C4' energy: -143.572 flat angles P-C4'-P energy: -103.984 tors. eta vs tors. theta energy: -190.390 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2228.066063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.066063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.499888 (E_RNA) where: Base-Base interactions energy: -1565.899 where: short stacking energy: -646.524 Base-Backbone interact. energy: -3.712 local terms energy: -660.888643 where: bonds (distance) C4'-P energy: -120.592 bonds (distance) P-C4' energy: -121.120 flat angles C4'-P-C4' energy: -146.459 flat angles P-C4'-P energy: -90.549 tors. eta vs tors. theta energy: -182.168 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2187.017450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.017450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.690575 (E_RNA) where: Base-Base interactions energy: -1533.539 where: short stacking energy: -625.196 Base-Backbone interact. energy: 0.630 local terms energy: -656.781911 where: bonds (distance) C4'-P energy: -112.405 bonds (distance) P-C4' energy: -112.847 flat angles C4'-P-C4' energy: -144.091 flat angles P-C4'-P energy: -96.439 tors. eta vs tors. theta energy: -191.000 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2163.764946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.764946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.696065 (E_RNA) where: Base-Base interactions energy: -1495.724 where: short stacking energy: -620.669 Base-Backbone interact. energy: -6.268 local terms energy: -662.704145 where: bonds (distance) C4'-P energy: -126.293 bonds (distance) P-C4' energy: -107.584 flat angles C4'-P-C4' energy: -135.967 flat angles P-C4'-P energy: -95.423 tors. eta vs tors. theta energy: -197.436 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1994.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.722894 (E_RNA) where: Base-Base interactions energy: -1380.887 where: short stacking energy: -592.570 Base-Backbone interact. energy: -1.950 local terms energy: -612.886097 where: bonds (distance) C4'-P energy: -117.096 bonds (distance) P-C4' energy: -105.204 flat angles C4'-P-C4' energy: -136.292 flat angles P-C4'-P energy: -81.229 tors. eta vs tors. theta energy: -173.065 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1924.985315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.985315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.131864 (E_RNA) where: Base-Base interactions energy: -1316.147 where: short stacking energy: -548.277 Base-Backbone interact. energy: 2.294 local terms energy: -614.278812 where: bonds (distance) C4'-P energy: -101.775 bonds (distance) P-C4' energy: -118.002 flat angles C4'-P-C4' energy: -136.634 flat angles P-C4'-P energy: -88.402 tors. eta vs tors. theta energy: -169.466 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1811.060948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.060948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.565954 (E_RNA) where: Base-Base interactions energy: -1282.011 where: short stacking energy: -529.856 Base-Backbone interact. energy: -2.896 local terms energy: -530.658932 where: bonds (distance) C4'-P energy: -92.898 bonds (distance) P-C4' energy: -103.876 flat angles C4'-P-C4' energy: -111.983 flat angles P-C4'-P energy: -73.710 tors. eta vs tors. theta energy: -148.192 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1725.385136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.385136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.177150 (E_RNA) where: Base-Base interactions energy: -1198.309 where: short stacking energy: -484.407 Base-Backbone interact. energy: -0.042 local terms energy: -530.826289 where: bonds (distance) C4'-P energy: -104.663 bonds (distance) P-C4' energy: -99.408 flat angles C4'-P-C4' energy: -104.629 flat angles P-C4'-P energy: -66.605 tors. eta vs tors. theta energy: -155.522 Dist. restrs. and SS energy: 3.792 (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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1740.878343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.878343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.190886 (E_RNA) where: Base-Base interactions energy: -1193.649 where: short stacking energy: -511.714 Base-Backbone interact. energy: -3.117 local terms energy: -548.424718 where: bonds (distance) C4'-P energy: -119.758 bonds (distance) P-C4' energy: -103.276 flat angles C4'-P-C4' energy: -113.699 flat angles P-C4'-P energy: -73.620 tors. eta vs tors. theta energy: -138.072 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1660.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.279784 (E_RNA) where: Base-Base interactions energy: -1143.498 where: short stacking energy: -475.676 Base-Backbone interact. energy: -1.102 local terms energy: -522.680152 where: bonds (distance) C4'-P energy: -98.428 bonds (distance) P-C4' energy: -104.313 flat angles C4'-P-C4' energy: -112.609 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -148.703 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2290.403783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.403783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.834526 (E_RNA) where: Base-Base interactions energy: -1605.618 where: short stacking energy: -660.831 Base-Backbone interact. energy: -2.600 local terms energy: -683.616850 where: bonds (distance) C4'-P energy: -115.893 bonds (distance) P-C4' energy: -135.603 flat angles C4'-P-C4' energy: -137.584 flat angles P-C4'-P energy: -98.351 tors. eta vs tors. theta energy: -196.187 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. 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: -2218.992783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.992783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.929691 (E_RNA) where: Base-Base interactions energy: -1553.531 where: short stacking energy: -641.977 Base-Backbone interact. energy: -1.880 local terms energy: -666.518451 where: bonds (distance) C4'-P energy: -123.604 bonds (distance) P-C4' energy: -134.936 flat angles C4'-P-C4' energy: -147.587 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -177.543 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2199.719420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.719420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.069684 (E_RNA) where: Base-Base interactions energy: -1531.560 where: short stacking energy: -639.105 Base-Backbone interact. energy: -2.863 local terms energy: -667.646337 where: bonds (distance) C4'-P energy: -122.687 bonds (distance) P-C4' energy: -117.165 flat angles C4'-P-C4' energy: -137.605 flat angles P-C4'-P energy: -100.899 tors. eta vs tors. theta energy: -189.289 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2131.840271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.840271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.544264 (E_RNA) where: Base-Base interactions energy: -1497.668 where: short stacking energy: -624.312 Base-Backbone interact. energy: -0.304 local terms energy: -635.572106 where: bonds (distance) C4'-P energy: -92.831 bonds (distance) P-C4' energy: -120.109 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -87.307 tors. eta vs tors. theta energy: -190.703 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. 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: -2024.979897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.979897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.583477 (E_RNA) where: Base-Base interactions energy: -1361.333 where: short stacking energy: -587.977 Base-Backbone interact. energy: -1.623 local terms energy: -664.627687 where: bonds (distance) C4'-P energy: -119.739 bonds (distance) P-C4' energy: -123.720 flat angles C4'-P-C4' energy: -133.642 flat angles P-C4'-P energy: -99.672 tors. eta vs tors. theta energy: -187.855 Dist. restrs. and SS energy: 2.604 (S_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: 77 Temperature: 1.150000 Total energy: -1934.095240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.095240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.268574 (E_RNA) where: Base-Base interactions energy: -1323.709 where: short stacking energy: -541.013 Base-Backbone interact. energy: -1.838 local terms energy: -610.721521 where: bonds (distance) C4'-P energy: -128.725 bonds (distance) P-C4' energy: -118.732 flat angles C4'-P-C4' energy: -124.934 flat angles P-C4'-P energy: -78.245 tors. eta vs tors. theta energy: -160.087 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1808.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.596413 (E_RNA) where: Base-Base interactions energy: -1261.629 where: short stacking energy: -536.339 Base-Backbone interact. energy: -0.309 local terms energy: -549.659099 where: bonds (distance) C4'-P energy: -110.260 bonds (distance) P-C4' energy: -105.555 flat angles C4'-P-C4' energy: -118.749 flat angles P-C4'-P energy: -81.636 tors. eta vs tors. theta energy: -133.460 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1803.091336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.091336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.643267 (E_RNA) where: Base-Base interactions energy: -1262.226 where: short stacking energy: -527.046 Base-Backbone interact. energy: -3.109 local terms energy: -539.308254 where: bonds (distance) C4'-P energy: -98.087 bonds (distance) P-C4' energy: -103.328 flat angles C4'-P-C4' energy: -121.640 flat angles P-C4'-P energy: -74.287 tors. eta vs tors. theta energy: -141.965 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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1700.035854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.035854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.742004 (E_RNA) where: Base-Base interactions energy: -1177.256 where: short stacking energy: -472.011 Base-Backbone interact. energy: -4.742 local terms energy: -520.743398 where: bonds (distance) C4'-P energy: -98.550 bonds (distance) P-C4' energy: -102.385 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -65.309 tors. eta vs tors. theta energy: -138.862 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1646.545374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.545374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.535459 (E_RNA) where: Base-Base interactions energy: -1161.294 where: short stacking energy: -485.697 Base-Backbone interact. energy: -1.099 local terms energy: -491.142291 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -97.992 flat angles C4'-P-C4' energy: -120.220 flat angles P-C4'-P energy: -64.955 tors. eta vs tors. theta energy: -137.187 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2264.524793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.524793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.655881 (E_RNA) where: Base-Base interactions energy: -1556.512 where: short stacking energy: -668.477 Base-Backbone interact. energy: -2.005 local terms energy: -707.139310 where: bonds (distance) C4'-P energy: -121.897 bonds (distance) P-C4' energy: -124.921 flat angles C4'-P-C4' energy: -149.008 flat angles P-C4'-P energy: -115.531 tors. eta vs tors. theta energy: -195.782 Dist. restrs. and SS energy: 1.131 (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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2244.580479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.580479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.241528 (E_RNA) where: Base-Base interactions energy: -1555.811 where: short stacking energy: -638.059 Base-Backbone interact. energy: -0.473 local terms energy: -689.956961 where: bonds (distance) C4'-P energy: -128.153 bonds (distance) P-C4' energy: -121.898 flat angles C4'-P-C4' energy: -149.203 flat angles P-C4'-P energy: -98.955 tors. eta vs tors. theta energy: -191.747 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: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2210.195474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.195474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.944909 (E_RNA) where: Base-Base interactions energy: -1540.407 where: short stacking energy: -642.504 Base-Backbone interact. energy: -4.180 local terms energy: -667.357610 where: bonds (distance) C4'-P energy: -115.371 bonds (distance) P-C4' energy: -123.906 flat angles C4'-P-C4' energy: -139.544 flat angles P-C4'-P energy: -98.280 tors. eta vs tors. theta energy: -190.256 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2152.552569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.552569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.422547 (E_RNA) where: Base-Base interactions energy: -1496.725 where: short stacking energy: -640.329 Base-Backbone interact. energy: -1.126 local terms energy: -656.570857 where: bonds (distance) C4'-P energy: -113.108 bonds (distance) P-C4' energy: -113.258 flat angles C4'-P-C4' energy: -138.962 flat angles P-C4'-P energy: -93.985 tors. eta vs tors. theta energy: -197.258 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1983.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.160951 (E_RNA) where: Base-Base interactions energy: -1381.416 where: short stacking energy: -589.313 Base-Backbone interact. energy: -7.230 local terms energy: -597.515426 where: bonds (distance) C4'-P energy: -114.098 bonds (distance) P-C4' energy: -112.546 flat angles C4'-P-C4' energy: -129.836 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -181.027 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1911.769554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.047004 (E_RNA) where: Base-Base interactions energy: -1312.011 where: short stacking energy: -532.637 Base-Backbone interact. energy: 1.845 local terms energy: -602.880621 where: bonds (distance) C4'-P energy: -118.510 bonds (distance) P-C4' energy: -113.636 flat angles C4'-P-C4' energy: -121.763 flat angles P-C4'-P energy: -100.419 tors. eta vs tors. theta energy: -148.553 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1829.502561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.502561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.016431 (E_RNA) where: Base-Base interactions energy: -1278.588 where: short stacking energy: -536.244 Base-Backbone interact. energy: -1.489 local terms energy: -551.939298 where: bonds (distance) C4'-P energy: -100.276 bonds (distance) P-C4' energy: -89.306 flat angles C4'-P-C4' energy: -124.072 flat angles P-C4'-P energy: -85.782 tors. eta vs tors. theta energy: -152.504 Dist. restrs. and SS energy: 2.514 (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: 78 Temperature: 1.250000 Total energy: -1799.291484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.291484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.903403 (E_RNA) where: Base-Base interactions energy: -1268.799 where: short stacking energy: -521.885 Base-Backbone interact. energy: -0.945 local terms energy: -531.158866 where: bonds (distance) C4'-P energy: -86.340 bonds (distance) P-C4' energy: -97.192 flat angles C4'-P-C4' energy: -138.351 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -148.197 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1682.836605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.836605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.024008 (E_RNA) where: Base-Base interactions energy: -1197.282 where: short stacking energy: -485.250 Base-Backbone interact. energy: 0.232 local terms energy: -489.973385 where: bonds (distance) C4'-P energy: -107.282 bonds (distance) P-C4' energy: -77.144 flat angles C4'-P-C4' energy: -116.708 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -132.979 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1645.961527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.961527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.746552 (E_RNA) where: Base-Base interactions energy: -1159.643 where: short stacking energy: -477.068 Base-Backbone interact. energy: -2.835 local terms energy: -486.267789 where: bonds (distance) C4'-P energy: -93.214 bonds (distance) P-C4' energy: -86.136 flat angles C4'-P-C4' energy: -111.709 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -140.023 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2276.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.505610 (E_RNA) where: Base-Base interactions energy: -1580.587 where: short stacking energy: -675.327 Base-Backbone interact. energy: -0.928 local terms energy: -695.990442 where: bonds (distance) C4'-P energy: -123.657 bonds (distance) P-C4' energy: -129.006 flat angles C4'-P-C4' energy: -136.669 flat angles P-C4'-P energy: -98.975 tors. eta vs tors. theta energy: -207.683 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2226.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.620771 (E_RNA) where: Base-Base interactions energy: -1550.773 where: short stacking energy: -624.687 Base-Backbone interact. energy: -2.182 local terms energy: -674.665587 where: bonds (distance) C4'-P energy: -118.795 bonds (distance) P-C4' energy: -121.481 flat angles C4'-P-C4' energy: -150.103 flat angles P-C4'-P energy: -95.859 tors. eta vs tors. theta energy: -188.427 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2182.747178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.747178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.233797 (E_RNA) where: Base-Base interactions energy: -1522.514 where: short stacking energy: -646.447 Base-Backbone interact. energy: -1.639 local terms energy: -661.080611 where: bonds (distance) C4'-P energy: -105.868 bonds (distance) P-C4' energy: -117.390 flat angles C4'-P-C4' energy: -152.063 flat angles P-C4'-P energy: -92.241 tors. eta vs tors. theta energy: -193.518 Dist. restrs. and SS energy: 2.487 (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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2117.831038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.831038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.334488 (E_RNA) where: Base-Base interactions energy: -1469.585 where: short stacking energy: -632.017 Base-Backbone interact. energy: -0.780 local terms energy: -648.969570 where: bonds (distance) C4'-P energy: -108.061 bonds (distance) P-C4' energy: -128.377 flat angles C4'-P-C4' energy: -136.538 flat angles P-C4'-P energy: -77.808 tors. eta vs tors. theta energy: -198.185 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2023.037981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.037981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.198135 (E_RNA) where: Base-Base interactions energy: -1410.927 where: short stacking energy: -596.181 Base-Backbone interact. energy: -2.949 local terms energy: -610.321405 where: bonds (distance) C4'-P energy: -97.144 bonds (distance) P-C4' energy: -114.377 flat angles C4'-P-C4' energy: -136.609 flat angles P-C4'-P energy: -94.094 tors. eta vs tors. theta energy: -168.098 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1890.078702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.078702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.961336 (E_RNA) where: Base-Base interactions energy: -1279.551 where: short stacking energy: -555.788 Base-Backbone interact. energy: -2.454 local terms energy: -611.957139 where: bonds (distance) C4'-P energy: -104.746 bonds (distance) P-C4' energy: -110.981 flat angles C4'-P-C4' energy: -136.936 flat angles P-C4'-P energy: -92.249 tors. eta vs tors. theta energy: -167.045 Dist. restrs. and SS energy: 3.883 (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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1872.768762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.768762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.452076 (E_RNA) where: Base-Base interactions energy: -1281.325 where: short stacking energy: -520.529 Base-Backbone interact. energy: 1.413 local terms energy: -595.539708 where: bonds (distance) C4'-P energy: -121.774 bonds (distance) P-C4' energy: -100.299 flat angles C4'-P-C4' energy: -122.569 flat angles P-C4'-P energy: -78.705 tors. eta vs tors. theta energy: -172.192 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1765.742561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.742561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.272065 (E_RNA) where: Base-Base interactions energy: -1178.243 where: short stacking energy: -502.719 Base-Backbone interact. energy: -2.318 local terms energy: -587.710410 where: bonds (distance) C4'-P energy: -104.782 bonds (distance) P-C4' energy: -125.449 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -89.982 tors. eta vs tors. theta energy: -140.064 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1689.152529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.152529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.294934 (E_RNA) where: Base-Base interactions energy: -1180.111 where: short stacking energy: -500.344 Base-Backbone interact. energy: -1.806 local terms energy: -510.377847 where: bonds (distance) C4'-P energy: -90.841 bonds (distance) P-C4' energy: -91.051 flat angles C4'-P-C4' energy: -122.874 flat angles P-C4'-P energy: -71.902 tors. eta vs tors. theta energy: -133.710 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1717.198046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.198046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.168881 (E_RNA) where: Base-Base interactions energy: -1164.399 where: short stacking energy: -482.335 Base-Backbone interact. energy: -1.696 local terms energy: -555.073335 where: bonds (distance) C4'-P energy: -109.561 bonds (distance) P-C4' energy: -101.710 flat angles C4'-P-C4' energy: -127.961 flat angles P-C4'-P energy: -75.868 tors. eta vs tors. theta energy: -139.973 Dist. restrs. and SS energy: 3.971 (S_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: 80 Temperature: 0.900000 Total energy: -2250.742513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.742513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.723028 (E_RNA) where: Base-Base interactions energy: -1577.296 where: short stacking energy: -668.955 Base-Backbone interact. energy: -0.548 local terms energy: -674.878341 where: bonds (distance) C4'-P energy: -138.310 bonds (distance) P-C4' energy: -121.335 flat angles C4'-P-C4' energy: -145.415 flat angles P-C4'-P energy: -76.843 tors. eta vs tors. theta energy: -192.975 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2221.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.737573 (E_RNA) where: Base-Base interactions energy: -1538.796 where: short stacking energy: -644.461 Base-Backbone interact. energy: -1.802 local terms energy: -683.139041 where: bonds (distance) C4'-P energy: -122.023 bonds (distance) P-C4' energy: -138.081 flat angles C4'-P-C4' energy: -139.992 flat angles P-C4'-P energy: -93.225 tors. eta vs tors. theta energy: -189.818 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2169.480409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.480409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.671261 (E_RNA) where: Base-Base interactions energy: -1499.560 where: short stacking energy: -623.317 Base-Backbone interact. energy: 2.990 local terms energy: -675.101110 where: bonds (distance) C4'-P energy: -124.814 bonds (distance) P-C4' energy: -121.837 flat angles C4'-P-C4' energy: -142.593 flat angles P-C4'-P energy: -101.325 tors. eta vs tors. theta energy: -184.532 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2124.488603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.488603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.280553 (E_RNA) where: Base-Base interactions energy: -1462.093 where: short stacking energy: -616.337 Base-Backbone interact. energy: -1.583 local terms energy: -662.604496 where: bonds (distance) C4'-P energy: -127.440 bonds (distance) P-C4' energy: -123.339 flat angles C4'-P-C4' energy: -139.036 flat angles P-C4'-P energy: -87.819 tors. eta vs tors. theta energy: -184.971 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2000.542283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.542283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.476395 (E_RNA) where: Base-Base interactions energy: -1371.110 where: short stacking energy: -583.849 Base-Backbone interact. energy: -3.336 local terms energy: -628.029985 where: bonds (distance) C4'-P energy: -116.197 bonds (distance) P-C4' energy: -102.550 flat angles C4'-P-C4' energy: -128.359 flat angles P-C4'-P energy: -91.578 tors. eta vs tors. theta energy: -189.346 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1888.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.531732 (E_RNA) where: Base-Base interactions energy: -1307.650 where: short stacking energy: -536.140 Base-Backbone interact. energy: -1.910 local terms energy: -580.972080 where: bonds (distance) C4'-P energy: -102.928 bonds (distance) P-C4' energy: -99.911 flat angles C4'-P-C4' energy: -134.508 flat angles P-C4'-P energy: -90.523 tors. eta vs tors. theta energy: -153.103 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1871.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.983707 (E_RNA) where: Base-Base interactions energy: -1285.965 where: short stacking energy: -538.807 Base-Backbone interact. energy: -3.245 local terms energy: -585.773695 where: bonds (distance) C4'-P energy: -111.712 bonds (distance) P-C4' energy: -127.989 flat angles C4'-P-C4' energy: -111.369 flat angles P-C4'-P energy: -73.325 tors. eta vs tors. theta energy: -161.378 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1776.334646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.334646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.649750 (E_RNA) where: Base-Base interactions energy: -1222.386 where: short stacking energy: -493.205 Base-Backbone interact. energy: -2.303 local terms energy: -553.960307 where: bonds (distance) C4'-P energy: -100.958 bonds (distance) P-C4' energy: -106.343 flat angles C4'-P-C4' energy: -116.640 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -148.138 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1722.718637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.718637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.194755 (E_RNA) where: Base-Base interactions energy: -1212.348 where: short stacking energy: -507.388 Base-Backbone interact. energy: -0.210 local terms energy: -513.637229 where: bonds (distance) C4'-P energy: -93.942 bonds (distance) P-C4' energy: -100.331 flat angles C4'-P-C4' energy: -109.008 flat angles P-C4'-P energy: -69.628 tors. eta vs tors. theta energy: -140.728 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1685.662014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.662014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.365590 (E_RNA) where: Base-Base interactions energy: -1156.646 where: short stacking energy: -465.344 Base-Backbone interact. energy: -2.171 local terms energy: -529.548834 where: bonds (distance) C4'-P energy: -105.833 bonds (distance) P-C4' energy: -91.684 flat angles C4'-P-C4' energy: -119.857 flat angles P-C4'-P energy: -78.703 tors. eta vs tors. theta energy: -133.472 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2260.594366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.594366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.701408 (E_RNA) where: Base-Base interactions energy: -1571.960 where: short stacking energy: -655.198 Base-Backbone interact. energy: -2.822 local terms energy: -687.919735 where: bonds (distance) C4'-P energy: -118.925 bonds (distance) P-C4' energy: -125.622 flat angles C4'-P-C4' energy: -147.685 flat angles P-C4'-P energy: -92.293 tors. eta vs tors. theta energy: -203.395 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2228.010272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.010272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.216412 (E_RNA) where: Base-Base interactions energy: -1560.452 where: short stacking energy: -640.972 Base-Backbone interact. energy: -1.604 local terms energy: -667.160520 where: bonds (distance) C4'-P energy: -126.939 bonds (distance) P-C4' energy: -125.644 flat angles C4'-P-C4' energy: -138.654 flat angles P-C4'-P energy: -78.710 tors. eta vs tors. theta energy: -197.214 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2190.695466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.695466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.970601 (E_RNA) where: Base-Base interactions energy: -1502.889 where: short stacking energy: -630.173 Base-Backbone interact. energy: 0.305 local terms energy: -690.386535 where: bonds (distance) C4'-P energy: -133.513 bonds (distance) P-C4' energy: -116.917 flat angles C4'-P-C4' energy: -149.457 flat angles P-C4'-P energy: -104.701 tors. eta vs tors. theta energy: -185.798 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2126.645939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.645939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.981955 (E_RNA) where: Base-Base interactions energy: -1475.710 where: short stacking energy: -622.982 Base-Backbone interact. energy: -2.763 local terms energy: -650.509176 where: bonds (distance) C4'-P energy: -115.898 bonds (distance) P-C4' energy: -103.659 flat angles C4'-P-C4' energy: -140.596 flat angles P-C4'-P energy: -97.219 tors. eta vs tors. theta energy: -193.138 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2005.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.863898 (E_RNA) where: Base-Base interactions energy: -1406.676 where: short stacking energy: -591.896 Base-Backbone interact. energy: -3.784 local terms energy: -596.403412 where: bonds (distance) C4'-P energy: -96.359 bonds (distance) P-C4' energy: -98.669 flat angles C4'-P-C4' energy: -128.330 flat angles P-C4'-P energy: -91.849 tors. eta vs tors. theta energy: -181.196 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1868.829712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.829712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.139591 (E_RNA) where: Base-Base interactions energy: -1292.050 where: short stacking energy: -543.529 Base-Backbone interact. energy: 0.118 local terms energy: -579.207104 where: bonds (distance) C4'-P energy: -109.781 bonds (distance) P-C4' energy: -106.954 flat angles C4'-P-C4' energy: -118.919 flat angles P-C4'-P energy: -79.525 tors. eta vs tors. theta energy: -164.028 Dist. restrs. and SS energy: 2.310 (S_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: 81 Temperature: 1.200000 Total energy: -1871.144626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.885417 (E_RNA) where: Base-Base interactions energy: -1328.067 where: short stacking energy: -520.533 Base-Backbone interact. energy: -1.268 local terms energy: -544.550511 where: bonds (distance) C4'-P energy: -108.975 bonds (distance) P-C4' energy: -103.301 flat angles C4'-P-C4' energy: -119.999 flat angles P-C4'-P energy: -67.761 tors. eta vs tors. theta energy: -144.514 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1785.795867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.795867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.714500 (E_RNA) where: Base-Base interactions energy: -1228.974 where: short stacking energy: -498.020 Base-Backbone interact. energy: -4.940 local terms energy: -554.800474 where: bonds (distance) C4'-P energy: -97.276 bonds (distance) P-C4' energy: -108.546 flat angles C4'-P-C4' energy: -118.568 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -166.174 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1679.128441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.128441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.998425 (E_RNA) where: Base-Base interactions energy: -1175.140 where: short stacking energy: -496.602 Base-Backbone interact. energy: -1.998 local terms energy: -505.860650 where: bonds (distance) C4'-P energy: -91.015 bonds (distance) P-C4' energy: -108.914 flat angles C4'-P-C4' energy: -118.848 flat angles P-C4'-P energy: -56.928 tors. eta vs tors. theta energy: -130.156 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1653.785939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.785939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.481124 (E_RNA) where: Base-Base interactions energy: -1154.709 where: short stacking energy: -473.708 Base-Backbone interact. energy: 2.511 local terms energy: -505.282473 where: bonds (distance) C4'-P energy: -95.044 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -120.867 flat angles P-C4'-P energy: -80.929 tors. eta vs tors. theta energy: -119.361 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2253.647797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.647797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.907662 (E_RNA) where: Base-Base interactions energy: -1569.086 where: short stacking energy: -674.445 Base-Backbone interact. energy: 0.013 local terms energy: -685.834798 where: bonds (distance) C4'-P energy: -110.761 bonds (distance) P-C4' energy: -126.531 flat angles C4'-P-C4' energy: -139.856 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -203.275 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2225.846509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.846509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.436499 (E_RNA) where: Base-Base interactions energy: -1564.089 where: short stacking energy: -635.504 Base-Backbone interact. energy: -5.754 local terms energy: -657.593929 where: bonds (distance) C4'-P energy: -102.592 bonds (distance) P-C4' energy: -127.072 flat angles C4'-P-C4' energy: -139.127 flat angles P-C4'-P energy: -109.726 tors. eta vs tors. theta energy: -179.076 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2185.256199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.256199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.247103 (E_RNA) where: Base-Base interactions energy: -1520.507 where: short stacking energy: -643.453 Base-Backbone interact. energy: 0.899 local terms energy: -668.639368 where: bonds (distance) C4'-P energy: -102.561 bonds (distance) P-C4' energy: -122.342 flat angles C4'-P-C4' energy: -139.522 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -206.650 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2140.754814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.754814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.250479 (E_RNA) where: Base-Base interactions energy: -1480.499 where: short stacking energy: -629.626 Base-Backbone interact. energy: -3.911 local terms energy: -658.840271 where: bonds (distance) C4'-P energy: -117.470 bonds (distance) P-C4' energy: -113.988 flat angles C4'-P-C4' energy: -141.728 flat angles P-C4'-P energy: -90.418 tors. eta vs tors. theta energy: -195.236 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1995.314628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.314628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.511971 (E_RNA) where: Base-Base interactions energy: -1355.504 where: short stacking energy: -568.871 Base-Backbone interact. energy: -3.595 local terms energy: -638.412962 where: bonds (distance) C4'-P energy: -118.926 bonds (distance) P-C4' energy: -121.166 flat angles C4'-P-C4' energy: -135.690 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -168.848 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1869.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.664572 (E_RNA) where: Base-Base interactions energy: -1291.077 where: short stacking energy: -546.202 Base-Backbone interact. energy: -1.129 local terms energy: -579.458148 where: bonds (distance) C4'-P energy: -100.868 bonds (distance) P-C4' energy: -113.938 flat angles C4'-P-C4' energy: -126.201 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -160.683 Dist. restrs. and SS energy: 2.319 (S_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: 82 Temperature: 1.200000 Total energy: -1881.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.050095 (E_RNA) where: Base-Base interactions energy: -1311.726 where: short stacking energy: -549.058 Base-Backbone interact. energy: -2.680 local terms energy: -569.643661 where: bonds (distance) C4'-P energy: -100.083 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -123.569 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -161.486 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1760.882265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.882265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.208076 (E_RNA) where: Base-Base interactions energy: -1217.169 where: short stacking energy: -507.315 Base-Backbone interact. energy: -1.667 local terms energy: -546.372109 where: bonds (distance) C4'-P energy: -105.207 bonds (distance) P-C4' energy: -95.681 flat angles C4'-P-C4' energy: -131.833 flat angles P-C4'-P energy: -78.761 tors. eta vs tors. theta energy: -134.890 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1700.215346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.215346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.481318 (E_RNA) where: Base-Base interactions energy: -1189.305 where: short stacking energy: -490.165 Base-Backbone interact. energy: -1.296 local terms energy: -511.880591 where: bonds (distance) C4'-P energy: -92.278 bonds (distance) P-C4' energy: -84.125 flat angles C4'-P-C4' energy: -125.482 flat angles P-C4'-P energy: -74.596 tors. eta vs tors. theta energy: -135.399 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1646.223100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.223100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.824962 (E_RNA) where: Base-Base interactions energy: -1168.030 where: short stacking energy: -485.383 Base-Backbone interact. energy: 0.255 local terms energy: -482.049773 where: bonds (distance) C4'-P energy: -96.834 bonds (distance) P-C4' energy: -86.650 flat angles C4'-P-C4' energy: -113.367 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -128.673 Dist. restrs. and SS energy: 3.602 (S_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: 83 Temperature: 0.900000 Total energy: -2276.951348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.951348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.742475 (E_RNA) where: Base-Base interactions energy: -1596.180 where: short stacking energy: -650.409 Base-Backbone interact. energy: -3.867 local terms energy: -677.694964 where: bonds (distance) C4'-P energy: -120.127 bonds (distance) P-C4' energy: -135.431 flat angles C4'-P-C4' energy: -137.112 flat angles P-C4'-P energy: -97.200 tors. eta vs tors. theta energy: -187.825 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2250.787600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.787600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.331377 (E_RNA) where: Base-Base interactions energy: -1554.636 where: short stacking energy: -647.549 Base-Backbone interact. energy: -2.246 local terms energy: -695.448939 where: bonds (distance) C4'-P energy: -97.029 bonds (distance) P-C4' energy: -142.233 flat angles C4'-P-C4' energy: -145.776 flat angles P-C4'-P energy: -106.874 tors. eta vs tors. theta energy: -203.537 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2177.286647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.286647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.651488 (E_RNA) where: Base-Base interactions energy: -1505.681 where: short stacking energy: -617.380 Base-Backbone interact. energy: 1.151 local terms energy: -674.121788 where: bonds (distance) C4'-P energy: -120.980 bonds (distance) P-C4' energy: -121.122 flat angles C4'-P-C4' energy: -141.426 flat angles P-C4'-P energy: -100.510 tors. eta vs tors. theta energy: -190.083 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2060.828039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.828039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.783496 (E_RNA) where: Base-Base interactions energy: -1455.858 where: short stacking energy: -600.799 Base-Backbone interact. energy: -1.851 local terms energy: -605.074216 where: bonds (distance) C4'-P energy: -98.633 bonds (distance) P-C4' energy: -112.236 flat angles C4'-P-C4' energy: -127.394 flat angles P-C4'-P energy: -96.781 tors. eta vs tors. theta energy: -170.030 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1973.618154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.618154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.232696 (E_RNA) where: Base-Base interactions energy: -1349.482 where: short stacking energy: -579.876 Base-Backbone interact. energy: 1.200 local terms energy: -627.951323 where: bonds (distance) C4'-P energy: -112.568 bonds (distance) P-C4' energy: -120.469 flat angles C4'-P-C4' energy: -139.281 flat angles P-C4'-P energy: -88.248 tors. eta vs tors. theta energy: -167.386 Dist. restrs. and SS energy: 2.615 (S_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: -1937.254320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.254320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.999671 (E_RNA) where: Base-Base interactions energy: -1352.431 where: short stacking energy: -573.392 Base-Backbone interact. energy: -0.836 local terms energy: -585.732996 where: bonds (distance) C4'-P energy: -106.758 bonds (distance) P-C4' energy: -91.946 flat angles C4'-P-C4' energy: -136.058 flat angles P-C4'-P energy: -77.339 tors. eta vs tors. theta energy: -173.632 Dist. restrs. and SS energy: 1.745 (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: 83 Temperature: 1.200000 Total energy: -1860.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.216093 (E_RNA) where: Base-Base interactions energy: -1295.724 where: short stacking energy: -563.074 Base-Backbone interact. energy: -1.037 local terms energy: -566.455153 where: bonds (distance) C4'-P energy: -96.390 bonds (distance) P-C4' energy: -110.884 flat angles C4'-P-C4' energy: -111.298 flat angles P-C4'-P energy: -80.874 tors. eta vs tors. theta energy: -167.008 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1757.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.178700 (E_RNA) where: Base-Base interactions energy: -1201.259 where: short stacking energy: -496.367 Base-Backbone interact. energy: -1.776 local terms energy: -556.143092 where: bonds (distance) C4'-P energy: -99.962 bonds (distance) P-C4' energy: -111.341 flat angles C4'-P-C4' energy: -121.134 flat angles P-C4'-P energy: -78.169 tors. eta vs tors. theta energy: -145.536 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1684.647323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.647323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.901745 (E_RNA) where: Base-Base interactions energy: -1160.106 where: short stacking energy: -493.840 Base-Backbone interact. energy: -0.009 local terms energy: -526.787422 where: bonds (distance) C4'-P energy: -101.654 bonds (distance) P-C4' energy: -102.636 flat angles C4'-P-C4' energy: -121.172 flat angles P-C4'-P energy: -79.853 tors. eta vs tors. theta energy: -121.473 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1622.545996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.545996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.127526 (E_RNA) where: Base-Base interactions energy: -1136.741 where: short stacking energy: -452.666 Base-Backbone interact. energy: 2.956 local terms energy: -491.342565 where: bonds (distance) C4'-P energy: -70.886 bonds (distance) P-C4' energy: -108.593 flat angles C4'-P-C4' energy: -109.588 flat angles P-C4'-P energy: -78.653 tors. eta vs tors. theta energy: -123.622 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2263.436938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.436938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.683019 (E_RNA) where: Base-Base interactions energy: -1566.578 where: short stacking energy: -622.681 Base-Backbone interact. energy: -2.776 local terms energy: -695.329217 where: bonds (distance) C4'-P energy: -120.096 bonds (distance) P-C4' energy: -125.551 flat angles C4'-P-C4' energy: -147.286 flat angles P-C4'-P energy: -109.843 tors. eta vs tors. theta energy: -192.554 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2244.410152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.410152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.466981 (E_RNA) where: Base-Base interactions energy: -1571.488 where: short stacking energy: -643.311 Base-Backbone interact. energy: -3.631 local terms energy: -670.348295 where: bonds (distance) C4'-P energy: -131.089 bonds (distance) P-C4' energy: -122.785 flat angles C4'-P-C4' energy: -129.389 flat angles P-C4'-P energy: -96.057 tors. eta vs tors. theta energy: -191.029 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2180.871927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.669336 (E_RNA) where: Base-Base interactions energy: -1538.483 where: short stacking energy: -620.922 Base-Backbone interact. energy: -4.914 local terms energy: -640.272914 where: bonds (distance) C4'-P energy: -110.258 bonds (distance) P-C4' energy: -122.186 flat angles C4'-P-C4' energy: -139.106 flat angles P-C4'-P energy: -91.119 tors. eta vs tors. theta energy: -177.604 Dist. restrs. and SS energy: 2.797 (S_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: 84 Temperature: 1.050000 Total energy: -2094.258006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.258006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.914753 (E_RNA) where: Base-Base interactions energy: -1450.886 where: short stacking energy: -596.608 Base-Backbone interact. energy: -4.360 local terms energy: -640.668857 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -132.086 flat angles C4'-P-C4' energy: -130.292 flat angles P-C4'-P energy: -82.242 tors. eta vs tors. theta energy: -178.394 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1984.690416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.690416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.436402 (E_RNA) where: Base-Base interactions energy: -1388.830 where: short stacking energy: -586.759 Base-Backbone interact. energy: -2.180 local terms energy: -596.426109 where: bonds (distance) C4'-P energy: -107.155 bonds (distance) P-C4' energy: -96.708 flat angles C4'-P-C4' energy: -125.104 flat angles P-C4'-P energy: -94.938 tors. eta vs tors. theta energy: -172.522 Dist. restrs. and SS energy: 2.746 (S_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: -1931.316128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.316128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.526317 (E_RNA) where: Base-Base interactions energy: -1312.484 where: short stacking energy: -561.877 Base-Backbone interact. energy: 0.672 local terms energy: -621.714635 where: bonds (distance) C4'-P energy: -113.721 bonds (distance) P-C4' energy: -112.133 flat angles C4'-P-C4' energy: -132.211 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -178.311 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1825.333649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.333649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.892842 (E_RNA) where: Base-Base interactions energy: -1246.390 where: short stacking energy: -527.494 Base-Backbone interact. energy: -0.761 local terms energy: -580.741237 where: bonds (distance) C4'-P energy: -107.121 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -123.758 flat angles P-C4'-P energy: -74.121 tors. eta vs tors. theta energy: -158.541 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1788.548049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.548049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.280274 (E_RNA) where: Base-Base interactions energy: -1263.538 where: short stacking energy: -501.413 Base-Backbone interact. energy: 0.541 local terms energy: -530.283132 where: bonds (distance) C4'-P energy: -99.260 bonds (distance) P-C4' energy: -97.751 flat angles C4'-P-C4' energy: -124.908 flat angles P-C4'-P energy: -70.163 tors. eta vs tors. theta energy: -138.202 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1678.036821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.036821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.881329 (E_RNA) where: Base-Base interactions energy: -1146.597 where: short stacking energy: -483.112 Base-Backbone interact. energy: -2.557 local terms energy: -531.727556 where: bonds (distance) C4'-P energy: -108.842 bonds (distance) P-C4' energy: -108.382 flat angles C4'-P-C4' energy: -113.068 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -137.613 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1619.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.766495 (E_RNA) where: Base-Base interactions energy: -1157.522 where: short stacking energy: -476.713 Base-Backbone interact. energy: -1.648 local terms energy: -467.596722 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -100.519 flat angles C4'-P-C4' energy: -107.958 flat angles P-C4'-P energy: -67.576 tors. eta vs tors. theta energy: -117.506 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: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2273.768664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.768664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.676860 (E_RNA) where: Base-Base interactions energy: -1581.445 where: short stacking energy: -641.806 Base-Backbone interact. energy: -1.577 local terms energy: -692.654317 where: bonds (distance) C4'-P energy: -110.237 bonds (distance) P-C4' energy: -131.895 flat angles C4'-P-C4' energy: -145.118 flat angles P-C4'-P energy: -105.703 tors. eta vs tors. theta energy: -199.701 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2262.709960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.709960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.272551 (E_RNA) where: Base-Base interactions energy: -1565.119 where: short stacking energy: -632.950 Base-Backbone interact. energy: -3.460 local terms energy: -695.692822 where: bonds (distance) C4'-P energy: -129.043 bonds (distance) P-C4' energy: -124.048 flat angles C4'-P-C4' energy: -140.707 flat angles P-C4'-P energy: -97.484 tors. eta vs tors. theta energy: -204.411 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2190.347016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.347016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.352939 (E_RNA) where: Base-Base interactions energy: -1543.622 where: short stacking energy: -643.021 Base-Backbone interact. energy: -4.186 local terms energy: -644.545365 where: bonds (distance) C4'-P energy: -109.042 bonds (distance) P-C4' energy: -123.629 flat angles C4'-P-C4' energy: -136.011 flat angles P-C4'-P energy: -85.598 tors. eta vs tors. theta energy: -190.265 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2110.143466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.143466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.327835 (E_RNA) where: Base-Base interactions energy: -1488.073 where: short stacking energy: -613.063 Base-Backbone interact. energy: -2.714 local terms energy: -620.540112 where: bonds (distance) C4'-P energy: -94.829 bonds (distance) P-C4' energy: -114.260 flat angles C4'-P-C4' energy: -142.753 flat angles P-C4'-P energy: -82.104 tors. eta vs tors. theta energy: -186.594 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2064.679943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.020871 (E_RNA) where: Base-Base interactions energy: -1408.330 where: short stacking energy: -604.069 Base-Backbone interact. energy: -1.947 local terms energy: -657.743327 where: bonds (distance) C4'-P energy: -112.803 bonds (distance) P-C4' energy: -124.423 flat angles C4'-P-C4' energy: -148.145 flat angles P-C4'-P energy: -93.234 tors. eta vs tors. theta energy: -179.139 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1938.916448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.916448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.159418 (E_RNA) where: Base-Base interactions energy: -1352.293 where: short stacking energy: -588.003 Base-Backbone interact. energy: -1.287 local terms energy: -587.579059 where: bonds (distance) C4'-P energy: -102.112 bonds (distance) P-C4' energy: -94.175 flat angles C4'-P-C4' energy: -117.632 flat angles P-C4'-P energy: -97.811 tors. eta vs tors. theta energy: -175.848 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1848.989832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.989832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.530450 (E_RNA) where: Base-Base interactions energy: -1263.278 where: short stacking energy: -540.132 Base-Backbone interact. energy: -1.415 local terms energy: -587.836908 where: bonds (distance) C4'-P energy: -124.489 bonds (distance) P-C4' energy: -98.474 flat angles C4'-P-C4' energy: -122.075 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -159.474 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1793.919329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.919329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.529831 (E_RNA) where: Base-Base interactions energy: -1225.776 where: short stacking energy: -506.080 Base-Backbone interact. energy: 1.941 local terms energy: -572.694947 where: bonds (distance) C4'-P energy: -103.083 bonds (distance) P-C4' energy: -118.206 flat angles C4'-P-C4' energy: -122.202 flat angles P-C4'-P energy: -87.138 tors. eta vs tors. theta energy: -142.066 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1673.461757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.461757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.862313 (E_RNA) where: Base-Base interactions energy: -1170.406 where: short stacking energy: -474.371 Base-Backbone interact. energy: -0.060 local terms energy: -506.395900 where: bonds (distance) C4'-P energy: -82.327 bonds (distance) P-C4' energy: -102.514 flat angles C4'-P-C4' energy: -122.271 flat angles P-C4'-P energy: -72.467 tors. eta vs tors. theta energy: -126.817 Dist. restrs. and SS energy: 3.401 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1597.212670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.212670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.609233 (E_RNA) where: Base-Base interactions energy: -1102.756 where: short stacking energy: -439.003 Base-Backbone interact. energy: 4.586 local terms energy: -503.439582 where: bonds (distance) C4'-P energy: -118.305 bonds (distance) P-C4' energy: -106.281 flat angles C4'-P-C4' energy: -110.467 flat angles P-C4'-P energy: -62.954 tors. eta vs tors. theta energy: -105.432 Dist. restrs. and SS energy: 4.397 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2295.792914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.792914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.228647 (E_RNA) where: Base-Base interactions energy: -1564.290 where: short stacking energy: -656.249 Base-Backbone interact. energy: -3.588 local terms energy: -729.350148 where: bonds (distance) C4'-P energy: -132.628 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -148.039 flat angles P-C4'-P energy: -103.793 tors. eta vs tors. theta energy: -210.532 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2244.559613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.559613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.828368 (E_RNA) where: Base-Base interactions energy: -1555.959 where: short stacking energy: -664.368 Base-Backbone interact. energy: -1.271 local terms energy: -689.598074 where: bonds (distance) C4'-P energy: -103.529 bonds (distance) P-C4' energy: -134.177 flat angles C4'-P-C4' energy: -148.609 flat angles P-C4'-P energy: -94.130 tors. eta vs tors. theta energy: -209.152 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2195.314947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.314947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.362837 (E_RNA) where: Base-Base interactions energy: -1529.122 where: short stacking energy: -631.705 Base-Backbone interact. energy: -2.809 local terms energy: -665.432107 where: bonds (distance) C4'-P energy: -113.057 bonds (distance) P-C4' energy: -129.586 flat angles C4'-P-C4' energy: -139.664 flat angles P-C4'-P energy: -95.843 tors. eta vs tors. theta energy: -187.282 Dist. restrs. and SS energy: 2.048 (S_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: 86 Temperature: 1.050000 Total energy: -2108.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.131143 (E_RNA) where: Base-Base interactions energy: -1458.048 where: short stacking energy: -609.332 Base-Backbone interact. energy: -1.546 local terms energy: -650.537324 where: bonds (distance) C4'-P energy: -112.134 bonds (distance) P-C4' energy: -108.152 flat angles C4'-P-C4' energy: -138.084 flat angles P-C4'-P energy: -90.970 tors. eta vs tors. theta energy: -201.197 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2031.047183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.373613 (E_RNA) where: Base-Base interactions energy: -1410.232 where: short stacking energy: -597.341 Base-Backbone interact. energy: 0.570 local terms energy: -623.711622 where: bonds (distance) C4'-P energy: -121.358 bonds (distance) P-C4' energy: -115.227 flat angles C4'-P-C4' energy: -122.243 flat angles P-C4'-P energy: -86.571 tors. eta vs tors. theta energy: -178.312 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1918.666955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.666955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.721616 (E_RNA) where: Base-Base interactions energy: -1352.422 where: short stacking energy: -559.266 Base-Backbone interact. energy: -1.079 local terms energy: -567.220590 where: bonds (distance) C4'-P energy: -108.502 bonds (distance) P-C4' energy: -106.598 flat angles C4'-P-C4' energy: -125.033 flat angles P-C4'-P energy: -67.261 tors. eta vs tors. theta energy: -159.827 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1883.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.147896 (E_RNA) where: Base-Base interactions energy: -1298.710 where: short stacking energy: -558.392 Base-Backbone interact. energy: -1.958 local terms energy: -584.480013 where: bonds (distance) C4'-P energy: -109.281 bonds (distance) P-C4' energy: -110.635 flat angles C4'-P-C4' energy: -134.912 flat angles P-C4'-P energy: -70.850 tors. eta vs tors. theta energy: -158.801 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1737.753161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.497553 (E_RNA) where: Base-Base interactions energy: -1184.980 where: short stacking energy: -501.373 Base-Backbone interact. energy: -4.065 local terms energy: -551.452218 where: bonds (distance) C4'-P energy: -107.308 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -113.314 flat angles P-C4'-P energy: -81.000 tors. eta vs tors. theta energy: -144.882 Dist. restrs. and SS energy: 2.744 (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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1678.827546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.827546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.431215 (E_RNA) where: Base-Base interactions energy: -1193.778 where: short stacking energy: -496.191 Base-Backbone interact. energy: 2.792 local terms energy: -490.445537 where: bonds (distance) C4'-P energy: -88.715 bonds (distance) P-C4' energy: -105.012 flat angles C4'-P-C4' energy: -105.386 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -134.749 Dist. restrs. and SS energy: 2.604 (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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1589.925552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.925552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.831646 (E_RNA) where: Base-Base interactions energy: -1106.825 where: short stacking energy: -452.902 Base-Backbone interact. energy: -0.214 local terms energy: -487.792938 where: bonds (distance) C4'-P energy: -103.179 bonds (distance) P-C4' energy: -83.214 flat angles C4'-P-C4' energy: -117.104 flat angles P-C4'-P energy: -68.819 tors. eta vs tors. theta energy: -115.477 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: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2286.149490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.149490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.048378 (E_RNA) where: Base-Base interactions energy: -1539.555 where: short stacking energy: -652.392 Base-Backbone interact. energy: -2.927 local terms energy: -745.566252 where: bonds (distance) C4'-P energy: -134.563 bonds (distance) P-C4' energy: -145.452 flat angles C4'-P-C4' energy: -151.332 flat angles P-C4'-P energy: -106.534 tors. eta vs tors. theta energy: -207.685 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2242.514452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.514452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.015817 (E_RNA) where: Base-Base interactions energy: -1569.869 where: short stacking energy: -649.418 Base-Backbone interact. energy: 2.006 local terms energy: -676.152617 where: bonds (distance) C4'-P energy: -127.496 bonds (distance) P-C4' energy: -116.583 flat angles C4'-P-C4' energy: -136.574 flat angles P-C4'-P energy: -96.474 tors. eta vs tors. theta energy: -199.025 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2193.181257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.181257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.760015 (E_RNA) where: Base-Base interactions energy: -1545.390 where: short stacking energy: -627.360 Base-Backbone interact. energy: -3.690 local terms energy: -645.680709 where: bonds (distance) C4'-P energy: -110.643 bonds (distance) P-C4' energy: -124.151 flat angles C4'-P-C4' energy: -124.542 flat angles P-C4'-P energy: -98.455 tors. eta vs tors. theta energy: -187.890 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2153.743848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.743848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.256061 (E_RNA) where: Base-Base interactions energy: -1488.584 where: short stacking energy: -603.822 Base-Backbone interact. energy: -0.156 local terms energy: -666.516214 where: bonds (distance) C4'-P energy: -106.749 bonds (distance) P-C4' energy: -130.962 flat angles C4'-P-C4' energy: -144.211 flat angles P-C4'-P energy: -89.581 tors. eta vs tors. theta energy: -195.012 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1985.192149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.192149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.475035 (E_RNA) where: Base-Base interactions energy: -1356.836 where: short stacking energy: -563.769 Base-Backbone interact. energy: -2.052 local terms energy: -628.587347 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -127.902 flat angles C4'-P-C4' energy: -136.527 flat angles P-C4'-P energy: -81.151 tors. eta vs tors. theta energy: -169.615 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1920.751182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.751182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.825760 (E_RNA) where: Base-Base interactions energy: -1315.725 where: short stacking energy: -535.724 Base-Backbone interact. energy: -0.059 local terms energy: -607.041635 where: bonds (distance) C4'-P energy: -114.673 bonds (distance) P-C4' energy: -110.870 flat angles C4'-P-C4' energy: -131.040 flat angles P-C4'-P energy: -86.310 tors. eta vs tors. theta energy: -164.150 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1885.397503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.397503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.001909 (E_RNA) where: Base-Base interactions energy: -1282.119 where: short stacking energy: -540.049 Base-Backbone interact. energy: -3.347 local terms energy: -601.535954 where: bonds (distance) C4'-P energy: -98.312 bonds (distance) P-C4' energy: -125.848 flat angles C4'-P-C4' energy: -130.213 flat angles P-C4'-P energy: -78.392 tors. eta vs tors. theta energy: -168.771 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1741.478679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.478679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.127816 (E_RNA) where: Base-Base interactions energy: -1214.057 where: short stacking energy: -498.815 Base-Backbone interact. energy: 5.954 local terms energy: -536.024593 where: bonds (distance) C4'-P energy: -94.924 bonds (distance) P-C4' energy: -103.689 flat angles C4'-P-C4' energy: -127.160 flat angles P-C4'-P energy: -76.812 tors. eta vs tors. theta energy: -133.440 Dist. restrs. and SS energy: 2.649 (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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1672.312890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.312890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.541455 (E_RNA) where: Base-Base interactions energy: -1166.921 where: short stacking energy: -485.615 Base-Backbone interact. energy: -0.663 local terms energy: -508.958071 where: bonds (distance) C4'-P energy: -104.612 bonds (distance) P-C4' energy: -95.693 flat angles C4'-P-C4' energy: -118.689 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -122.146 Dist. restrs. and SS energy: 4.229 (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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1586.999176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.999176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.115117 (E_RNA) where: Base-Base interactions energy: -1119.920 where: short stacking energy: -453.114 Base-Backbone interact. energy: 0.329 local terms energy: -470.525052 where: bonds (distance) C4'-P energy: -88.282 bonds (distance) P-C4' energy: -94.179 flat angles C4'-P-C4' energy: -97.332 flat angles P-C4'-P energy: -71.296 tors. eta vs tors. theta energy: -119.436 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2294.274138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.274138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.611601 (E_RNA) where: Base-Base interactions energy: -1599.196 where: short stacking energy: -657.300 Base-Backbone interact. energy: -3.015 local terms energy: -693.399993 where: bonds (distance) C4'-P energy: -119.715 bonds (distance) P-C4' energy: -126.209 flat angles C4'-P-C4' energy: -142.993 flat angles P-C4'-P energy: -100.617 tors. eta vs tors. theta energy: -203.866 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2248.120556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.120556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.246395 (E_RNA) where: Base-Base interactions energy: -1559.188 where: short stacking energy: -652.601 Base-Backbone interact. energy: -0.871 local terms energy: -690.187119 where: bonds (distance) C4'-P energy: -116.770 bonds (distance) P-C4' energy: -123.554 flat angles C4'-P-C4' energy: -150.884 flat angles P-C4'-P energy: -98.163 tors. eta vs tors. theta energy: -200.817 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2183.724348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.724348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.673056 (E_RNA) where: Base-Base interactions energy: -1538.903 where: short stacking energy: -659.527 Base-Backbone interact. energy: -1.910 local terms energy: -644.860712 where: bonds (distance) C4'-P energy: -100.580 bonds (distance) P-C4' energy: -117.338 flat angles C4'-P-C4' energy: -140.902 flat angles P-C4'-P energy: -97.507 tors. eta vs tors. theta energy: -188.533 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2109.167160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.167160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.045592 (E_RNA) where: Base-Base interactions energy: -1470.175 where: short stacking energy: -625.890 Base-Backbone interact. energy: -1.700 local terms energy: -639.170521 where: bonds (distance) C4'-P energy: -114.886 bonds (distance) P-C4' energy: -117.329 flat angles C4'-P-C4' energy: -133.462 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -186.490 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1987.225755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.225755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.318245 (E_RNA) where: Base-Base interactions energy: -1380.711 where: short stacking energy: -572.460 Base-Backbone interact. energy: -2.436 local terms energy: -606.171707 where: bonds (distance) C4'-P energy: -104.537 bonds (distance) P-C4' energy: -108.671 flat angles C4'-P-C4' energy: -132.779 flat angles P-C4'-P energy: -88.847 tors. eta vs tors. theta energy: -171.338 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1936.232401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.015067 (E_RNA) where: Base-Base interactions energy: -1318.102 where: short stacking energy: -552.782 Base-Backbone interact. energy: -1.126 local terms energy: -619.787594 where: bonds (distance) C4'-P energy: -110.279 bonds (distance) P-C4' energy: -117.219 flat angles C4'-P-C4' energy: -136.741 flat angles P-C4'-P energy: -84.169 tors. eta vs tors. theta energy: -171.380 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1858.298050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.298050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.719226 (E_RNA) where: Base-Base interactions energy: -1264.696 where: short stacking energy: -535.506 Base-Backbone interact. energy: -3.914 local terms energy: -591.109454 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -104.477 flat angles C4'-P-C4' energy: -122.121 flat angles P-C4'-P energy: -93.323 tors. eta vs tors. theta energy: -156.576 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1738.621373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.621373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.388097 (E_RNA) where: Base-Base interactions energy: -1198.011 where: short stacking energy: -495.457 Base-Backbone interact. energy: -2.378 local terms energy: -540.998878 where: bonds (distance) C4'-P energy: -98.881 bonds (distance) P-C4' energy: -117.814 flat angles C4'-P-C4' energy: -127.316 flat angles P-C4'-P energy: -65.732 tors. eta vs tors. theta energy: -131.256 Dist. restrs. and SS energy: 2.767 (S_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: 88 Temperature: 1.300000 Total energy: -1603.425379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.425379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.180830 (E_RNA) where: Base-Base interactions energy: -1154.675 where: short stacking energy: -469.904 Base-Backbone interact. energy: 1.510 local terms energy: -455.015788 where: bonds (distance) C4'-P energy: -83.381 bonds (distance) P-C4' energy: -94.283 flat angles C4'-P-C4' energy: -106.281 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -117.221 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1643.721986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.721986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.710404 (E_RNA) where: Base-Base interactions energy: -1129.126 where: short stacking energy: -472.951 Base-Backbone interact. energy: 3.341 local terms energy: -524.925071 where: bonds (distance) C4'-P energy: -96.082 bonds (distance) P-C4' energy: -113.947 flat angles C4'-P-C4' energy: -92.378 flat angles P-C4'-P energy: -83.183 tors. eta vs tors. theta energy: -139.335 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2315.547324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.547324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.996353 (E_RNA) where: Base-Base interactions energy: -1611.877 where: short stacking energy: -662.158 Base-Backbone interact. energy: 6.252 local terms energy: -711.371613 where: bonds (distance) C4'-P energy: -126.700 bonds (distance) P-C4' energy: -137.157 flat angles C4'-P-C4' energy: -144.248 flat angles P-C4'-P energy: -103.749 tors. eta vs tors. theta energy: -199.518 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2281.397902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.397902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.684455 (E_RNA) where: Base-Base interactions energy: -1575.338 where: short stacking energy: -665.717 Base-Backbone interact. energy: -3.238 local terms energy: -704.108348 where: bonds (distance) C4'-P energy: -119.664 bonds (distance) P-C4' energy: -134.394 flat angles C4'-P-C4' energy: -152.708 flat angles P-C4'-P energy: -106.345 tors. eta vs tors. theta energy: -190.997 Dist. restrs. and SS energy: 1.287 (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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2211.548313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.548313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.898997 (E_RNA) where: Base-Base interactions energy: -1520.740 where: short stacking energy: -659.089 Base-Backbone interact. energy: -4.727 local terms energy: -688.432365 where: bonds (distance) C4'-P energy: -120.991 bonds (distance) P-C4' energy: -130.220 flat angles C4'-P-C4' energy: -135.939 flat angles P-C4'-P energy: -106.910 tors. eta vs tors. theta energy: -194.372 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2123.034405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.034405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.260600 (E_RNA) where: Base-Base interactions energy: -1484.347 where: short stacking energy: -633.827 Base-Backbone interact. energy: -3.653 local terms energy: -637.260762 where: bonds (distance) C4'-P energy: -109.545 bonds (distance) P-C4' energy: -117.302 flat angles C4'-P-C4' energy: -133.387 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -186.226 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1983.823901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.823901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.569794 (E_RNA) where: Base-Base interactions energy: -1402.666 where: short stacking energy: -579.354 Base-Backbone interact. energy: -0.491 local terms energy: -581.412635 where: bonds (distance) C4'-P energy: -113.572 bonds (distance) P-C4' energy: -89.347 flat angles C4'-P-C4' energy: -118.670 flat angles P-C4'-P energy: -89.907 tors. eta vs tors. theta energy: -169.917 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1952.218577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.218577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.788789 (E_RNA) where: Base-Base interactions energy: -1385.066 where: short stacking energy: -596.591 Base-Backbone interact. energy: -4.016 local terms energy: -564.706230 where: bonds (distance) C4'-P energy: -107.582 bonds (distance) P-C4' energy: -96.575 flat angles C4'-P-C4' energy: -128.963 flat angles P-C4'-P energy: -66.659 tors. eta vs tors. theta energy: -164.927 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1882.281232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.281232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.601470 (E_RNA) where: Base-Base interactions energy: -1269.199 where: short stacking energy: -547.667 Base-Backbone interact. energy: 5.361 local terms energy: -621.763064 where: bonds (distance) C4'-P energy: -105.940 bonds (distance) P-C4' energy: -120.047 flat angles C4'-P-C4' energy: -134.135 flat angles P-C4'-P energy: -82.012 tors. eta vs tors. theta energy: -179.629 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1793.730536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.730536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.242804 (E_RNA) where: Base-Base interactions energy: -1265.587 where: short stacking energy: -510.599 Base-Backbone interact. energy: -1.019 local terms energy: -535.636349 where: bonds (distance) C4'-P energy: -101.763 bonds (distance) P-C4' energy: -97.092 flat angles C4'-P-C4' energy: -111.535 flat angles P-C4'-P energy: -77.839 tors. eta vs tors. theta energy: -147.407 Dist. restrs. and SS energy: 8.512 (S_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: 89 Temperature: 1.300000 Total energy: -1640.696025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.696025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.178162 (E_RNA) where: Base-Base interactions energy: -1154.617 where: short stacking energy: -474.249 Base-Backbone interact. energy: -0.891 local terms energy: -492.670138 where: bonds (distance) C4'-P energy: -82.222 bonds (distance) P-C4' energy: -103.164 flat angles C4'-P-C4' energy: -123.454 flat angles P-C4'-P energy: -60.802 tors. eta vs tors. theta energy: -123.027 Dist. restrs. and SS energy: 7.482 (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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1627.354534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.354534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.061765 (E_RNA) where: Base-Base interactions energy: -1117.774 where: short stacking energy: -472.017 Base-Backbone interact. energy: -3.273 local terms energy: -512.014349 where: bonds (distance) C4'-P energy: -93.520 bonds (distance) P-C4' energy: -101.743 flat angles C4'-P-C4' energy: -102.755 flat angles P-C4'-P energy: -87.722 tors. eta vs tors. theta energy: -126.275 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2265.229973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.229973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.250413 (E_RNA) where: Base-Base interactions energy: -1583.268 where: short stacking energy: -654.898 Base-Backbone interact. energy: -1.333 local terms energy: -682.649476 where: bonds (distance) C4'-P energy: -115.476 bonds (distance) P-C4' energy: -124.333 flat angles C4'-P-C4' energy: -148.382 flat angles P-C4'-P energy: -99.280 tors. eta vs tors. theta energy: -195.178 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2244.402987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.402987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.637375 (E_RNA) where: Base-Base interactions energy: -1583.661 where: short stacking energy: -669.240 Base-Backbone interact. energy: -4.883 local terms energy: -657.092510 where: bonds (distance) C4'-P energy: -92.655 bonds (distance) P-C4' energy: -128.957 flat angles C4'-P-C4' energy: -146.278 flat angles P-C4'-P energy: -87.238 tors. eta vs tors. theta energy: -201.964 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2175.811162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.914598 (E_RNA) where: Base-Base interactions energy: -1478.177 where: short stacking energy: -635.612 Base-Backbone interact. energy: 2.762 local terms energy: -702.499869 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -130.494 flat angles C4'-P-C4' energy: -139.121 flat angles P-C4'-P energy: -107.435 tors. eta vs tors. theta energy: -201.757 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2118.425484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.425484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.070008 (E_RNA) where: Base-Base interactions energy: -1483.976 where: short stacking energy: -625.957 Base-Backbone interact. energy: -0.772 local terms energy: -635.321242 where: bonds (distance) C4'-P energy: -106.634 bonds (distance) P-C4' energy: -123.187 flat angles C4'-P-C4' energy: -133.362 flat angles P-C4'-P energy: -88.091 tors. eta vs tors. theta energy: -184.047 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2010.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.816726 (E_RNA) where: Base-Base interactions energy: -1373.868 where: short stacking energy: -585.537 Base-Backbone interact. energy: -2.443 local terms energy: -638.505198 where: bonds (distance) C4'-P energy: -116.617 bonds (distance) P-C4' energy: -123.664 flat angles C4'-P-C4' energy: -132.011 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -173.984 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1948.039391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.039391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.170048 (E_RNA) where: Base-Base interactions energy: -1370.960 where: short stacking energy: -564.468 Base-Backbone interact. energy: 0.834 local terms energy: -580.043759 where: bonds (distance) C4'-P energy: -97.111 bonds (distance) P-C4' energy: -116.021 flat angles C4'-P-C4' energy: -125.911 flat angles P-C4'-P energy: -73.198 tors. eta vs tors. theta energy: -167.804 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1835.234052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.234052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.772289 (E_RNA) where: Base-Base interactions energy: -1273.353 where: short stacking energy: -555.592 Base-Backbone interact. energy: -0.506 local terms energy: -563.913185 where: bonds (distance) C4'-P energy: -113.268 bonds (distance) P-C4' energy: -91.461 flat angles C4'-P-C4' energy: -114.967 flat angles P-C4'-P energy: -90.548 tors. eta vs tors. theta energy: -153.669 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1724.292001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.292001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.938517 (E_RNA) where: Base-Base interactions energy: -1180.069 where: short stacking energy: -480.800 Base-Backbone interact. energy: -1.954 local terms energy: -544.915403 where: bonds (distance) C4'-P energy: -105.556 bonds (distance) P-C4' energy: -115.695 flat angles C4'-P-C4' energy: -117.386 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -152.401 Dist. restrs. and SS energy: 2.647 (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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1678.072273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.072273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.679442 (E_RNA) where: Base-Base interactions energy: -1165.877 where: short stacking energy: -466.504 Base-Backbone interact. energy: -1.509 local terms energy: -515.293523 where: bonds (distance) C4'-P energy: -97.537 bonds (distance) P-C4' energy: -97.990 flat angles C4'-P-C4' energy: -123.247 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -126.811 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1630.494305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.494305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.774460 (E_RNA) where: Base-Base interactions energy: -1135.408 where: short stacking energy: -485.312 Base-Backbone interact. energy: 2.285 local terms energy: -503.651972 where: bonds (distance) C4'-P energy: -82.271 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -128.306 flat angles P-C4'-P energy: -66.703 tors. eta vs tors. theta energy: -133.905 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2288.282279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.282279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.058251 (E_RNA) where: Base-Base interactions energy: -1579.165 where: short stacking energy: -662.477 Base-Backbone interact. energy: -1.870 local terms energy: -710.023621 where: bonds (distance) C4'-P energy: -121.926 bonds (distance) P-C4' energy: -140.685 flat angles C4'-P-C4' energy: -144.322 flat angles P-C4'-P energy: -109.448 tors. eta vs tors. theta energy: -193.642 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2252.625323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.625323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.658876 (E_RNA) where: Base-Base interactions energy: -1568.789 where: short stacking energy: -653.727 Base-Backbone interact. energy: -1.724 local terms energy: -684.145860 where: bonds (distance) C4'-P energy: -121.285 bonds (distance) P-C4' energy: -123.762 flat angles C4'-P-C4' energy: -140.218 flat angles P-C4'-P energy: -95.750 tors. eta vs tors. theta energy: -203.131 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2177.649744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.649744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.469982 (E_RNA) where: Base-Base interactions energy: -1501.503 where: short stacking energy: -642.981 Base-Backbone interact. energy: 5.311 local terms energy: -683.278700 where: bonds (distance) C4'-P energy: -126.322 bonds (distance) P-C4' energy: -131.389 flat angles C4'-P-C4' energy: -136.554 flat angles P-C4'-P energy: -87.655 tors. eta vs tors. theta energy: -201.359 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: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2112.254387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.254387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.102911 (E_RNA) where: Base-Base interactions energy: -1455.594 where: short stacking energy: -611.589 Base-Backbone interact. energy: -1.390 local terms energy: -657.119198 where: bonds (distance) C4'-P energy: -120.657 bonds (distance) P-C4' energy: -130.487 flat angles C4'-P-C4' energy: -129.794 flat angles P-C4'-P energy: -90.683 tors. eta vs tors. theta energy: -185.498 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2013.914502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.215887 (E_RNA) where: Base-Base interactions energy: -1380.987 where: short stacking energy: -594.635 Base-Backbone interact. energy: -1.668 local terms energy: -633.561713 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -113.732 flat angles C4'-P-C4' energy: -134.821 flat angles P-C4'-P energy: -100.182 tors. eta vs tors. theta energy: -166.258 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1931.285074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.285074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.263482 (E_RNA) where: Base-Base interactions energy: -1314.421 where: short stacking energy: -558.029 Base-Backbone interact. energy: 0.206 local terms energy: -619.047699 where: bonds (distance) C4'-P energy: -103.683 bonds (distance) P-C4' energy: -124.651 flat angles C4'-P-C4' energy: -133.840 flat angles P-C4'-P energy: -98.935 tors. eta vs tors. theta energy: -157.939 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1894.540060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.540060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.359775 (E_RNA) where: Base-Base interactions energy: -1304.643 where: short stacking energy: -537.571 Base-Backbone interact. energy: -0.530 local terms energy: -591.187341 where: bonds (distance) C4'-P energy: -96.601 bonds (distance) P-C4' energy: -127.521 flat angles C4'-P-C4' energy: -129.379 flat angles P-C4'-P energy: -74.402 tors. eta vs tors. theta energy: -163.285 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1743.798813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.798813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.688089 (E_RNA) where: Base-Base interactions energy: -1206.579 where: short stacking energy: -510.463 Base-Backbone interact. energy: 0.761 local terms energy: -540.869733 where: bonds (distance) C4'-P energy: -96.926 bonds (distance) P-C4' energy: -106.772 flat angles C4'-P-C4' energy: -110.793 flat angles P-C4'-P energy: -82.254 tors. eta vs tors. theta energy: -144.126 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1674.501324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.501324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.382163 (E_RNA) where: Base-Base interactions energy: -1179.827 where: short stacking energy: -492.305 Base-Backbone interact. energy: 0.080 local terms energy: -499.635057 where: bonds (distance) C4'-P energy: -92.226 bonds (distance) P-C4' energy: -99.391 flat angles C4'-P-C4' energy: -104.629 flat angles P-C4'-P energy: -73.360 tors. eta vs tors. theta energy: -130.029 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1545.578558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.578558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.746469 (E_RNA) where: Base-Base interactions energy: -1100.530 where: short stacking energy: -462.066 Base-Backbone interact. energy: 0.469 local terms energy: -453.685386 where: bonds (distance) C4'-P energy: -80.119 bonds (distance) P-C4' energy: -99.393 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -110.262 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2284.355925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.355925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.773389 (E_RNA) where: Base-Base interactions energy: -1563.401 where: short stacking energy: -663.812 Base-Backbone interact. energy: -0.284 local terms energy: -722.088075 where: bonds (distance) C4'-P energy: -130.679 bonds (distance) P-C4' energy: -126.804 flat angles C4'-P-C4' energy: -146.346 flat angles P-C4'-P energy: -111.044 tors. eta vs tors. theta energy: -207.215 Dist. restrs. and SS energy: 1.417 (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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2265.835463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.835463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.057213 (E_RNA) where: Base-Base interactions energy: -1587.553 where: short stacking energy: -654.866 Base-Backbone interact. energy: -1.339 local terms energy: -678.164877 where: bonds (distance) C4'-P energy: -121.982 bonds (distance) P-C4' energy: -120.848 flat angles C4'-P-C4' energy: -153.778 flat angles P-C4'-P energy: -86.507 tors. eta vs tors. theta energy: -195.051 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2167.247271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.247271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.257767 (E_RNA) where: Base-Base interactions energy: -1507.284 where: short stacking energy: -635.797 Base-Backbone interact. energy: -3.684 local terms energy: -658.289307 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -125.274 flat angles C4'-P-C4' energy: -136.720 flat angles P-C4'-P energy: -81.918 tors. eta vs tors. theta energy: -193.422 Dist. restrs. and SS energy: 2.010 (S_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: 92 Temperature: 1.050000 Total energy: -2107.678028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.678028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.891705 (E_RNA) where: Base-Base interactions energy: -1477.178 where: short stacking energy: -623.033 Base-Backbone interact. energy: -0.857 local terms energy: -630.856119 where: bonds (distance) C4'-P energy: -106.576 bonds (distance) P-C4' energy: -106.997 flat angles C4'-P-C4' energy: -133.999 flat angles P-C4'-P energy: -94.762 tors. eta vs tors. theta energy: -188.521 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1978.715936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.715936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.500552 (E_RNA) where: Base-Base interactions energy: -1344.715 where: short stacking energy: -569.605 Base-Backbone interact. energy: -2.742 local terms energy: -633.043350 where: bonds (distance) C4'-P energy: -115.708 bonds (distance) P-C4' energy: -121.367 flat angles C4'-P-C4' energy: -121.318 flat angles P-C4'-P energy: -102.664 tors. eta vs tors. theta energy: -171.986 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1915.775333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.775333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.960161 (E_RNA) where: Base-Base interactions energy: -1341.746 where: short stacking energy: -548.602 Base-Backbone interact. energy: -0.234 local terms energy: -574.980161 where: bonds (distance) C4'-P energy: -108.239 bonds (distance) P-C4' energy: -111.345 flat angles C4'-P-C4' energy: -121.633 flat angles P-C4'-P energy: -66.380 tors. eta vs tors. theta energy: -167.384 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1868.701004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.701004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.060320 (E_RNA) where: Base-Base interactions energy: -1310.793 where: short stacking energy: -561.825 Base-Backbone interact. energy: -3.482 local terms energy: -560.785646 where: bonds (distance) C4'-P energy: -98.628 bonds (distance) P-C4' energy: -92.037 flat angles C4'-P-C4' energy: -124.045 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -165.400 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1797.459818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.459818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.528511 (E_RNA) where: Base-Base interactions energy: -1255.518 where: short stacking energy: -533.518 Base-Backbone interact. energy: 1.271 local terms energy: -547.281518 where: bonds (distance) C4'-P energy: -85.240 bonds (distance) P-C4' energy: -104.078 flat angles C4'-P-C4' energy: -117.973 flat angles P-C4'-P energy: -84.061 tors. eta vs tors. theta energy: -155.930 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1683.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.127647 (E_RNA) where: Base-Base interactions energy: -1178.800 where: short stacking energy: -472.665 Base-Backbone interact. energy: -5.302 local terms energy: -502.025887 where: bonds (distance) C4'-P energy: -96.981 bonds (distance) P-C4' energy: -103.310 flat angles C4'-P-C4' energy: -97.691 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -130.859 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1626.989677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.989677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.026845 (E_RNA) where: Base-Base interactions energy: -1109.067 where: short stacking energy: -453.083 Base-Backbone interact. energy: -1.916 local terms energy: -527.043640 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -102.413 flat angles C4'-P-C4' energy: -124.119 flat angles P-C4'-P energy: -66.582 tors. eta vs tors. theta energy: -126.767 Dist. restrs. and SS energy: 11.037 (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: 93 Temperature: 0.900000 Total energy: -2263.927903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.927903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.288975 (E_RNA) where: Base-Base interactions energy: -1559.188 where: short stacking energy: -661.196 Base-Backbone interact. energy: -4.195 local terms energy: -701.906504 where: bonds (distance) C4'-P energy: -133.286 bonds (distance) P-C4' energy: -124.221 flat angles C4'-P-C4' energy: -145.604 flat angles P-C4'-P energy: -101.764 tors. eta vs tors. theta energy: -197.031 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: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2277.902863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.902863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.308354 (E_RNA) where: Base-Base interactions energy: -1601.873 where: short stacking energy: -664.797 Base-Backbone interact. energy: -2.822 local terms energy: -674.612967 where: bonds (distance) C4'-P energy: -112.780 bonds (distance) P-C4' energy: -125.502 flat angles C4'-P-C4' energy: -143.200 flat angles P-C4'-P energy: -91.119 tors. eta vs tors. theta energy: -202.011 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2183.170097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.170097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.623434 (E_RNA) where: Base-Base interactions energy: -1518.324 where: short stacking energy: -647.540 Base-Backbone interact. energy: -1.749 local terms energy: -664.550832 where: bonds (distance) C4'-P energy: -120.563 bonds (distance) P-C4' energy: -120.468 flat angles C4'-P-C4' energy: -136.305 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -191.722 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2118.778627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.778627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.791049 (E_RNA) where: Base-Base interactions energy: -1475.321 where: short stacking energy: -611.082 Base-Backbone interact. energy: -2.668 local terms energy: -642.801881 where: bonds (distance) C4'-P energy: -121.278 bonds (distance) P-C4' energy: -106.083 flat angles C4'-P-C4' energy: -142.556 flat angles P-C4'-P energy: -89.022 tors. eta vs tors. theta energy: -183.862 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1953.774671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.774671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.863145 (E_RNA) where: Base-Base interactions energy: -1335.560 where: short stacking energy: -587.000 Base-Backbone interact. energy: -2.316 local terms energy: -617.986592 where: bonds (distance) C4'-P energy: -117.717 bonds (distance) P-C4' energy: -122.094 flat angles C4'-P-C4' energy: -129.211 flat angles P-C4'-P energy: -77.457 tors. eta vs tors. theta energy: -171.508 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1917.920816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.920816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.159402 (E_RNA) where: Base-Base interactions energy: -1323.832 where: short stacking energy: -561.761 Base-Backbone interact. energy: -2.700 local terms energy: -594.627000 where: bonds (distance) C4'-P energy: -104.576 bonds (distance) P-C4' energy: -108.301 flat angles C4'-P-C4' energy: -127.872 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -164.971 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1834.267893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.267893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.393965 (E_RNA) where: Base-Base interactions energy: -1267.247 where: short stacking energy: -519.870 Base-Backbone interact. energy: 5.442 local terms energy: -574.589019 where: bonds (distance) C4'-P energy: -116.932 bonds (distance) P-C4' energy: -95.458 flat angles C4'-P-C4' energy: -136.242 flat angles P-C4'-P energy: -81.729 tors. eta vs tors. theta energy: -144.228 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1775.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.215905 (E_RNA) where: Base-Base interactions energy: -1241.321 where: short stacking energy: -509.948 Base-Backbone interact. energy: -6.106 local terms energy: -529.788328 where: bonds (distance) C4'-P energy: -112.535 bonds (distance) P-C4' energy: -95.902 flat angles C4'-P-C4' energy: -105.619 flat angles P-C4'-P energy: -68.967 tors. eta vs tors. theta energy: -146.764 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1659.692495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.692495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.854697 (E_RNA) where: Base-Base interactions energy: -1157.082 where: short stacking energy: -462.794 Base-Backbone interact. energy: 5.447 local terms energy: -513.220280 where: bonds (distance) C4'-P energy: -101.803 bonds (distance) P-C4' energy: -94.237 flat angles C4'-P-C4' energy: -116.321 flat angles P-C4'-P energy: -70.532 tors. eta vs tors. theta energy: -130.327 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1620.133888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.133888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.603281 (E_RNA) where: Base-Base interactions energy: -1119.102 where: short stacking energy: -453.829 Base-Backbone interact. energy: 4.619 local terms energy: -512.119919 where: bonds (distance) C4'-P energy: -99.878 bonds (distance) P-C4' energy: -104.357 flat angles C4'-P-C4' energy: -112.788 flat angles P-C4'-P energy: -62.557 tors. eta vs tors. theta energy: -132.540 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2299.868075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.868075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.335390 (E_RNA) where: Base-Base interactions energy: -1597.706 where: short stacking energy: -661.355 Base-Backbone interact. energy: -5.272 local terms energy: -698.357172 where: bonds (distance) C4'-P energy: -127.627 bonds (distance) P-C4' energy: -124.157 flat angles C4'-P-C4' energy: -137.621 flat angles P-C4'-P energy: -105.010 tors. eta vs tors. theta energy: -203.943 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2210.341742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.341742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.468340 (E_RNA) where: Base-Base interactions energy: -1545.758 where: short stacking energy: -640.163 Base-Backbone interact. energy: -3.530 local terms energy: -662.180016 where: bonds (distance) C4'-P energy: -123.254 bonds (distance) P-C4' energy: -100.427 flat angles C4'-P-C4' energy: -151.783 flat angles P-C4'-P energy: -92.556 tors. eta vs tors. theta energy: -194.161 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2182.039330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.039330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.047195 (E_RNA) where: Base-Base interactions energy: -1542.656 where: short stacking energy: -637.988 Base-Backbone interact. energy: -3.095 local terms energy: -637.295840 where: bonds (distance) C4'-P energy: -107.370 bonds (distance) P-C4' energy: -122.697 flat angles C4'-P-C4' energy: -131.807 flat angles P-C4'-P energy: -96.287 tors. eta vs tors. theta energy: -179.135 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2117.844873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.844873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.065264 (E_RNA) where: Base-Base interactions energy: -1487.731 where: short stacking energy: -628.258 Base-Backbone interact. energy: -2.303 local terms energy: -630.031591 where: bonds (distance) C4'-P energy: -105.628 bonds (distance) P-C4' energy: -138.038 flat angles C4'-P-C4' energy: -127.459 flat angles P-C4'-P energy: -67.193 tors. eta vs tors. theta energy: -191.713 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2003.977814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.977814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.790640 (E_RNA) where: Base-Base interactions energy: -1386.448 where: short stacking energy: -598.239 Base-Backbone interact. energy: -1.215 local terms energy: -619.128013 where: bonds (distance) C4'-P energy: -94.676 bonds (distance) P-C4' energy: -108.474 flat angles C4'-P-C4' energy: -143.227 flat angles P-C4'-P energy: -97.046 tors. eta vs tors. theta energy: -175.705 Dist. restrs. and SS energy: 2.813 (S_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: -1894.712537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.712537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.246068 (E_RNA) where: Base-Base interactions energy: -1279.888 where: short stacking energy: -524.624 Base-Backbone interact. energy: -1.031 local terms energy: -615.326693 where: bonds (distance) C4'-P energy: -108.385 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -133.605 flat angles P-C4'-P energy: -97.708 tors. eta vs tors. theta energy: -154.569 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1849.575221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.575221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.508677 (E_RNA) where: Base-Base interactions energy: -1274.925 where: short stacking energy: -529.135 Base-Backbone interact. energy: -2.322 local terms energy: -575.261280 where: bonds (distance) C4'-P energy: -104.412 bonds (distance) P-C4' energy: -86.589 flat angles C4'-P-C4' energy: -128.228 flat angles P-C4'-P energy: -92.759 tors. eta vs tors. theta energy: -163.273 Dist. restrs. and SS energy: 2.933 (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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1775.755913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.755913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.116365 (E_RNA) where: Base-Base interactions energy: -1274.122 where: short stacking energy: -527.474 Base-Backbone interact. energy: 1.493 local terms energy: -506.487448 where: bonds (distance) C4'-P energy: -90.732 bonds (distance) P-C4' energy: -96.573 flat angles C4'-P-C4' energy: -106.690 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -147.941 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1734.359193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.359193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.641963 (E_RNA) where: Base-Base interactions energy: -1224.491 where: short stacking energy: -498.758 Base-Backbone interact. energy: 2.716 local terms energy: -514.866488 where: bonds (distance) C4'-P energy: -99.729 bonds (distance) P-C4' energy: -92.785 flat angles C4'-P-C4' energy: -108.540 flat angles P-C4'-P energy: -72.895 tors. eta vs tors. theta energy: -140.919 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1616.789850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.789850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.006170 (E_RNA) where: Base-Base interactions energy: -1116.942 where: short stacking energy: -465.085 Base-Backbone interact. energy: 1.110 local terms energy: -504.174633 where: bonds (distance) C4'-P energy: -111.715 bonds (distance) P-C4' energy: -100.991 flat angles C4'-P-C4' energy: -106.727 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -119.458 Dist. restrs. and SS energy: 3.216 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2282.188333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.188333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.647070 (E_RNA) where: Base-Base interactions energy: -1586.133 where: short stacking energy: -650.506 Base-Backbone interact. energy: -2.443 local terms energy: -695.070639 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -115.865 flat angles C4'-P-C4' energy: -133.656 flat angles P-C4'-P energy: -115.783 tors. eta vs tors. theta energy: -207.756 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2234.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.597756 (E_RNA) where: Base-Base interactions energy: -1575.440 where: short stacking energy: -652.168 Base-Backbone interact. energy: -1.438 local terms energy: -658.719154 where: bonds (distance) C4'-P energy: -121.394 bonds (distance) P-C4' energy: -125.909 flat angles C4'-P-C4' energy: -134.432 flat angles P-C4'-P energy: -92.441 tors. eta vs tors. theta energy: -184.543 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2183.741299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.741299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.253222 (E_RNA) where: Base-Base interactions energy: -1489.612 where: short stacking energy: -622.820 Base-Backbone interact. energy: 0.450 local terms energy: -696.091793 where: bonds (distance) C4'-P energy: -140.069 bonds (distance) P-C4' energy: -128.273 flat angles C4'-P-C4' energy: -139.476 flat angles P-C4'-P energy: -99.475 tors. eta vs tors. theta energy: -188.797 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2109.223438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.223438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.156990 (E_RNA) where: Base-Base interactions energy: -1499.574 where: short stacking energy: -601.119 Base-Backbone interact. energy: -3.795 local terms energy: -606.788072 where: bonds (distance) C4'-P energy: -108.013 bonds (distance) P-C4' energy: -109.154 flat angles C4'-P-C4' energy: -119.485 flat angles P-C4'-P energy: -90.494 tors. eta vs tors. theta energy: -179.642 Dist. restrs. and SS energy: 0.934 (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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1988.093599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.093599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.482630 (E_RNA) where: Base-Base interactions energy: -1388.050 where: short stacking energy: -572.214 Base-Backbone interact. energy: 5.009 local terms energy: -606.441462 where: bonds (distance) C4'-P energy: -100.844 bonds (distance) P-C4' energy: -115.379 flat angles C4'-P-C4' energy: -133.080 flat angles P-C4'-P energy: -79.391 tors. eta vs tors. theta energy: -177.748 Dist. restrs. and SS energy: 1.389 (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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1925.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.457126 (E_RNA) where: Base-Base interactions energy: -1308.690 where: short stacking energy: -558.847 Base-Backbone interact. energy: -3.449 local terms energy: -616.317803 where: bonds (distance) C4'-P energy: -111.487 bonds (distance) P-C4' energy: -127.771 flat angles C4'-P-C4' energy: -132.666 flat angles P-C4'-P energy: -78.044 tors. eta vs tors. theta energy: -166.350 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1817.523165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.523165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.422628 (E_RNA) where: Base-Base interactions energy: -1286.067 where: short stacking energy: -533.406 Base-Backbone interact. energy: 0.191 local terms energy: -534.546517 where: bonds (distance) C4'-P energy: -89.507 bonds (distance) P-C4' energy: -87.161 flat angles C4'-P-C4' energy: -120.773 flat angles P-C4'-P energy: -84.557 tors. eta vs tors. theta energy: -152.549 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1823.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.186532 (E_RNA) where: Base-Base interactions energy: -1263.272 where: short stacking energy: -516.072 Base-Backbone interact. energy: 2.055 local terms energy: -563.970122 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -100.673 flat angles C4'-P-C4' energy: -121.892 flat angles P-C4'-P energy: -81.714 tors. eta vs tors. theta energy: -161.137 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1691.954995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.954995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.749505 (E_RNA) where: Base-Base interactions energy: -1187.763 where: short stacking energy: -487.339 Base-Backbone interact. energy: 1.486 local terms energy: -509.472544 where: bonds (distance) C4'-P energy: -79.340 bonds (distance) P-C4' energy: -111.105 flat angles C4'-P-C4' energy: -115.125 flat angles P-C4'-P energy: -67.093 tors. eta vs tors. theta energy: -136.810 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1618.129850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.129850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.671415 (E_RNA) where: Base-Base interactions energy: -1140.814 where: short stacking energy: -469.970 Base-Backbone interact. energy: -0.250 local terms energy: -481.607073 where: bonds (distance) C4'-P energy: -92.804 bonds (distance) P-C4' energy: -90.090 flat angles C4'-P-C4' energy: -108.788 flat angles P-C4'-P energy: -76.242 tors. eta vs tors. theta energy: -113.682 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2271.646085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.646085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.993800 (E_RNA) where: Base-Base interactions energy: -1583.604 where: short stacking energy: -665.603 Base-Backbone interact. energy: -2.763 local terms energy: -686.626313 where: bonds (distance) C4'-P energy: -123.854 bonds (distance) P-C4' energy: -123.225 flat angles C4'-P-C4' energy: -143.475 flat angles P-C4'-P energy: -105.289 tors. eta vs tors. theta energy: -190.783 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2219.094026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.734746 (E_RNA) where: Base-Base interactions energy: -1531.031 where: short stacking energy: -648.080 Base-Backbone interact. energy: -3.840 local terms energy: -685.863771 where: bonds (distance) C4'-P energy: -117.644 bonds (distance) P-C4' energy: -129.033 flat angles C4'-P-C4' energy: -142.800 flat angles P-C4'-P energy: -104.092 tors. eta vs tors. theta energy: -192.295 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2176.921986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.921986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.364988 (E_RNA) where: Base-Base interactions energy: -1509.872 where: short stacking energy: -632.370 Base-Backbone interact. energy: -1.181 local terms energy: -668.312083 where: bonds (distance) C4'-P energy: -114.026 bonds (distance) P-C4' energy: -115.870 flat angles C4'-P-C4' energy: -147.068 flat angles P-C4'-P energy: -89.057 tors. eta vs tors. theta energy: -202.292 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2120.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.811951 (E_RNA) where: Base-Base interactions energy: -1487.040 where: short stacking energy: -622.867 Base-Backbone interact. energy: -1.289 local terms energy: -634.483378 where: bonds (distance) C4'-P energy: -109.429 bonds (distance) P-C4' energy: -123.036 flat angles C4'-P-C4' energy: -134.497 flat angles P-C4'-P energy: -83.320 tors. eta vs tors. theta energy: -184.201 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1993.430306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.430306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.187488 (E_RNA) where: Base-Base interactions energy: -1384.738 where: short stacking energy: -584.583 Base-Backbone interact. energy: -2.006 local terms energy: -608.443361 where: bonds (distance) C4'-P energy: -119.650 bonds (distance) P-C4' energy: -96.527 flat angles C4'-P-C4' energy: -126.258 flat angles P-C4'-P energy: -88.801 tors. eta vs tors. theta energy: -177.208 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1938.958592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.958592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.914433 (E_RNA) where: Base-Base interactions energy: -1330.699 where: short stacking energy: -580.106 Base-Backbone interact. energy: -1.811 local terms energy: -607.404648 where: bonds (distance) C4'-P energy: -103.141 bonds (distance) P-C4' energy: -120.716 flat angles C4'-P-C4' energy: -135.347 flat angles P-C4'-P energy: -75.495 tors. eta vs tors. theta energy: -172.706 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1831.557321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.557321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.018333 (E_RNA) where: Base-Base interactions energy: -1273.833 where: short stacking energy: -537.988 Base-Backbone interact. energy: -0.283 local terms energy: -560.903036 where: bonds (distance) C4'-P energy: -106.211 bonds (distance) P-C4' energy: -103.265 flat angles C4'-P-C4' energy: -117.900 flat angles P-C4'-P energy: -79.591 tors. eta vs tors. theta energy: -153.936 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1837.779904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.779904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.243238 (E_RNA) where: Base-Base interactions energy: -1260.022 where: short stacking energy: -503.980 Base-Backbone interact. energy: 1.499 local terms energy: -582.720413 where: bonds (distance) C4'-P energy: -110.454 bonds (distance) P-C4' energy: -110.724 flat angles C4'-P-C4' energy: -133.349 flat angles P-C4'-P energy: -77.835 tors. eta vs tors. theta energy: -150.359 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1693.866124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.866124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.069448 (E_RNA) where: Base-Base interactions energy: -1168.758 where: short stacking energy: -500.050 Base-Backbone interact. energy: -0.556 local terms energy: -529.755425 where: bonds (distance) C4'-P energy: -95.999 bonds (distance) P-C4' energy: -100.583 flat angles C4'-P-C4' energy: -118.345 flat angles P-C4'-P energy: -75.763 tors. eta vs tors. theta energy: -139.066 Dist. restrs. and SS energy: 5.203 (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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1657.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.271610 (E_RNA) where: Base-Base interactions energy: -1140.804 where: short stacking energy: -457.992 Base-Backbone interact. energy: -2.862 local terms energy: -517.606033 where: bonds (distance) C4'-P energy: -96.792 bonds (distance) P-C4' energy: -90.434 flat angles C4'-P-C4' energy: -124.032 flat angles P-C4'-P energy: -67.878 tors. eta vs tors. theta energy: -138.470 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2307.272309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.272309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.306145 (E_RNA) where: Base-Base interactions energy: -1604.860 where: short stacking energy: -667.522 Base-Backbone interact. energy: -4.514 local terms energy: -698.932280 where: bonds (distance) C4'-P energy: -113.661 bonds (distance) P-C4' energy: -119.833 flat angles C4'-P-C4' energy: -151.223 flat angles P-C4'-P energy: -113.102 tors. eta vs tors. theta energy: -201.114 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2227.212680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.212680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.716625 (E_RNA) where: Base-Base interactions energy: -1552.834 where: short stacking energy: -673.409 Base-Backbone interact. energy: -4.144 local terms energy: -671.738613 where: bonds (distance) C4'-P energy: -120.429 bonds (distance) P-C4' energy: -111.504 flat angles C4'-P-C4' energy: -147.167 flat angles P-C4'-P energy: -99.159 tors. eta vs tors. theta energy: -193.479 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2169.742171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.742171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.091374 (E_RNA) where: Base-Base interactions energy: -1526.509 where: short stacking energy: -636.798 Base-Backbone interact. energy: -2.460 local terms energy: -642.123170 where: bonds (distance) C4'-P energy: -105.934 bonds (distance) P-C4' energy: -103.715 flat angles C4'-P-C4' energy: -142.029 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -195.160 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2137.088866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.088866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.756781 (E_RNA) where: Base-Base interactions energy: -1488.686 where: short stacking energy: -620.575 Base-Backbone interact. energy: 0.014 local terms energy: -650.084394 where: bonds (distance) C4'-P energy: -129.223 bonds (distance) P-C4' energy: -106.231 flat angles C4'-P-C4' energy: -129.241 flat angles P-C4'-P energy: -94.829 tors. eta vs tors. theta energy: -190.560 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1978.136004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.136004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.662008 (E_RNA) where: Base-Base interactions energy: -1352.520 where: short stacking energy: -575.751 Base-Backbone interact. energy: -3.677 local terms energy: -624.464741 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -108.425 flat angles C4'-P-C4' energy: -129.782 flat angles P-C4'-P energy: -88.629 tors. eta vs tors. theta energy: -173.787 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: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1923.133517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.133517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.573401 (E_RNA) where: Base-Base interactions energy: -1312.620 where: short stacking energy: -555.538 Base-Backbone interact. energy: -3.630 local terms energy: -609.323447 where: bonds (distance) C4'-P energy: -120.931 bonds (distance) P-C4' energy: -110.323 flat angles C4'-P-C4' energy: -125.731 flat angles P-C4'-P energy: -94.872 tors. eta vs tors. theta energy: -157.466 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1870.730692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.730692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.021199 (E_RNA) where: Base-Base interactions energy: -1312.140 where: short stacking energy: -520.198 Base-Backbone interact. energy: -2.884 local terms energy: -556.996935 where: bonds (distance) C4'-P energy: -106.142 bonds (distance) P-C4' energy: -103.918 flat angles C4'-P-C4' energy: -125.107 flat angles P-C4'-P energy: -80.608 tors. eta vs tors. theta energy: -141.221 Dist. restrs. and SS energy: 1.291 (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: 97 Temperature: 1.250000 Total energy: -1771.944086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.266635 (E_RNA) where: Base-Base interactions energy: -1216.146 where: short stacking energy: -499.130 Base-Backbone interact. energy: 2.438 local terms energy: -560.558543 where: bonds (distance) C4'-P energy: -105.875 bonds (distance) P-C4' energy: -101.573 flat angles C4'-P-C4' energy: -128.199 flat angles P-C4'-P energy: -76.166 tors. eta vs tors. theta energy: -148.746 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1694.079406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.079406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.054861 (E_RNA) where: Base-Base interactions energy: -1166.243 where: short stacking energy: -502.046 Base-Backbone interact. energy: -0.552 local terms energy: -536.259886 where: bonds (distance) C4'-P energy: -88.081 bonds (distance) P-C4' energy: -117.925 flat angles C4'-P-C4' energy: -120.526 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -139.874 Dist. restrs. and SS energy: 8.975 (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: 97 Temperature: 1.350000 Total energy: -1589.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.767547 (E_RNA) where: Base-Base interactions energy: -1108.310 where: short stacking energy: -442.368 Base-Backbone interact. energy: -0.748 local terms energy: -485.710076 where: bonds (distance) C4'-P energy: -72.385 bonds (distance) P-C4' energy: -100.207 flat angles C4'-P-C4' energy: -112.119 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -122.488 Dist. restrs. and SS energy: 5.149 (S_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: -2308.539676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.539676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.287604 (E_RNA) where: Base-Base interactions energy: -1587.209 where: short stacking energy: -662.705 Base-Backbone interact. energy: -1.702 local terms energy: -721.376294 where: bonds (distance) C4'-P energy: -130.801 bonds (distance) P-C4' energy: -138.661 flat angles C4'-P-C4' energy: -153.746 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -197.231 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2261.513792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.513792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.543939 (E_RNA) where: Base-Base interactions energy: -1573.467 where: short stacking energy: -665.851 Base-Backbone interact. energy: -2.401 local terms energy: -686.675778 where: bonds (distance) C4'-P energy: -124.671 bonds (distance) P-C4' energy: -121.165 flat angles C4'-P-C4' energy: -154.786 flat angles P-C4'-P energy: -94.033 tors. eta vs tors. theta energy: -192.020 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2148.002505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.002505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.504253 (E_RNA) where: Base-Base interactions energy: -1487.054 where: short stacking energy: -633.679 Base-Backbone interact. energy: -0.611 local terms energy: -661.839049 where: bonds (distance) C4'-P energy: -129.081 bonds (distance) P-C4' energy: -107.945 flat angles C4'-P-C4' energy: -137.723 flat angles P-C4'-P energy: -90.947 tors. eta vs tors. theta energy: -196.144 Dist. restrs. and SS energy: 1.502 (S_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: 98 Temperature: 1.050000 Total energy: -2109.034155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.034155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.448829 (E_RNA) where: Base-Base interactions energy: -1483.500 where: short stacking energy: -605.466 Base-Backbone interact. energy: -4.690 local terms energy: -622.258401 where: bonds (distance) C4'-P energy: -111.627 bonds (distance) P-C4' energy: -110.058 flat angles C4'-P-C4' energy: -140.504 flat angles P-C4'-P energy: -76.504 tors. eta vs tors. theta energy: -183.564 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2011.567411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.567411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.871992 (E_RNA) where: Base-Base interactions energy: -1377.190 where: short stacking energy: -603.831 Base-Backbone interact. energy: 0.824 local terms energy: -637.506069 where: bonds (distance) C4'-P energy: -109.961 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -139.116 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -185.945 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1937.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.774436 (E_RNA) where: Base-Base interactions energy: -1340.979 where: short stacking energy: -559.873 Base-Backbone interact. energy: 0.265 local terms energy: -600.060566 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -108.683 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -88.922 tors. eta vs tors. theta energy: -165.530 Dist. restrs. and SS energy: 3.341 (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: 98 Temperature: 1.200000 Total energy: -1824.475297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.475297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.032092 (E_RNA) where: Base-Base interactions energy: -1233.891 where: short stacking energy: -535.007 Base-Backbone interact. energy: -1.305 local terms energy: -591.835758 where: bonds (distance) C4'-P energy: -106.971 bonds (distance) P-C4' energy: -102.769 flat angles C4'-P-C4' energy: -126.209 flat angles P-C4'-P energy: -90.523 tors. eta vs tors. theta energy: -165.363 Dist. restrs. and SS energy: 2.557 (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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1792.490926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.490926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.860979 (E_RNA) where: Base-Base interactions energy: -1243.931 where: short stacking energy: -502.829 Base-Backbone interact. energy: -2.140 local terms energy: -547.790252 where: bonds (distance) C4'-P energy: -104.469 bonds (distance) P-C4' energy: -105.191 flat angles C4'-P-C4' energy: -110.747 flat angles P-C4'-P energy: -81.271 tors. eta vs tors. theta energy: -146.112 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1747.645740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.645740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.939968 (E_RNA) where: Base-Base interactions energy: -1206.035 where: short stacking energy: -507.957 Base-Backbone interact. energy: -1.482 local terms energy: -543.423158 where: bonds (distance) C4'-P energy: -94.994 bonds (distance) P-C4' energy: -97.957 flat angles C4'-P-C4' energy: -127.280 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -153.052 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1602.412077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.412077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.106063 (E_RNA) where: Base-Base interactions energy: -1133.215 where: short stacking energy: -465.586 Base-Backbone interact. energy: -4.665 local terms energy: -467.225787 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -105.064 flat angles C4'-P-C4' energy: -107.761 flat angles P-C4'-P energy: -67.299 tors. eta vs tors. theta energy: -118.249 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2308.402891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.402891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.375812 (E_RNA) where: Base-Base interactions energy: -1601.712 where: short stacking energy: -679.788 Base-Backbone interact. energy: -3.609 local terms energy: -705.055103 where: bonds (distance) C4'-P energy: -140.119 bonds (distance) P-C4' energy: -135.823 flat angles C4'-P-C4' energy: -142.231 flat angles P-C4'-P energy: -93.624 tors. eta vs tors. theta energy: -193.258 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2243.371977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.371977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.005186 (E_RNA) where: Base-Base interactions energy: -1583.663 where: short stacking energy: -649.003 Base-Backbone interact. energy: -1.490 local terms energy: -659.852379 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -109.312 flat angles C4'-P-C4' energy: -140.733 flat angles P-C4'-P energy: -94.740 tors. eta vs tors. theta energy: -192.179 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2151.110880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.110880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.260416 (E_RNA) where: Base-Base interactions energy: -1514.875 where: short stacking energy: -632.691 Base-Backbone interact. energy: -2.378 local terms energy: -635.007505 where: bonds (distance) C4'-P energy: -112.307 bonds (distance) P-C4' energy: -110.112 flat angles C4'-P-C4' energy: -129.375 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -196.969 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2140.693167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.693167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.260972 (E_RNA) where: Base-Base interactions energy: -1483.604 where: short stacking energy: -652.554 Base-Backbone interact. energy: -1.125 local terms energy: -657.531928 where: bonds (distance) C4'-P energy: -107.658 bonds (distance) P-C4' energy: -121.614 flat angles C4'-P-C4' energy: -136.398 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -193.607 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1980.870691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.870691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.030850 (E_RNA) where: Base-Base interactions energy: -1374.604 where: short stacking energy: -578.998 Base-Backbone interact. energy: -0.984 local terms energy: -607.443425 where: bonds (distance) C4'-P energy: -112.670 bonds (distance) P-C4' energy: -113.211 flat angles C4'-P-C4' energy: -129.222 flat angles P-C4'-P energy: -85.647 tors. eta vs tors. theta energy: -166.694 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1917.423528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.423528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.189398 (E_RNA) where: Base-Base interactions energy: -1338.261 where: short stacking energy: -555.615 Base-Backbone interact. energy: -0.917 local terms energy: -580.011177 where: bonds (distance) C4'-P energy: -125.976 bonds (distance) P-C4' energy: -97.251 flat angles C4'-P-C4' energy: -116.080 flat angles P-C4'-P energy: -78.782 tors. eta vs tors. theta energy: -161.922 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1834.088387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.088387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.622558 (E_RNA) where: Base-Base interactions energy: -1282.629 where: short stacking energy: -544.899 Base-Backbone interact. energy: -1.019 local terms energy: -551.975204 where: bonds (distance) C4'-P energy: -94.680 bonds (distance) P-C4' energy: -104.288 flat angles C4'-P-C4' energy: -120.709 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -148.990 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1776.775066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.775066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.773786 (E_RNA) where: Base-Base interactions energy: -1210.871 where: short stacking energy: -505.593 Base-Backbone interact. energy: -0.383 local terms energy: -568.519460 where: bonds (distance) C4'-P energy: -117.932 bonds (distance) P-C4' energy: -102.806 flat angles C4'-P-C4' energy: -127.184 flat angles P-C4'-P energy: -78.564 tors. eta vs tors. theta energy: -142.034 Dist. restrs. and SS energy: 2.999 (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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1729.177786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.177786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.336498 (E_RNA) where: Base-Base interactions energy: -1235.233 where: short stacking energy: -492.884 Base-Backbone interact. energy: -1.110 local terms energy: -497.993174 where: bonds (distance) C4'-P energy: -86.911 bonds (distance) P-C4' energy: -109.487 flat angles C4'-P-C4' energy: -112.117 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -147.024 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1620.595024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.595024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.041550 (E_RNA) where: Base-Base interactions energy: -1110.061 where: short stacking energy: -462.968 Base-Backbone interact. energy: -2.046 local terms energy: -512.934106 where: bonds (distance) C4'-P energy: -87.582 bonds (distance) P-C4' energy: -93.338 flat angles C4'-P-C4' energy: -132.123 flat angles P-C4'-P energy: -70.734 tors. eta vs tors. theta energy: -129.157 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2300.987672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.987672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.593131 (E_RNA) where: Base-Base interactions energy: -1595.164 where: short stacking energy: -665.447 Base-Backbone interact. energy: -3.080 local terms energy: -704.348748 where: bonds (distance) C4'-P energy: -126.669 bonds (distance) P-C4' energy: -131.183 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -103.845 tors. eta vs tors. theta energy: -201.923 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2217.701498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.701498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.695045 (E_RNA) where: Base-Base interactions energy: -1547.583 where: short stacking energy: -654.866 Base-Backbone interact. energy: -3.441 local terms energy: -667.670908 where: bonds (distance) C4'-P energy: -124.066 bonds (distance) P-C4' energy: -119.169 flat angles C4'-P-C4' energy: -141.864 flat angles P-C4'-P energy: -88.104 tors. eta vs tors. theta energy: -194.467 Dist. restrs. and SS energy: 0.994 (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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2167.124605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.124605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.336709 (E_RNA) where: Base-Base interactions energy: -1485.778 where: short stacking energy: -627.755 Base-Backbone interact. energy: -0.055 local terms energy: -682.503363 where: bonds (distance) C4'-P energy: -110.258 bonds (distance) P-C4' energy: -123.550 flat angles C4'-P-C4' energy: -141.457 flat angles P-C4'-P energy: -102.757 tors. eta vs tors. theta energy: -204.481 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2086.543893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.543893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.216490 (E_RNA) where: Base-Base interactions energy: -1451.914 where: short stacking energy: -609.619 Base-Backbone interact. energy: -3.412 local terms energy: -633.890441 where: bonds (distance) C4'-P energy: -100.661 bonds (distance) P-C4' energy: -119.050 flat angles C4'-P-C4' energy: -140.717 flat angles P-C4'-P energy: -97.174 tors. eta vs tors. theta energy: -176.288 Dist. restrs. and SS energy: 2.673 (S_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: 100 Temperature: 1.100000 Total energy: -1981.627161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.627161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.144948 (E_RNA) where: Base-Base interactions energy: -1371.246 where: short stacking energy: -579.289 Base-Backbone interact. energy: -1.121 local terms energy: -611.777700 where: bonds (distance) C4'-P energy: -118.425 bonds (distance) P-C4' energy: -112.827 flat angles C4'-P-C4' energy: -125.994 flat angles P-C4'-P energy: -89.084 tors. eta vs tors. theta energy: -165.447 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1915.187699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.187699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.209784 (E_RNA) where: Base-Base interactions energy: -1340.511 where: short stacking energy: -565.699 Base-Backbone interact. energy: 5.641 local terms energy: -581.339905 where: bonds (distance) C4'-P energy: -104.276 bonds (distance) P-C4' energy: -101.261 flat angles C4'-P-C4' energy: -122.589 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -158.045 Dist. restrs. and SS energy: 1.022 (S_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: 100 Temperature: 1.200000 Total energy: -1828.569373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.569373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.946561 (E_RNA) where: Base-Base interactions energy: -1260.004 where: short stacking energy: -527.913 Base-Backbone interact. energy: -2.924 local terms energy: -568.018749 where: bonds (distance) C4'-P energy: -103.581 bonds (distance) P-C4' energy: -109.718 flat angles C4'-P-C4' energy: -122.864 flat angles P-C4'-P energy: -67.240 tors. eta vs tors. theta energy: -164.615 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1743.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.130053 (E_RNA) where: Base-Base interactions energy: -1221.758 where: short stacking energy: -510.420 Base-Backbone interact. energy: -0.545 local terms energy: -523.827635 where: bonds (distance) C4'-P energy: -110.530 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -109.388 flat angles P-C4'-P energy: -68.854 tors. eta vs tors. theta energy: -132.080 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1717.900334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.900334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.736198 (E_RNA) where: Base-Base interactions energy: -1205.504 where: short stacking energy: -514.154 Base-Backbone interact. energy: 3.180 local terms energy: -518.412444 where: bonds (distance) C4'-P energy: -90.872 bonds (distance) P-C4' energy: -100.744 flat angles C4'-P-C4' energy: -115.925 flat angles P-C4'-P energy: -76.371 tors. eta vs tors. theta energy: -134.501 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1617.215691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.215691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.472493 (E_RNA) where: Base-Base interactions energy: -1109.334 where: short stacking energy: -480.175 Base-Backbone interact. energy: -0.487 local terms energy: -511.651456 where: bonds (distance) C4'-P energy: -112.282 bonds (distance) P-C4' energy: -99.046 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -76.723 tors. eta vs tors. theta energy: -133.310 Dist. restrs. and SS energy: 4.257 (S_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: 101 Temperature: 0.900000 Total energy: -2304.463149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.463149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.201304 (E_RNA) where: Base-Base interactions energy: -1585.360 where: short stacking energy: -680.430 Base-Backbone interact. energy: 2.820 local terms energy: -723.661337 where: bonds (distance) C4'-P energy: -117.825 bonds (distance) P-C4' energy: -134.153 flat angles C4'-P-C4' energy: -152.681 flat angles P-C4'-P energy: -108.800 tors. eta vs tors. theta energy: -210.202 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2231.824636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.824636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.128609 (E_RNA) where: Base-Base interactions energy: -1542.460 where: short stacking energy: -642.246 Base-Backbone interact. energy: -2.516 local terms energy: -688.151727 where: bonds (distance) C4'-P energy: -126.761 bonds (distance) P-C4' energy: -123.962 flat angles C4'-P-C4' energy: -150.125 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -192.238 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2176.603759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.603759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.116218 (E_RNA) where: Base-Base interactions energy: -1507.982 where: short stacking energy: -639.190 Base-Backbone interact. energy: -1.833 local terms energy: -669.301199 where: bonds (distance) C4'-P energy: -111.967 bonds (distance) P-C4' energy: -123.425 flat angles C4'-P-C4' energy: -137.168 flat angles P-C4'-P energy: -103.047 tors. eta vs tors. theta energy: -193.693 Dist. restrs. and SS energy: 2.512 (S_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: 101 Temperature: 1.050000 Total energy: -2071.364552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.364552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.195535 (E_RNA) where: Base-Base interactions energy: -1424.577 where: short stacking energy: -589.775 Base-Backbone interact. energy: -2.085 local terms energy: -646.533550 where: bonds (distance) C4'-P energy: -124.330 bonds (distance) P-C4' energy: -111.516 flat angles C4'-P-C4' energy: -133.378 flat angles P-C4'-P energy: -93.860 tors. eta vs tors. theta energy: -183.450 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1978.538370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.538370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.280874 (E_RNA) where: Base-Base interactions energy: -1328.450 where: short stacking energy: -556.221 Base-Backbone interact. energy: -1.323 local terms energy: -650.507710 where: bonds (distance) C4'-P energy: -122.549 bonds (distance) P-C4' energy: -127.854 flat angles C4'-P-C4' energy: -136.470 flat angles P-C4'-P energy: -93.004 tors. eta vs tors. theta energy: -170.631 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1923.914850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.914850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.077343 (E_RNA) where: Base-Base interactions energy: -1336.780 where: short stacking energy: -563.990 Base-Backbone interact. energy: -2.808 local terms energy: -586.489107 where: bonds (distance) C4'-P energy: -119.270 bonds (distance) P-C4' energy: -110.442 flat angles C4'-P-C4' energy: -124.425 flat angles P-C4'-P energy: -65.216 tors. eta vs tors. theta energy: -167.136 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1847.949024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.949024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.526509 (E_RNA) where: Base-Base interactions energy: -1283.779 where: short stacking energy: -522.228 Base-Backbone interact. energy: 2.611 local terms energy: -568.358443 where: bonds (distance) C4'-P energy: -109.617 bonds (distance) P-C4' energy: -106.484 flat angles C4'-P-C4' energy: -124.405 flat angles P-C4'-P energy: -87.346 tors. eta vs tors. theta energy: -140.507 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1803.796448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.796448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.646796 (E_RNA) where: Base-Base interactions energy: -1263.322 where: short stacking energy: -531.056 Base-Backbone interact. energy: -1.713 local terms energy: -540.612580 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -91.625 flat angles C4'-P-C4' energy: -119.311 flat angles P-C4'-P energy: -71.697 tors. eta vs tors. theta energy: -159.994 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1743.264329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.264329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.254256 (E_RNA) where: Base-Base interactions energy: -1217.210 where: short stacking energy: -510.500 Base-Backbone interact. energy: 3.301 local terms energy: -532.344844 where: bonds (distance) C4'-P energy: -94.863 bonds (distance) P-C4' energy: -100.457 flat angles C4'-P-C4' energy: -117.638 flat angles P-C4'-P energy: -77.015 tors. eta vs tors. theta energy: -142.372 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1612.695499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.695499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.405369 (E_RNA) where: Base-Base interactions energy: -1112.286 where: short stacking energy: -457.157 Base-Backbone interact. energy: -1.588 local terms energy: -504.531324 where: bonds (distance) C4'-P energy: -88.696 bonds (distance) P-C4' energy: -101.705 flat angles C4'-P-C4' energy: -110.948 flat angles P-C4'-P energy: -75.574 tors. eta vs tors. theta energy: -127.608 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2297.878826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.061000 (E_RNA) where: Base-Base interactions energy: -1593.206 where: short stacking energy: -674.563 Base-Backbone interact. energy: -3.333 local terms energy: -702.521580 where: bonds (distance) C4'-P energy: -119.570 bonds (distance) P-C4' energy: -123.293 flat angles C4'-P-C4' energy: -149.743 flat angles P-C4'-P energy: -102.237 tors. eta vs tors. theta energy: -207.679 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2207.410595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.410595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.860287 (E_RNA) where: Base-Base interactions energy: -1524.033 where: short stacking energy: -647.121 Base-Backbone interact. energy: -2.606 local terms energy: -682.221042 where: bonds (distance) C4'-P energy: -131.365 bonds (distance) P-C4' energy: -124.768 flat angles C4'-P-C4' energy: -149.369 flat angles P-C4'-P energy: -89.724 tors. eta vs tors. theta energy: -186.995 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2220.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.860049 (E_RNA) where: Base-Base interactions energy: -1541.957 where: short stacking energy: -654.969 Base-Backbone interact. energy: -2.659 local terms energy: -677.243833 where: bonds (distance) C4'-P energy: -107.791 bonds (distance) P-C4' energy: -121.947 flat angles C4'-P-C4' energy: -147.296 flat angles P-C4'-P energy: -95.366 tors. eta vs tors. theta energy: -204.843 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2089.158857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.158857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.201171 (E_RNA) where: Base-Base interactions energy: -1466.430 where: short stacking energy: -618.794 Base-Backbone interact. energy: -3.062 local terms energy: -621.708783 where: bonds (distance) C4'-P energy: -117.338 bonds (distance) P-C4' energy: -102.738 flat angles C4'-P-C4' energy: -129.195 flat angles P-C4'-P energy: -98.014 tors. eta vs tors. theta energy: -174.423 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1951.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.217705 (E_RNA) where: Base-Base interactions energy: -1353.579 where: short stacking energy: -564.757 Base-Backbone interact. energy: -1.510 local terms energy: -601.128060 where: bonds (distance) C4'-P energy: -100.877 bonds (distance) P-C4' energy: -115.391 flat angles C4'-P-C4' energy: -125.385 flat angles P-C4'-P energy: -87.276 tors. eta vs tors. theta energy: -172.200 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1918.563042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.560560 (E_RNA) where: Base-Base interactions energy: -1342.066 where: short stacking energy: -556.401 Base-Backbone interact. energy: -2.824 local terms energy: -576.671179 where: bonds (distance) C4'-P energy: -105.884 bonds (distance) P-C4' energy: -118.943 flat angles C4'-P-C4' energy: -119.472 flat angles P-C4'-P energy: -67.230 tors. eta vs tors. theta energy: -165.142 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1819.652475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.652475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.339354 (E_RNA) where: Base-Base interactions energy: -1266.674 where: short stacking energy: -545.912 Base-Backbone interact. energy: -1.985 local terms energy: -554.680739 where: bonds (distance) C4'-P energy: -104.820 bonds (distance) P-C4' energy: -88.514 flat angles C4'-P-C4' energy: -139.393 flat angles P-C4'-P energy: -79.471 tors. eta vs tors. theta energy: -142.482 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1767.196638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.196638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.216936 (E_RNA) where: Base-Base interactions energy: -1240.473 where: short stacking energy: -525.486 Base-Backbone interact. energy: -2.679 local terms energy: -527.065445 where: bonds (distance) C4'-P energy: -94.450 bonds (distance) P-C4' energy: -91.952 flat angles C4'-P-C4' energy: -120.884 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -157.366 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1741.346016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.346016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.334367 (E_RNA) where: Base-Base interactions energy: -1223.599 where: short stacking energy: -488.802 Base-Backbone interact. energy: -1.462 local terms energy: -519.273986 where: bonds (distance) C4'-P energy: -106.209 bonds (distance) P-C4' energy: -91.372 flat angles C4'-P-C4' energy: -111.846 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -145.102 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1589.144626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.855455 (E_RNA) where: Base-Base interactions energy: -1107.531 where: short stacking energy: -458.929 Base-Backbone interact. energy: -2.521 local terms energy: -483.803771 where: bonds (distance) C4'-P energy: -90.788 bonds (distance) P-C4' energy: -95.383 flat angles C4'-P-C4' energy: -106.237 flat angles P-C4'-P energy: -63.104 tors. eta vs tors. theta energy: -128.291 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2306.787797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.787797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.151714 (E_RNA) where: Base-Base interactions energy: -1609.905 where: short stacking energy: -663.251 Base-Backbone interact. energy: 2.852 local terms energy: -701.098168 where: bonds (distance) C4'-P energy: -129.394 bonds (distance) P-C4' energy: -125.616 flat angles C4'-P-C4' energy: -144.991 flat angles P-C4'-P energy: -94.685 tors. eta vs tors. theta energy: -206.413 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2243.264947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.264947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.726450 (E_RNA) where: Base-Base interactions energy: -1540.982 where: short stacking energy: -656.046 Base-Backbone interact. energy: -2.523 local terms energy: -702.221432 where: bonds (distance) C4'-P energy: -122.947 bonds (distance) P-C4' energy: -129.655 flat angles C4'-P-C4' energy: -141.255 flat angles P-C4'-P energy: -110.153 tors. eta vs tors. theta energy: -198.211 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2182.153929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.153929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.568439 (E_RNA) where: Base-Base interactions energy: -1512.523 where: short stacking energy: -625.650 Base-Backbone interact. energy: -1.011 local terms energy: -670.033577 where: bonds (distance) C4'-P energy: -119.090 bonds (distance) P-C4' energy: -120.556 flat angles C4'-P-C4' energy: -144.111 flat angles P-C4'-P energy: -94.926 tors. eta vs tors. theta energy: -191.350 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2120.642789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.264300 (E_RNA) where: Base-Base interactions energy: -1478.719 where: short stacking energy: -633.106 Base-Backbone interact. energy: -2.766 local terms energy: -640.778676 where: bonds (distance) C4'-P energy: -113.660 bonds (distance) P-C4' energy: -110.742 flat angles C4'-P-C4' energy: -136.192 flat angles P-C4'-P energy: -90.422 tors. eta vs tors. theta energy: -189.764 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2012.971390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.971390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.380100 (E_RNA) where: Base-Base interactions energy: -1398.869 where: short stacking energy: -597.414 Base-Backbone interact. energy: -3.134 local terms energy: -612.377282 where: bonds (distance) C4'-P energy: -113.487 bonds (distance) P-C4' energy: -103.409 flat angles C4'-P-C4' energy: -127.614 flat angles P-C4'-P energy: -88.156 tors. eta vs tors. theta energy: -179.713 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1928.592864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.592864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.776990 (E_RNA) where: Base-Base interactions energy: -1339.225 where: short stacking energy: -560.971 Base-Backbone interact. energy: -3.913 local terms energy: -587.639626 where: bonds (distance) C4'-P energy: -94.108 bonds (distance) P-C4' energy: -111.914 flat angles C4'-P-C4' energy: -137.012 flat angles P-C4'-P energy: -80.233 tors. eta vs tors. theta energy: -164.374 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1887.666344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.666344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.178791 (E_RNA) where: Base-Base interactions energy: -1317.070 where: short stacking energy: -536.529 Base-Backbone interact. energy: -2.238 local terms energy: -570.869959 where: bonds (distance) C4'-P energy: -101.849 bonds (distance) P-C4' energy: -118.289 flat angles C4'-P-C4' energy: -123.862 flat angles P-C4'-P energy: -70.764 tors. eta vs tors. theta energy: -156.106 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1756.035368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.035368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.287781 (E_RNA) where: Base-Base interactions energy: -1206.233 where: short stacking energy: -513.912 Base-Backbone interact. energy: 5.605 local terms energy: -560.659781 where: bonds (distance) C4'-P energy: -103.503 bonds (distance) P-C4' energy: -106.751 flat angles C4'-P-C4' energy: -112.974 flat angles P-C4'-P energy: -92.226 tors. eta vs tors. theta energy: -145.206 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1703.074267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.074267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.416153 (E_RNA) where: Base-Base interactions energy: -1147.967 where: short stacking energy: -477.541 Base-Backbone interact. energy: -3.125 local terms energy: -555.324198 where: bonds (distance) C4'-P energy: -107.421 bonds (distance) P-C4' energy: -106.108 flat angles C4'-P-C4' energy: -123.304 flat angles P-C4'-P energy: -78.175 tors. eta vs tors. theta energy: -140.317 Dist. restrs. and SS energy: 3.342 (S_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: 103 Temperature: 1.350000 Total energy: -1585.624067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.624067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.364447 (E_RNA) where: Base-Base interactions energy: -1109.677 where: short stacking energy: -448.143 Base-Backbone interact. energy: -2.105 local terms energy: -480.582431 where: bonds (distance) C4'-P energy: -103.394 bonds (distance) P-C4' energy: -86.896 flat angles C4'-P-C4' energy: -108.716 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -122.542 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2293.093063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.093063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.659953 (E_RNA) where: Base-Base interactions energy: -1593.660 where: short stacking energy: -683.523 Base-Backbone interact. energy: -2.804 local terms energy: -699.195446 where: bonds (distance) C4'-P energy: -121.238 bonds (distance) P-C4' energy: -128.660 flat angles C4'-P-C4' energy: -138.512 flat angles P-C4'-P energy: -103.767 tors. eta vs tors. theta energy: -207.017 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2244.028363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.028363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.432301 (E_RNA) where: Base-Base interactions energy: -1566.091 where: short stacking energy: -663.934 Base-Backbone interact. energy: -3.563 local terms energy: -675.778936 where: bonds (distance) C4'-P energy: -125.084 bonds (distance) P-C4' energy: -117.372 flat angles C4'-P-C4' energy: -133.246 flat angles P-C4'-P energy: -95.655 tors. eta vs tors. theta energy: -204.422 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2169.627374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.627374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.997272 (E_RNA) where: Base-Base interactions energy: -1521.357 where: short stacking energy: -628.252 Base-Backbone interact. energy: -4.292 local terms energy: -646.348531 where: bonds (distance) C4'-P energy: -90.966 bonds (distance) P-C4' energy: -124.347 flat angles C4'-P-C4' energy: -141.917 flat angles P-C4'-P energy: -90.951 tors. eta vs tors. theta energy: -198.168 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2094.344134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.344134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.843004 (E_RNA) where: Base-Base interactions energy: -1436.717 where: short stacking energy: -610.518 Base-Backbone interact. energy: -2.612 local terms energy: -656.514613 where: bonds (distance) C4'-P energy: -111.935 bonds (distance) P-C4' energy: -124.406 flat angles C4'-P-C4' energy: -138.066 flat angles P-C4'-P energy: -101.069 tors. eta vs tors. theta energy: -181.038 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1982.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.833902 (E_RNA) where: Base-Base interactions energy: -1353.585 where: short stacking energy: -559.073 Base-Backbone interact. energy: -2.529 local terms energy: -627.719848 where: bonds (distance) C4'-P energy: -101.500 bonds (distance) P-C4' energy: -135.952 flat angles C4'-P-C4' energy: -149.769 flat angles P-C4'-P energy: -84.397 tors. eta vs tors. theta energy: -156.103 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1944.305800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.305800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.729844 (E_RNA) where: Base-Base interactions energy: -1336.600 where: short stacking energy: -570.610 Base-Backbone interact. energy: -0.633 local terms energy: -610.496872 where: bonds (distance) C4'-P energy: -106.233 bonds (distance) P-C4' energy: -113.520 flat angles C4'-P-C4' energy: -134.031 flat angles P-C4'-P energy: -80.648 tors. eta vs tors. theta energy: -176.064 Dist. restrs. and SS energy: 3.424 (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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1884.630601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.630601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.322108 (E_RNA) where: Base-Base interactions energy: -1297.270 where: short stacking energy: -533.626 Base-Backbone interact. energy: -3.079 local terms energy: -586.972683 where: bonds (distance) C4'-P energy: -99.834 bonds (distance) P-C4' energy: -120.382 flat angles C4'-P-C4' energy: -119.459 flat angles P-C4'-P energy: -86.447 tors. eta vs tors. theta energy: -160.851 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1747.288300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.288300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.886849 (E_RNA) where: Base-Base interactions energy: -1208.895 where: short stacking energy: -496.764 Base-Backbone interact. energy: -0.422 local terms energy: -541.570321 where: bonds (distance) C4'-P energy: -107.618 bonds (distance) P-C4' energy: -104.426 flat angles C4'-P-C4' energy: -124.284 flat angles P-C4'-P energy: -64.463 tors. eta vs tors. theta energy: -140.778 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1745.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.575939 (E_RNA) where: Base-Base interactions energy: -1217.500 where: short stacking energy: -502.100 Base-Backbone interact. energy: -2.206 local terms energy: -530.870429 where: bonds (distance) C4'-P energy: -99.503 bonds (distance) P-C4' energy: -82.814 flat angles C4'-P-C4' energy: -129.537 flat angles P-C4'-P energy: -79.297 tors. eta vs tors. theta energy: -139.720 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1588.142859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.142859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.489853 (E_RNA) where: Base-Base interactions energy: -1100.819 where: short stacking energy: -441.028 Base-Backbone interact. energy: -0.754 local terms energy: -496.916861 where: bonds (distance) C4'-P energy: -92.940 bonds (distance) P-C4' energy: -107.079 flat angles C4'-P-C4' energy: -105.283 flat angles P-C4'-P energy: -76.842 tors. eta vs tors. theta energy: -114.771 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2310.874592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.874592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.058449 (E_RNA) where: Base-Base interactions energy: -1612.142 where: short stacking energy: -657.236 Base-Backbone interact. energy: -5.446 local terms energy: -695.471184 where: bonds (distance) C4'-P energy: -126.824 bonds (distance) P-C4' energy: -124.221 flat angles C4'-P-C4' energy: -145.741 flat angles P-C4'-P energy: -93.779 tors. eta vs tors. theta energy: -204.907 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2236.033826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.033826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.853646 (E_RNA) where: Base-Base interactions energy: -1541.605 where: short stacking energy: -654.088 Base-Backbone interact. energy: -3.252 local terms energy: -692.996650 where: bonds (distance) C4'-P energy: -120.804 bonds (distance) P-C4' energy: -132.470 flat angles C4'-P-C4' energy: -139.048 flat angles P-C4'-P energy: -98.662 tors. eta vs tors. theta energy: -202.013 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2168.896876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.896876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.948851 (E_RNA) where: Base-Base interactions energy: -1473.925 where: short stacking energy: -629.848 Base-Backbone interact. energy: -3.154 local terms energy: -694.869903 where: bonds (distance) C4'-P energy: -118.822 bonds (distance) P-C4' energy: -127.684 flat angles C4'-P-C4' energy: -145.105 flat angles P-C4'-P energy: -109.116 tors. eta vs tors. theta energy: -194.143 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2116.894920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.894920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.390260 (E_RNA) where: Base-Base interactions energy: -1468.417 where: short stacking energy: -597.830 Base-Backbone interact. energy: -2.666 local terms energy: -647.307440 where: bonds (distance) C4'-P energy: -115.803 bonds (distance) P-C4' energy: -124.627 flat angles C4'-P-C4' energy: -138.936 flat angles P-C4'-P energy: -90.488 tors. eta vs tors. theta energy: -177.453 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1964.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.071083 (E_RNA) where: Base-Base interactions energy: -1339.121 where: short stacking energy: -539.791 Base-Backbone interact. energy: -1.139 local terms energy: -626.810714 where: bonds (distance) C4'-P energy: -112.446 bonds (distance) P-C4' energy: -118.297 flat angles C4'-P-C4' energy: -138.153 flat angles P-C4'-P energy: -85.712 tors. eta vs tors. theta energy: -172.203 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1914.087461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.087461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.320202 (E_RNA) where: Base-Base interactions energy: -1315.954 where: short stacking energy: -554.079 Base-Backbone interact. energy: -3.412 local terms energy: -597.954054 where: bonds (distance) C4'-P energy: -117.783 bonds (distance) P-C4' energy: -114.896 flat angles C4'-P-C4' energy: -126.229 flat angles P-C4'-P energy: -73.797 tors. eta vs tors. theta energy: -165.249 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1881.666658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.666658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.913311 (E_RNA) where: Base-Base interactions energy: -1294.278 where: short stacking energy: -546.224 Base-Backbone interact. energy: -1.002 local terms energy: -588.632686 where: bonds (distance) C4'-P energy: -113.600 bonds (distance) P-C4' energy: -111.979 flat angles C4'-P-C4' energy: -115.396 flat angles P-C4'-P energy: -90.582 tors. eta vs tors. theta energy: -157.076 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1773.975083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.975083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.869704 (E_RNA) where: Base-Base interactions energy: -1223.011 where: short stacking energy: -503.253 Base-Backbone interact. energy: -0.015 local terms energy: -555.843782 where: bonds (distance) C4'-P energy: -91.115 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -125.858 flat angles P-C4'-P energy: -87.695 tors. eta vs tors. theta energy: -144.326 Dist. restrs. and SS energy: 4.895 (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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1688.156626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.156626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.128170 (E_RNA) where: Base-Base interactions energy: -1173.315 where: short stacking energy: -490.435 Base-Backbone interact. energy: -3.001 local terms energy: -517.812871 where: bonds (distance) C4'-P energy: -93.421 bonds (distance) P-C4' energy: -108.747 flat angles C4'-P-C4' energy: -117.307 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -133.490 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1658.595678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.595678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.344078 (E_RNA) where: Base-Base interactions energy: -1170.805 where: short stacking energy: -489.164 Base-Backbone interact. energy: -1.421 local terms energy: -492.118003 where: bonds (distance) C4'-P energy: -105.172 bonds (distance) P-C4' energy: -91.553 flat angles C4'-P-C4' energy: -121.608 flat angles P-C4'-P energy: -53.742 tors. eta vs tors. theta energy: -120.042 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2287.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.904332 (E_RNA) where: Base-Base interactions energy: -1592.345 where: short stacking energy: -666.217 Base-Backbone interact. energy: -2.932 local terms energy: -694.627312 where: bonds (distance) C4'-P energy: -130.933 bonds (distance) P-C4' energy: -116.903 flat angles C4'-P-C4' energy: -132.966 flat angles P-C4'-P energy: -113.691 tors. eta vs tors. theta energy: -200.135 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2235.656449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.656449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.343894 (E_RNA) where: Base-Base interactions energy: -1541.812 where: short stacking energy: -663.324 Base-Backbone interact. energy: -2.890 local terms energy: -693.641472 where: bonds (distance) C4'-P energy: -124.126 bonds (distance) P-C4' energy: -124.609 flat angles C4'-P-C4' energy: -147.543 flat angles P-C4'-P energy: -103.367 tors. eta vs tors. theta energy: -193.996 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2177.892478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.892478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.702052 (E_RNA) where: Base-Base interactions energy: -1505.276 where: short stacking energy: -629.352 Base-Backbone interact. energy: -1.713 local terms energy: -672.713026 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -119.135 flat angles C4'-P-C4' energy: -143.591 flat angles P-C4'-P energy: -90.644 tors. eta vs tors. theta energy: -197.523 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2131.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.533306 (E_RNA) where: Base-Base interactions energy: -1486.514 where: short stacking energy: -631.136 Base-Backbone interact. energy: -0.399 local terms energy: -646.620297 where: bonds (distance) C4'-P energy: -112.091 bonds (distance) P-C4' energy: -104.258 flat angles C4'-P-C4' energy: -140.788 flat angles P-C4'-P energy: -98.647 tors. eta vs tors. theta energy: -190.837 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1989.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.017305 (E_RNA) where: Base-Base interactions energy: -1373.771 where: short stacking energy: -585.620 Base-Backbone interact. energy: -1.857 local terms energy: -615.389830 where: bonds (distance) C4'-P energy: -111.747 bonds (distance) P-C4' energy: -108.542 flat angles C4'-P-C4' energy: -130.633 flat angles P-C4'-P energy: -88.975 tors. eta vs tors. theta energy: -175.492 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1925.110133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.110133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.082428 (E_RNA) where: Base-Base interactions energy: -1336.952 where: short stacking energy: -580.584 Base-Backbone interact. energy: -4.488 local terms energy: -588.642240 where: bonds (distance) C4'-P energy: -101.153 bonds (distance) P-C4' energy: -109.189 flat angles C4'-P-C4' energy: -127.166 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -169.014 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1881.804280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.804280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.294923 (E_RNA) where: Base-Base interactions energy: -1307.910 where: short stacking energy: -564.228 Base-Backbone interact. energy: -0.695 local terms energy: -575.689631 where: bonds (distance) C4'-P energy: -101.261 bonds (distance) P-C4' energy: -104.856 flat angles C4'-P-C4' energy: -123.872 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -170.585 Dist. restrs. and SS energy: 2.491 (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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1764.541980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.541980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.707549 (E_RNA) where: Base-Base interactions energy: -1214.152 where: short stacking energy: -493.167 Base-Backbone interact. energy: -3.164 local terms energy: -551.392197 where: bonds (distance) C4'-P energy: -95.524 bonds (distance) P-C4' energy: -115.863 flat angles C4'-P-C4' energy: -135.205 flat angles P-C4'-P energy: -68.949 tors. eta vs tors. theta energy: -135.851 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1726.056443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.056443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.882457 (E_RNA) where: Base-Base interactions energy: -1210.006 where: short stacking energy: -505.005 Base-Backbone interact. energy: -1.045 local terms energy: -518.831887 where: bonds (distance) C4'-P energy: -82.437 bonds (distance) P-C4' energy: -109.232 flat angles C4'-P-C4' energy: -118.134 flat angles P-C4'-P energy: -69.416 tors. eta vs tors. theta energy: -139.613 Dist. restrs. and SS energy: 3.826 (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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1637.088649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.088649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.487294 (E_RNA) where: Base-Base interactions energy: -1142.561 where: short stacking energy: -456.546 Base-Backbone interact. energy: 0.188 local terms energy: -499.114340 where: bonds (distance) C4'-P energy: -97.870 bonds (distance) P-C4' energy: -102.074 flat angles C4'-P-C4' energy: -123.179 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -113.498 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2317.584641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.584641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.824388 (E_RNA) where: Base-Base interactions energy: -1615.421 where: short stacking energy: -677.678 Base-Backbone interact. energy: -3.898 local terms energy: -699.505510 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -116.896 flat angles C4'-P-C4' energy: -140.298 flat angles P-C4'-P energy: -112.607 tors. eta vs tors. theta energy: -209.068 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2273.660974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.660974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.247817 (E_RNA) where: Base-Base interactions energy: -1575.181 where: short stacking energy: -659.680 Base-Backbone interact. energy: -3.549 local terms energy: -697.517781 where: bonds (distance) C4'-P energy: -133.165 bonds (distance) P-C4' energy: -123.757 flat angles C4'-P-C4' energy: -147.569 flat angles P-C4'-P energy: -92.561 tors. eta vs tors. theta energy: -200.466 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2191.645180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.645180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.474334 (E_RNA) where: Base-Base interactions energy: -1514.581 where: short stacking energy: -632.313 Base-Backbone interact. energy: -5.462 local terms energy: -675.431613 where: bonds (distance) C4'-P energy: -118.292 bonds (distance) P-C4' energy: -133.524 flat angles C4'-P-C4' energy: -144.938 flat angles P-C4'-P energy: -86.473 tors. eta vs tors. theta energy: -192.204 Dist. restrs. and SS energy: 3.829 (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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2147.339403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.339403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.044609 (E_RNA) where: Base-Base interactions energy: -1490.680 where: short stacking energy: -624.722 Base-Backbone interact. energy: -3.565 local terms energy: -654.799922 where: bonds (distance) C4'-P energy: -107.059 bonds (distance) P-C4' energy: -118.788 flat angles C4'-P-C4' energy: -140.544 flat angles P-C4'-P energy: -99.078 tors. eta vs tors. theta energy: -189.330 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1979.745957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.745957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.220596 (E_RNA) where: Base-Base interactions energy: -1381.538 where: short stacking energy: -583.354 Base-Backbone interact. energy: 0.172 local terms energy: -599.854570 where: bonds (distance) C4'-P energy: -106.686 bonds (distance) P-C4' energy: -100.048 flat angles C4'-P-C4' energy: -133.618 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -169.962 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1920.722316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.722316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.145343 (E_RNA) where: Base-Base interactions energy: -1317.922 where: short stacking energy: -554.702 Base-Backbone interact. energy: -0.826 local terms energy: -607.397093 where: bonds (distance) C4'-P energy: -102.666 bonds (distance) P-C4' energy: -120.170 flat angles C4'-P-C4' energy: -129.987 flat angles P-C4'-P energy: -92.337 tors. eta vs tors. theta energy: -162.237 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1873.561655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.561655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.522035 (E_RNA) where: Base-Base interactions energy: -1296.195 where: short stacking energy: -563.069 Base-Backbone interact. energy: -1.366 local terms energy: -578.961397 where: bonds (distance) C4'-P energy: -100.343 bonds (distance) P-C4' energy: -104.126 flat angles C4'-P-C4' energy: -120.755 flat angles P-C4'-P energy: -91.882 tors. eta vs tors. theta energy: -161.855 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1815.064011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.064011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.559336 (E_RNA) where: Base-Base interactions energy: -1280.837 where: short stacking energy: -545.697 Base-Backbone interact. energy: -1.792 local terms energy: -535.930936 where: bonds (distance) C4'-P energy: -97.847 bonds (distance) P-C4' energy: -90.199 flat angles C4'-P-C4' energy: -111.172 flat angles P-C4'-P energy: -69.417 tors. eta vs tors. theta energy: -167.295 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1687.800751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.800751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.201535 (E_RNA) where: Base-Base interactions energy: -1172.664 where: short stacking energy: -504.511 Base-Backbone interact. energy: -2.490 local terms energy: -521.048261 where: bonds (distance) C4'-P energy: -107.086 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -112.827 flat angles P-C4'-P energy: -65.534 tors. eta vs tors. theta energy: -127.695 Dist. restrs. and SS energy: 8.401 (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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1655.734865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.734865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.877697 (E_RNA) where: Base-Base interactions energy: -1157.240 where: short stacking energy: -475.317 Base-Backbone interact. energy: 0.118 local terms energy: -501.755372 where: bonds (distance) C4'-P energy: -82.406 bonds (distance) P-C4' energy: -94.012 flat angles C4'-P-C4' energy: -126.665 flat angles P-C4'-P energy: -73.730 tors. eta vs tors. theta energy: -124.943 Dist. restrs. and SS energy: 3.143 (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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2314.884254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.884254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.721186 (E_RNA) where: Base-Base interactions energy: -1611.104 where: short stacking energy: -665.864 Base-Backbone interact. energy: -2.245 local terms energy: -702.372329 where: bonds (distance) C4'-P energy: -119.205 bonds (distance) P-C4' energy: -124.570 flat angles C4'-P-C4' energy: -144.920 flat angles P-C4'-P energy: -109.614 tors. eta vs tors. theta energy: -204.064 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2230.455079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.455079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.353134 (E_RNA) where: Base-Base interactions energy: -1554.056 where: short stacking energy: -662.469 Base-Backbone interact. energy: -3.498 local terms energy: -674.798760 where: bonds (distance) C4'-P energy: -107.925 bonds (distance) P-C4' energy: -130.009 flat angles C4'-P-C4' energy: -141.234 flat angles P-C4'-P energy: -93.437 tors. eta vs tors. theta energy: -202.194 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2160.964511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.964511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.777203 (E_RNA) where: Base-Base interactions energy: -1515.416 where: short stacking energy: -657.639 Base-Backbone interact. energy: -1.978 local terms energy: -645.383149 where: bonds (distance) C4'-P energy: -122.067 bonds (distance) P-C4' energy: -106.481 flat angles C4'-P-C4' energy: -134.435 flat angles P-C4'-P energy: -88.329 tors. eta vs tors. theta energy: -194.071 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2097.657734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.657734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.063376 (E_RNA) where: Base-Base interactions energy: -1458.005 where: short stacking energy: -606.631 Base-Backbone interact. energy: -2.422 local terms energy: -638.635876 where: bonds (distance) C4'-P energy: -126.788 bonds (distance) P-C4' energy: -105.708 flat angles C4'-P-C4' energy: -135.568 flat angles P-C4'-P energy: -100.307 tors. eta vs tors. theta energy: -170.265 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1985.802874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.802874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.408127 (E_RNA) where: Base-Base interactions energy: -1363.664 where: short stacking energy: -581.305 Base-Backbone interact. energy: -1.647 local terms energy: -623.096934 where: bonds (distance) C4'-P energy: -119.529 bonds (distance) P-C4' energy: -102.491 flat angles C4'-P-C4' energy: -142.403 flat angles P-C4'-P energy: -87.628 tors. eta vs tors. theta energy: -171.046 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1952.660799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.660799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.935466 (E_RNA) where: Base-Base interactions energy: -1338.357 where: short stacking energy: -560.637 Base-Backbone interact. energy: -0.758 local terms energy: -615.820630 where: bonds (distance) C4'-P energy: -93.969 bonds (distance) P-C4' energy: -110.249 flat angles C4'-P-C4' energy: -134.397 flat angles P-C4'-P energy: -95.129 tors. eta vs tors. theta energy: -182.077 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1864.938297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.938297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.140112 (E_RNA) where: Base-Base interactions energy: -1295.374 where: short stacking energy: -579.473 Base-Backbone interact. energy: -2.521 local terms energy: -571.245065 where: bonds (distance) C4'-P energy: -83.059 bonds (distance) P-C4' energy: -99.713 flat angles C4'-P-C4' energy: -134.480 flat angles P-C4'-P energy: -81.577 tors. eta vs tors. theta energy: -172.417 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1802.249950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.249950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.338907 (E_RNA) where: Base-Base interactions energy: -1236.663 where: short stacking energy: -521.184 Base-Backbone interact. energy: -1.029 local terms energy: -566.646978 where: bonds (distance) C4'-P energy: -102.840 bonds (distance) P-C4' energy: -118.094 flat angles C4'-P-C4' energy: -123.915 flat angles P-C4'-P energy: -69.920 tors. eta vs tors. theta energy: -151.878 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1705.987824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.344804 (E_RNA) where: Base-Base interactions energy: -1178.226 where: short stacking energy: -483.287 Base-Backbone interact. energy: 0.841 local terms energy: -535.959696 where: bonds (distance) C4'-P energy: -108.615 bonds (distance) P-C4' energy: -104.551 flat angles C4'-P-C4' energy: -111.350 flat angles P-C4'-P energy: -69.565 tors. eta vs tors. theta energy: -141.879 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1641.454276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.454276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.420579 (E_RNA) where: Base-Base interactions energy: -1158.662 where: short stacking energy: -481.633 Base-Backbone interact. energy: -2.780 local terms energy: -486.979340 where: bonds (distance) C4'-P energy: -100.125 bonds (distance) P-C4' energy: -85.584 flat angles C4'-P-C4' energy: -111.376 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -119.669 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2305.597380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.597380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.109558 (E_RNA) where: Base-Base interactions energy: -1596.183 where: short stacking energy: -652.054 Base-Backbone interact. energy: -3.308 local terms energy: -707.618428 where: bonds (distance) C4'-P energy: -127.676 bonds (distance) P-C4' energy: -133.232 flat angles C4'-P-C4' energy: -148.129 flat angles P-C4'-P energy: -95.183 tors. eta vs tors. theta energy: -203.398 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2246.290424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.612649 (E_RNA) where: Base-Base interactions energy: -1562.837 where: short stacking energy: -651.835 Base-Backbone interact. energy: -0.538 local terms energy: -684.237197 where: bonds (distance) C4'-P energy: -123.068 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -136.022 flat angles P-C4'-P energy: -93.393 tors. eta vs tors. theta energy: -196.420 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2150.128465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.128465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.381002 (E_RNA) where: Base-Base interactions energy: -1483.950 where: short stacking energy: -644.095 Base-Backbone interact. energy: -2.565 local terms energy: -664.865943 where: bonds (distance) C4'-P energy: -116.274 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -144.247 flat angles P-C4'-P energy: -107.919 tors. eta vs tors. theta energy: -192.337 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2084.229762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.229762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.524239 (E_RNA) where: Base-Base interactions energy: -1441.847 where: short stacking energy: -585.198 Base-Backbone interact. energy: 1.125 local terms energy: -644.802030 where: bonds (distance) C4'-P energy: -121.985 bonds (distance) P-C4' energy: -113.413 flat angles C4'-P-C4' energy: -139.130 flat angles P-C4'-P energy: -89.288 tors. eta vs tors. theta energy: -180.986 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2020.476572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.476572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.999396 (E_RNA) where: Base-Base interactions energy: -1382.760 where: short stacking energy: -594.074 Base-Backbone interact. energy: -0.569 local terms energy: -638.670523 where: bonds (distance) C4'-P energy: -109.173 bonds (distance) P-C4' energy: -121.247 flat angles C4'-P-C4' energy: -133.035 flat angles P-C4'-P energy: -89.517 tors. eta vs tors. theta energy: -185.698 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1915.945431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.945431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.383912 (E_RNA) where: Base-Base interactions energy: -1356.001 where: short stacking energy: -561.429 Base-Backbone interact. energy: -3.121 local terms energy: -559.262671 where: bonds (distance) C4'-P energy: -78.894 bonds (distance) P-C4' energy: -132.727 flat angles C4'-P-C4' energy: -129.173 flat angles P-C4'-P energy: -61.041 tors. eta vs tors. theta energy: -157.428 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1835.926354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.926354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.776686 (E_RNA) where: Base-Base interactions energy: -1290.800 where: short stacking energy: -528.774 Base-Backbone interact. energy: -0.763 local terms energy: -547.213637 where: bonds (distance) C4'-P energy: -94.437 bonds (distance) P-C4' energy: -101.732 flat angles C4'-P-C4' energy: -112.957 flat angles P-C4'-P energy: -86.044 tors. eta vs tors. theta energy: -152.044 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1833.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.669324 (E_RNA) where: Base-Base interactions energy: -1297.437 where: short stacking energy: -552.244 Base-Backbone interact. energy: -1.257 local terms energy: -536.975413 where: bonds (distance) C4'-P energy: -86.959 bonds (distance) P-C4' energy: -107.653 flat angles C4'-P-C4' energy: -124.805 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -172.311 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1725.692761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.692761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.610997 (E_RNA) where: Base-Base interactions energy: -1197.654 where: short stacking energy: -495.681 Base-Backbone interact. energy: 0.967 local terms energy: -532.923311 where: bonds (distance) C4'-P energy: -89.510 bonds (distance) P-C4' energy: -107.091 flat angles C4'-P-C4' energy: -114.134 flat angles P-C4'-P energy: -87.764 tors. eta vs tors. theta energy: -134.423 Dist. restrs. and SS energy: 3.918 (S_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: 109 Temperature: 1.350000 Total energy: -1614.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.081733 (E_RNA) where: Base-Base interactions energy: -1089.945 where: short stacking energy: -434.959 Base-Backbone interact. energy: -1.981 local terms energy: -531.155309 where: bonds (distance) C4'-P energy: -98.465 bonds (distance) P-C4' energy: -106.615 flat angles C4'-P-C4' energy: -125.490 flat angles P-C4'-P energy: -76.246 tors. eta vs tors. theta energy: -124.339 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2355.046548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.046548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.359689 (E_RNA) where: Base-Base interactions energy: -1648.427 where: short stacking energy: -687.535 Base-Backbone interact. energy: -4.809 local terms energy: -704.124037 where: bonds (distance) C4'-P energy: -135.769 bonds (distance) P-C4' energy: -119.090 flat angles C4'-P-C4' energy: -146.643 flat angles P-C4'-P energy: -98.705 tors. eta vs tors. theta energy: -203.916 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2262.950419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.950419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.673667 (E_RNA) where: Base-Base interactions energy: -1553.304 where: short stacking energy: -660.588 Base-Backbone interact. energy: -3.209 local terms energy: -708.160192 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -137.231 flat angles C4'-P-C4' energy: -148.430 flat angles P-C4'-P energy: -97.231 tors. eta vs tors. theta energy: -201.425 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2188.603091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.603091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.399502 (E_RNA) where: Base-Base interactions energy: -1498.421 where: short stacking energy: -631.063 Base-Backbone interact. energy: 0.493 local terms energy: -692.471430 where: bonds (distance) C4'-P energy: -114.531 bonds (distance) P-C4' energy: -139.772 flat angles C4'-P-C4' energy: -145.890 flat angles P-C4'-P energy: -103.212 tors. eta vs tors. theta energy: -189.066 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2158.939294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.939294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.984112 (E_RNA) where: Base-Base interactions energy: -1517.332 where: short stacking energy: -670.295 Base-Backbone interact. energy: -2.153 local terms energy: -641.499224 where: bonds (distance) C4'-P energy: -114.161 bonds (distance) P-C4' energy: -108.331 flat angles C4'-P-C4' energy: -130.602 flat angles P-C4'-P energy: -93.914 tors. eta vs tors. theta energy: -194.490 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1935.296569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.296569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.402282 (E_RNA) where: Base-Base interactions energy: -1367.292 where: short stacking energy: -585.499 Base-Backbone interact. energy: -1.947 local terms energy: -567.164034 where: bonds (distance) C4'-P energy: -97.270 bonds (distance) P-C4' energy: -107.056 flat angles C4'-P-C4' energy: -115.458 flat angles P-C4'-P energy: -85.895 tors. eta vs tors. theta energy: -161.485 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1955.842901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.842901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.217918 (E_RNA) where: Base-Base interactions energy: -1340.907 where: short stacking energy: -562.788 Base-Backbone interact. energy: -3.307 local terms energy: -614.003771 where: bonds (distance) C4'-P energy: -114.307 bonds (distance) P-C4' energy: -92.461 flat angles C4'-P-C4' energy: -138.165 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -178.300 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1891.166473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.166473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.779427 (E_RNA) where: Base-Base interactions energy: -1325.272 where: short stacking energy: -573.647 Base-Backbone interact. energy: 0.099 local terms energy: -567.606698 where: bonds (distance) C4'-P energy: -101.249 bonds (distance) P-C4' energy: -97.718 flat angles C4'-P-C4' energy: -127.862 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -159.988 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1823.654045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.654045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.532874 (E_RNA) where: Base-Base interactions energy: -1288.499 where: short stacking energy: -542.898 Base-Backbone interact. energy: -0.657 local terms energy: -536.376544 where: bonds (distance) C4'-P energy: -104.313 bonds (distance) P-C4' energy: -93.484 flat angles C4'-P-C4' energy: -98.879 flat angles P-C4'-P energy: -78.521 tors. eta vs tors. theta energy: -161.180 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1671.946578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.946578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.123876 (E_RNA) where: Base-Base interactions energy: -1169.367 where: short stacking energy: -478.201 Base-Backbone interact. energy: -0.633 local terms energy: -507.124136 where: bonds (distance) C4'-P energy: -98.237 bonds (distance) P-C4' energy: -86.112 flat angles C4'-P-C4' energy: -115.614 flat angles P-C4'-P energy: -75.216 tors. eta vs tors. theta energy: -131.945 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: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1637.131346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.131346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.668295 (E_RNA) where: Base-Base interactions energy: -1165.892 where: short stacking energy: -494.024 Base-Backbone interact. energy: -2.284 local terms energy: -475.492164 where: bonds (distance) C4'-P energy: -100.214 bonds (distance) P-C4' energy: -85.932 flat angles C4'-P-C4' energy: -104.225 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -130.501 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2291.329552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.329552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.437501 (E_RNA) where: Base-Base interactions energy: -1589.544 where: short stacking energy: -667.932 Base-Backbone interact. energy: -3.810 local terms energy: -700.083605 where: bonds (distance) C4'-P energy: -117.284 bonds (distance) P-C4' energy: -122.450 flat angles C4'-P-C4' energy: -147.898 flat angles P-C4'-P energy: -111.131 tors. eta vs tors. theta energy: -201.320 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2267.890101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.890101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.057034 (E_RNA) where: Base-Base interactions energy: -1563.658 where: short stacking energy: -678.478 Base-Backbone interact. energy: -0.823 local terms energy: -704.576426 where: bonds (distance) C4'-P energy: -121.401 bonds (distance) P-C4' energy: -132.186 flat angles C4'-P-C4' energy: -148.842 flat angles P-C4'-P energy: -101.413 tors. eta vs tors. theta energy: -200.734 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2192.626156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.626156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.312391 (E_RNA) where: Base-Base interactions energy: -1527.661 where: short stacking energy: -633.591 Base-Backbone interact. energy: -3.899 local terms energy: -662.752306 where: bonds (distance) C4'-P energy: -112.318 bonds (distance) P-C4' energy: -123.917 flat angles C4'-P-C4' energy: -134.386 flat angles P-C4'-P energy: -102.530 tors. eta vs tors. theta energy: -189.602 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: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2133.873167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.873167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.470816 (E_RNA) where: Base-Base interactions energy: -1494.645 where: short stacking energy: -636.473 Base-Backbone interact. energy: -0.829 local terms energy: -639.997081 where: bonds (distance) C4'-P energy: -116.519 bonds (distance) P-C4' energy: -111.600 flat angles C4'-P-C4' energy: -137.216 flat angles P-C4'-P energy: -82.878 tors. eta vs tors. theta energy: -191.785 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1967.416530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.416530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.941527 (E_RNA) where: Base-Base interactions energy: -1362.635 where: short stacking energy: -569.617 Base-Backbone interact. energy: -5.947 local terms energy: -600.359398 where: bonds (distance) C4'-P energy: -100.665 bonds (distance) P-C4' energy: -111.246 flat angles C4'-P-C4' energy: -125.208 flat angles P-C4'-P energy: -97.703 tors. eta vs tors. theta energy: -165.537 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1971.108052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.108052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.775908 (E_RNA) where: Base-Base interactions energy: -1349.411 where: short stacking energy: -572.251 Base-Backbone interact. energy: -4.832 local terms energy: -618.533691 where: bonds (distance) C4'-P energy: -88.650 bonds (distance) P-C4' energy: -126.155 flat angles C4'-P-C4' energy: -134.454 flat angles P-C4'-P energy: -88.286 tors. eta vs tors. theta energy: -180.988 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1935.511198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.511198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.836689 (E_RNA) where: Base-Base interactions energy: -1326.094 where: short stacking energy: -553.492 Base-Backbone interact. energy: -2.639 local terms energy: -608.103305 where: bonds (distance) C4'-P energy: -115.782 bonds (distance) P-C4' energy: -111.828 flat angles C4'-P-C4' energy: -121.908 flat angles P-C4'-P energy: -83.786 tors. eta vs tors. theta energy: -174.798 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1752.858044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.858044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.251221 (E_RNA) where: Base-Base interactions energy: -1218.674 where: short stacking energy: -496.572 Base-Backbone interact. energy: -1.832 local terms energy: -534.744350 where: bonds (distance) C4'-P energy: -96.769 bonds (distance) P-C4' energy: -106.398 flat angles C4'-P-C4' energy: -127.996 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -148.517 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1684.419562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.419562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.573950 (E_RNA) where: Base-Base interactions energy: -1159.710 where: short stacking energy: -490.952 Base-Backbone interact. energy: -0.465 local terms energy: -527.399304 where: bonds (distance) C4'-P energy: -90.182 bonds (distance) P-C4' energy: -100.578 flat angles C4'-P-C4' energy: -126.809 flat angles P-C4'-P energy: -77.528 tors. eta vs tors. theta energy: -132.303 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1616.466672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.466672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.828714 (E_RNA) where: Base-Base interactions energy: -1140.379 where: short stacking energy: -468.440 Base-Backbone interact. energy: 1.444 local terms energy: -480.893212 where: bonds (distance) C4'-P energy: -90.006 bonds (distance) P-C4' energy: -105.645 flat angles C4'-P-C4' energy: -101.459 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -126.535 Dist. restrs. and SS energy: 3.362 (S_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: 112 Temperature: 0.900000 Total energy: -2297.511908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.511908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.478076 (E_RNA) where: Base-Base interactions energy: -1595.056 where: short stacking energy: -674.172 Base-Backbone interact. energy: -2.616 local terms energy: -701.805767 where: bonds (distance) C4'-P energy: -131.834 bonds (distance) P-C4' energy: -118.962 flat angles C4'-P-C4' energy: -137.697 flat angles P-C4'-P energy: -116.519 tors. eta vs tors. theta energy: -196.794 Dist. restrs. and SS energy: 1.966 (S_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: 112 Temperature: 0.950000 Total energy: -2285.482362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.482362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.794889 (E_RNA) where: Base-Base interactions energy: -1583.329 where: short stacking energy: -657.366 Base-Backbone interact. energy: -3.231 local terms energy: -700.235577 where: bonds (distance) C4'-P energy: -125.474 bonds (distance) P-C4' energy: -116.578 flat angles C4'-P-C4' energy: -145.955 flat angles P-C4'-P energy: -111.783 tors. eta vs tors. theta energy: -200.446 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2220.447905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.447905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.274716 (E_RNA) where: Base-Base interactions energy: -1531.966 where: short stacking energy: -654.548 Base-Backbone interact. energy: -2.339 local terms energy: -690.969520 where: bonds (distance) C4'-P energy: -111.338 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -145.929 flat angles P-C4'-P energy: -100.836 tors. eta vs tors. theta energy: -203.159 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2118.214542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.983692 (E_RNA) where: Base-Base interactions energy: -1480.130 where: short stacking energy: -607.376 Base-Backbone interact. energy: -3.215 local terms energy: -636.638409 where: bonds (distance) C4'-P energy: -112.682 bonds (distance) P-C4' energy: -110.992 flat angles C4'-P-C4' energy: -135.669 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -189.409 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1943.666103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.666103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.722690 (E_RNA) where: Base-Base interactions energy: -1320.738 where: short stacking energy: -533.043 Base-Backbone interact. energy: -1.371 local terms energy: -622.613359 where: bonds (distance) C4'-P energy: -119.871 bonds (distance) P-C4' energy: -129.098 flat angles C4'-P-C4' energy: -138.673 flat angles P-C4'-P energy: -76.063 tors. eta vs tors. theta energy: -158.909 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1963.743652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.743652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.822032 (E_RNA) where: Base-Base interactions energy: -1344.979 where: short stacking energy: -567.978 Base-Backbone interact. energy: -1.064 local terms energy: -620.779764 where: bonds (distance) C4'-P energy: -110.819 bonds (distance) P-C4' energy: -103.442 flat angles C4'-P-C4' energy: -138.911 flat angles P-C4'-P energy: -83.679 tors. eta vs tors. theta energy: -183.929 Dist. restrs. and SS energy: 3.078 (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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1885.371712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.371712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.566159 (E_RNA) where: Base-Base interactions energy: -1346.208 where: short stacking energy: -545.736 Base-Backbone interact. energy: -2.177 local terms energy: -541.181091 where: bonds (distance) C4'-P energy: -104.242 bonds (distance) P-C4' energy: -91.440 flat angles C4'-P-C4' energy: -118.140 flat angles P-C4'-P energy: -64.489 tors. eta vs tors. theta energy: -162.870 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1743.532138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.532138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.587513 (E_RNA) where: Base-Base interactions energy: -1210.496 where: short stacking energy: -501.030 Base-Backbone interact. energy: 0.665 local terms energy: -537.756353 where: bonds (distance) C4'-P energy: -106.315 bonds (distance) P-C4' energy: -105.191 flat angles C4'-P-C4' energy: -116.626 flat angles P-C4'-P energy: -67.009 tors. eta vs tors. theta energy: -142.616 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1716.269077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.269077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.854162 (E_RNA) where: Base-Base interactions energy: -1175.805 where: short stacking energy: -471.381 Base-Backbone interact. energy: -4.600 local terms energy: -538.449211 where: bonds (distance) C4'-P energy: -101.724 bonds (distance) P-C4' energy: -109.531 flat angles C4'-P-C4' energy: -127.606 flat angles P-C4'-P energy: -75.269 tors. eta vs tors. theta energy: -124.319 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1597.267298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.267298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.766214 (E_RNA) where: Base-Base interactions energy: -1139.754 where: short stacking energy: -462.183 Base-Backbone interact. energy: -0.722 local terms energy: -460.290258 where: bonds (distance) C4'-P energy: -84.665 bonds (distance) P-C4' energy: -86.359 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -64.702 tors. eta vs tors. theta energy: -127.329 Dist. restrs. and SS energy: 3.499 (S_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: 113 Temperature: 0.900000 Total energy: -2309.697548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.697548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.560233 (E_RNA) where: Base-Base interactions energy: -1609.259 where: short stacking energy: -661.134 Base-Backbone interact. energy: -0.790 local terms energy: -701.510688 where: bonds (distance) C4'-P energy: -124.685 bonds (distance) P-C4' energy: -125.363 flat angles C4'-P-C4' energy: -157.812 flat angles P-C4'-P energy: -81.889 tors. eta vs tors. theta energy: -211.763 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2239.561937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.000957 (E_RNA) where: Base-Base interactions energy: -1555.607 where: short stacking energy: -645.381 Base-Backbone interact. energy: -3.029 local terms energy: -682.364821 where: bonds (distance) C4'-P energy: -112.366 bonds (distance) P-C4' energy: -130.625 flat angles C4'-P-C4' energy: -150.478 flat angles P-C4'-P energy: -86.349 tors. eta vs tors. theta energy: -202.548 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2175.524473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.524473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.777827 (E_RNA) where: Base-Base interactions energy: -1508.317 where: short stacking energy: -644.887 Base-Backbone interact. energy: -1.212 local terms energy: -668.248488 where: bonds (distance) C4'-P energy: -125.589 bonds (distance) P-C4' energy: -121.450 flat angles C4'-P-C4' energy: -135.292 flat angles P-C4'-P energy: -90.263 tors. eta vs tors. theta energy: -195.655 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2094.112433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.112433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.365204 (E_RNA) where: Base-Base interactions energy: -1469.718 where: short stacking energy: -592.364 Base-Backbone interact. energy: -1.366 local terms energy: -625.281240 where: bonds (distance) C4'-P energy: -115.837 bonds (distance) P-C4' energy: -116.618 flat angles C4'-P-C4' energy: -139.922 flat angles P-C4'-P energy: -74.084 tors. eta vs tors. theta energy: -178.821 Dist. restrs. and SS energy: 2.253 (S_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: 113 Temperature: 1.100000 Total energy: -1996.707140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.707140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.819155 (E_RNA) where: Base-Base interactions energy: -1375.661 where: short stacking energy: -566.074 Base-Backbone interact. energy: 0.126 local terms energy: -623.284327 where: bonds (distance) C4'-P energy: -106.678 bonds (distance) P-C4' energy: -118.084 flat angles C4'-P-C4' energy: -126.245 flat angles P-C4'-P energy: -97.143 tors. eta vs tors. theta energy: -175.135 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1946.370237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.370237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.127956 (E_RNA) where: Base-Base interactions energy: -1350.066 where: short stacking energy: -581.587 Base-Backbone interact. energy: 0.642 local terms energy: -599.704444 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -99.128 flat angles C4'-P-C4' energy: -128.833 flat angles P-C4'-P energy: -83.916 tors. eta vs tors. theta energy: -172.470 Dist. restrs. and SS energy: 2.758 (S_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: 113 Temperature: 1.200000 Total energy: -1942.314939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.314939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.975051 (E_RNA) where: Base-Base interactions energy: -1336.585 where: short stacking energy: -568.650 Base-Backbone interact. energy: -2.412 local terms energy: -605.977915 where: bonds (distance) C4'-P energy: -111.840 bonds (distance) P-C4' energy: -115.871 flat angles C4'-P-C4' energy: -112.649 flat angles P-C4'-P energy: -86.527 tors. eta vs tors. theta energy: -179.091 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1790.580540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.580540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.998071 (E_RNA) where: Base-Base interactions energy: -1248.880 where: short stacking energy: -511.968 Base-Backbone interact. energy: -1.417 local terms energy: -542.700817 where: bonds (distance) C4'-P energy: -103.646 bonds (distance) P-C4' energy: -100.152 flat angles C4'-P-C4' energy: -109.414 flat angles P-C4'-P energy: -89.072 tors. eta vs tors. theta energy: -140.417 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1715.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.989278 (E_RNA) where: Base-Base interactions energy: -1182.324 where: short stacking energy: -472.530 Base-Backbone interact. energy: 0.446 local terms energy: -536.111849 where: bonds (distance) C4'-P energy: -108.173 bonds (distance) P-C4' energy: -113.787 flat angles C4'-P-C4' energy: -116.804 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -135.781 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1613.898709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.898709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.939449 (E_RNA) where: Base-Base interactions energy: -1135.119 where: short stacking energy: -462.550 Base-Backbone interact. energy: -0.273 local terms energy: -483.546938 where: bonds (distance) C4'-P energy: -91.700 bonds (distance) P-C4' energy: -102.473 flat angles C4'-P-C4' energy: -113.153 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -127.690 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2335.455367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.455367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.276081 (E_RNA) where: Base-Base interactions energy: -1617.382 where: short stacking energy: -676.904 Base-Backbone interact. energy: -5.726 local terms energy: -715.168100 where: bonds (distance) C4'-P energy: -116.734 bonds (distance) P-C4' energy: -139.006 flat angles C4'-P-C4' energy: -140.520 flat angles P-C4'-P energy: -111.358 tors. eta vs tors. theta energy: -207.551 Dist. restrs. and SS energy: 2.821 (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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2235.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.982922 (E_RNA) where: Base-Base interactions energy: -1562.999 where: short stacking energy: -665.963 Base-Backbone interact. energy: -4.225 local terms energy: -670.758449 where: bonds (distance) C4'-P energy: -102.351 bonds (distance) P-C4' energy: -132.987 flat angles C4'-P-C4' energy: -135.961 flat angles P-C4'-P energy: -97.807 tors. eta vs tors. theta energy: -201.652 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: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2191.046256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.952509 (E_RNA) where: Base-Base interactions energy: -1540.375 where: short stacking energy: -641.225 Base-Backbone interact. energy: 0.773 local terms energy: -654.350452 where: bonds (distance) C4'-P energy: -118.199 bonds (distance) P-C4' energy: -124.122 flat angles C4'-P-C4' energy: -133.548 flat angles P-C4'-P energy: -86.049 tors. eta vs tors. theta energy: -192.433 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2115.633746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.633746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.384526 (E_RNA) where: Base-Base interactions energy: -1475.761 where: short stacking energy: -625.314 Base-Backbone interact. energy: -1.345 local terms energy: -640.278935 where: bonds (distance) C4'-P energy: -113.742 bonds (distance) P-C4' energy: -107.614 flat angles C4'-P-C4' energy: -139.879 flat angles P-C4'-P energy: -96.802 tors. eta vs tors. theta energy: -182.241 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2054.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.569978 (E_RNA) where: Base-Base interactions energy: -1418.610 where: short stacking energy: -582.575 Base-Backbone interact. energy: -1.669 local terms energy: -636.291170 where: bonds (distance) C4'-P energy: -116.860 bonds (distance) P-C4' energy: -111.876 flat angles C4'-P-C4' energy: -121.353 flat angles P-C4'-P energy: -95.409 tors. eta vs tors. theta energy: -190.794 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1957.263552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.263552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.185411 (E_RNA) where: Base-Base interactions energy: -1362.138 where: short stacking energy: -591.974 Base-Backbone interact. energy: -0.456 local terms energy: -596.591041 where: bonds (distance) C4'-P energy: -105.249 bonds (distance) P-C4' energy: -118.582 flat angles C4'-P-C4' energy: -130.433 flat angles P-C4'-P energy: -71.338 tors. eta vs tors. theta energy: -170.988 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1890.822478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.822478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.115346 (E_RNA) where: Base-Base interactions energy: -1316.245 where: short stacking energy: -543.031 Base-Backbone interact. energy: -3.500 local terms energy: -573.369966 where: bonds (distance) C4'-P energy: -109.878 bonds (distance) P-C4' energy: -110.283 flat angles C4'-P-C4' energy: -127.273 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -152.272 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1747.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.382985 (E_RNA) where: Base-Base interactions energy: -1221.799 where: short stacking energy: -511.467 Base-Backbone interact. energy: -2.084 local terms energy: -525.500500 where: bonds (distance) C4'-P energy: -101.538 bonds (distance) P-C4' energy: -95.229 flat angles C4'-P-C4' energy: -118.151 flat angles P-C4'-P energy: -68.515 tors. eta vs tors. theta energy: -142.067 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1716.549006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.036928 (E_RNA) where: Base-Base interactions energy: -1201.127 where: short stacking energy: -502.752 Base-Backbone interact. energy: -0.278 local terms energy: -521.631623 where: bonds (distance) C4'-P energy: -99.741 bonds (distance) P-C4' energy: -100.458 flat angles C4'-P-C4' energy: -122.630 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -133.405 Dist. restrs. and SS energy: 6.488 (S_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: 114 Temperature: 1.350000 Total energy: -1602.005442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.005442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.069421 (E_RNA) where: Base-Base interactions energy: -1151.742 where: short stacking energy: -480.104 Base-Backbone interact. energy: -0.975 local terms energy: -453.351704 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -95.373 flat angles C4'-P-C4' energy: -98.636 flat angles P-C4'-P energy: -78.109 tors. eta vs tors. theta energy: -125.727 Dist. restrs. and SS energy: 4.064 (S_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: 115 Temperature: 0.900000 Total energy: -2316.131188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.131188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.986971 (E_RNA) where: Base-Base interactions energy: -1607.640 where: short stacking energy: -694.112 Base-Backbone interact. energy: -2.813 local terms energy: -707.534231 where: bonds (distance) C4'-P energy: -131.776 bonds (distance) P-C4' energy: -118.131 flat angles C4'-P-C4' energy: -151.324 flat angles P-C4'-P energy: -95.676 tors. eta vs tors. theta energy: -210.628 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: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2259.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.202401 (E_RNA) where: Base-Base interactions energy: -1546.225 where: short stacking energy: -661.636 Base-Backbone interact. energy: -4.532 local terms energy: -710.445579 where: bonds (distance) C4'-P energy: -124.392 bonds (distance) P-C4' energy: -127.842 flat angles C4'-P-C4' energy: -161.049 flat angles P-C4'-P energy: -93.348 tors. eta vs tors. theta energy: -203.815 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2177.737158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.737158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.738009 (E_RNA) where: Base-Base interactions energy: -1500.454 where: short stacking energy: -638.523 Base-Backbone interact. energy: -0.870 local terms energy: -680.413771 where: bonds (distance) C4'-P energy: -118.744 bonds (distance) P-C4' energy: -132.305 flat angles C4'-P-C4' energy: -131.025 flat angles P-C4'-P energy: -92.579 tors. eta vs tors. theta energy: -205.761 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2119.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.723822 (E_RNA) where: Base-Base interactions energy: -1467.068 where: short stacking energy: -613.209 Base-Backbone interact. energy: -2.440 local terms energy: -652.215781 where: bonds (distance) C4'-P energy: -109.312 bonds (distance) P-C4' energy: -117.000 flat angles C4'-P-C4' energy: -130.523 flat angles P-C4'-P energy: -99.387 tors. eta vs tors. theta energy: -195.992 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2025.313454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.313454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.764313 (E_RNA) where: Base-Base interactions energy: -1394.266 where: short stacking energy: -586.446 Base-Backbone interact. energy: -1.138 local terms energy: -632.359810 where: bonds (distance) C4'-P energy: -92.063 bonds (distance) P-C4' energy: -111.235 flat angles C4'-P-C4' energy: -143.271 flat angles P-C4'-P energy: -99.779 tors. eta vs tors. theta energy: -186.013 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1930.194116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.194116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.241085 (E_RNA) where: Base-Base interactions energy: -1327.482 where: short stacking energy: -556.314 Base-Backbone interact. energy: -0.328 local terms energy: -605.431211 where: bonds (distance) C4'-P energy: -101.341 bonds (distance) P-C4' energy: -113.033 flat angles C4'-P-C4' energy: -131.147 flat angles P-C4'-P energy: -82.784 tors. eta vs tors. theta energy: -177.127 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1907.945111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.945111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.182028 (E_RNA) where: Base-Base interactions energy: -1310.192 where: short stacking energy: -552.039 Base-Backbone interact. energy: -2.267 local terms energy: -597.723322 where: bonds (distance) C4'-P energy: -127.704 bonds (distance) P-C4' energy: -101.056 flat angles C4'-P-C4' energy: -135.885 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -162.043 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1741.881244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.881244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.667180 (E_RNA) where: Base-Base interactions energy: -1222.620 where: short stacking energy: -508.097 Base-Backbone interact. energy: -2.130 local terms energy: -519.916680 where: bonds (distance) C4'-P energy: -98.804 bonds (distance) P-C4' energy: -101.120 flat angles C4'-P-C4' energy: -114.474 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -142.736 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1649.619221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.619221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.735122 (E_RNA) where: Base-Base interactions energy: -1134.764 where: short stacking energy: -470.958 Base-Backbone interact. energy: -4.015 local terms energy: -518.956461 where: bonds (distance) C4'-P energy: -107.409 bonds (distance) P-C4' energy: -94.133 flat angles C4'-P-C4' energy: -108.098 flat angles P-C4'-P energy: -77.311 tors. eta vs tors. theta energy: -132.005 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1606.937686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.937686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.683746 (E_RNA) where: Base-Base interactions energy: -1118.344 where: short stacking energy: -452.659 Base-Backbone interact. energy: -2.444 local terms energy: -489.896134 where: bonds (distance) C4'-P energy: -102.033 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -113.331 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -117.980 Dist. restrs. and SS energy: 3.746 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2310.898032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.898032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.094944 (E_RNA) where: Base-Base interactions energy: -1616.227 where: short stacking energy: -662.414 Base-Backbone interact. energy: -6.113 local terms energy: -689.754826 where: bonds (distance) C4'-P energy: -121.911 bonds (distance) P-C4' energy: -124.810 flat angles C4'-P-C4' energy: -137.061 flat angles P-C4'-P energy: -102.412 tors. eta vs tors. theta energy: -203.560 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2209.096794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.096794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.024259 (E_RNA) where: Base-Base interactions energy: -1541.583 where: short stacking energy: -645.137 Base-Backbone interact. energy: -0.774 local terms energy: -668.667882 where: bonds (distance) C4'-P energy: -108.979 bonds (distance) P-C4' energy: -113.724 flat angles C4'-P-C4' energy: -149.405 flat angles P-C4'-P energy: -104.729 tors. eta vs tors. theta energy: -191.832 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2179.413107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.413107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.305552 (E_RNA) where: Base-Base interactions energy: -1501.563 where: short stacking energy: -620.708 Base-Backbone interact. energy: -0.999 local terms energy: -678.743328 where: bonds (distance) C4'-P energy: -110.927 bonds (distance) P-C4' energy: -126.425 flat angles C4'-P-C4' energy: -142.251 flat angles P-C4'-P energy: -100.700 tors. eta vs tors. theta energy: -198.440 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2140.569696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.569696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.268850 (E_RNA) where: Base-Base interactions energy: -1488.079 where: short stacking energy: -615.876 Base-Backbone interact. energy: -1.787 local terms energy: -652.402422 where: bonds (distance) C4'-P energy: -123.406 bonds (distance) P-C4' energy: -131.075 flat angles C4'-P-C4' energy: -132.776 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -185.805 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1988.537891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.537891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.344931 (E_RNA) where: Base-Base interactions energy: -1372.948 where: short stacking energy: -570.946 Base-Backbone interact. energy: -2.618 local terms energy: -614.779474 where: bonds (distance) C4'-P energy: -113.049 bonds (distance) P-C4' energy: -121.269 flat angles C4'-P-C4' energy: -141.235 flat angles P-C4'-P energy: -84.698 tors. eta vs tors. theta energy: -154.528 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1951.791340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.791340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.803965 (E_RNA) where: Base-Base interactions energy: -1346.254 where: short stacking energy: -574.970 Base-Backbone interact. energy: -2.572 local terms energy: -605.977303 where: bonds (distance) C4'-P energy: -103.810 bonds (distance) P-C4' energy: -110.470 flat angles C4'-P-C4' energy: -125.585 flat angles P-C4'-P energy: -88.631 tors. eta vs tors. theta energy: -177.481 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1888.886827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.886827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.012265 (E_RNA) where: Base-Base interactions energy: -1314.304 where: short stacking energy: -589.871 Base-Backbone interact. energy: -1.188 local terms energy: -575.520544 where: bonds (distance) C4'-P energy: -102.258 bonds (distance) P-C4' energy: -93.534 flat angles C4'-P-C4' energy: -120.276 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -182.724 Dist. restrs. and SS energy: 2.125 (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: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1774.757313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.757313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.995283 (E_RNA) where: Base-Base interactions energy: -1238.863 where: short stacking energy: -514.540 Base-Backbone interact. energy: 3.238 local terms energy: -540.369923 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -95.394 flat angles C4'-P-C4' energy: -133.571 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -142.042 Dist. restrs. and SS energy: 1.238 (S_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: 116 Temperature: 1.300000 Total energy: -1681.447455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.407384 (E_RNA) where: Base-Base interactions energy: -1192.098 where: short stacking energy: -486.191 Base-Backbone interact. energy: -1.616 local terms energy: -492.693911 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -85.970 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -76.801 tors. eta vs tors. theta energy: -133.700 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1626.369577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.369577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.246995 (E_RNA) where: Base-Base interactions energy: -1149.860 where: short stacking energy: -488.415 Base-Backbone interact. energy: 0.346 local terms energy: -481.732612 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -103.030 flat angles C4'-P-C4' energy: -102.030 flat angles P-C4'-P energy: -54.946 tors. eta vs tors. theta energy: -145.121 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2309.105374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.105374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.451514 (E_RNA) where: Base-Base interactions energy: -1613.384 where: short stacking energy: -661.526 Base-Backbone interact. energy: 0.361 local terms energy: -698.428367 where: bonds (distance) C4'-P energy: -123.860 bonds (distance) P-C4' energy: -120.319 flat angles C4'-P-C4' energy: -150.667 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -201.774 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2231.340875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.340875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.419469 (E_RNA) where: Base-Base interactions energy: -1533.969 where: short stacking energy: -664.619 Base-Backbone interact. energy: -1.878 local terms energy: -697.572386 where: bonds (distance) C4'-P energy: -119.929 bonds (distance) P-C4' energy: -137.099 flat angles C4'-P-C4' energy: -145.910 flat angles P-C4'-P energy: -98.389 tors. eta vs tors. theta energy: -196.245 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2159.299179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.299179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.239314 (E_RNA) where: Base-Base interactions energy: -1500.832 where: short stacking energy: -641.682 Base-Backbone interact. energy: -4.097 local terms energy: -656.311055 where: bonds (distance) C4'-P energy: -111.085 bonds (distance) P-C4' energy: -106.508 flat angles C4'-P-C4' energy: -150.079 flat angles P-C4'-P energy: -99.276 tors. eta vs tors. theta energy: -189.364 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2129.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.448333 (E_RNA) where: Base-Base interactions energy: -1469.346 where: short stacking energy: -633.052 Base-Backbone interact. energy: -1.023 local terms energy: -663.079063 where: bonds (distance) C4'-P energy: -118.473 bonds (distance) P-C4' energy: -113.381 flat angles C4'-P-C4' energy: -139.438 flat angles P-C4'-P energy: -101.981 tors. eta vs tors. theta energy: -189.806 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1958.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.804869 (E_RNA) where: Base-Base interactions energy: -1350.411 where: short stacking energy: -558.951 Base-Backbone interact. energy: -2.515 local terms energy: -607.878881 where: bonds (distance) C4'-P energy: -115.183 bonds (distance) P-C4' energy: -108.818 flat angles C4'-P-C4' energy: -130.722 flat angles P-C4'-P energy: -91.194 tors. eta vs tors. theta energy: -161.961 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1951.110857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.110857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.883018 (E_RNA) where: Base-Base interactions energy: -1361.875 where: short stacking energy: -573.373 Base-Backbone interact. energy: 2.722 local terms energy: -593.730203 where: bonds (distance) C4'-P energy: -102.006 bonds (distance) P-C4' energy: -111.474 flat angles C4'-P-C4' energy: -125.813 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -170.204 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1872.362542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.362542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.908227 (E_RNA) where: Base-Base interactions energy: -1292.558 where: short stacking energy: -549.363 Base-Backbone interact. energy: 0.536 local terms energy: -582.886067 where: bonds (distance) C4'-P energy: -109.326 bonds (distance) P-C4' energy: -103.037 flat angles C4'-P-C4' energy: -133.930 flat angles P-C4'-P energy: -72.185 tors. eta vs tors. theta energy: -164.408 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1814.793977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.793977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.321244 (E_RNA) where: Base-Base interactions energy: -1253.186 where: short stacking energy: -514.059 Base-Backbone interact. energy: -1.494 local terms energy: -562.641292 where: bonds (distance) C4'-P energy: -100.021 bonds (distance) P-C4' energy: -108.906 flat angles C4'-P-C4' energy: -121.366 flat angles P-C4'-P energy: -83.655 tors. eta vs tors. theta energy: -148.693 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1681.010017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.010017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.308671 (E_RNA) where: Base-Base interactions energy: -1182.309 where: short stacking energy: -499.159 Base-Backbone interact. energy: -1.307 local terms energy: -500.692767 where: bonds (distance) C4'-P energy: -94.267 bonds (distance) P-C4' energy: -89.020 flat angles C4'-P-C4' energy: -121.456 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -136.046 Dist. restrs. and SS energy: 3.299 (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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1596.891513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.280096 (E_RNA) where: Base-Base interactions energy: -1120.642 where: short stacking energy: -468.090 Base-Backbone interact. energy: 4.251 local terms energy: -488.888157 where: bonds (distance) C4'-P energy: -102.640 bonds (distance) P-C4' energy: -101.224 flat angles C4'-P-C4' energy: -114.266 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -122.754 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2305.597876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.597876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.362775 (E_RNA) where: Base-Base interactions energy: -1584.260 where: short stacking energy: -652.652 Base-Backbone interact. energy: -1.757 local terms energy: -721.345707 where: bonds (distance) C4'-P energy: -133.971 bonds (distance) P-C4' energy: -131.102 flat angles C4'-P-C4' energy: -154.041 flat angles P-C4'-P energy: -97.791 tors. eta vs tors. theta energy: -204.441 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2259.185389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.185389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.653886 (E_RNA) where: Base-Base interactions energy: -1566.206 where: short stacking energy: -655.113 Base-Backbone interact. energy: -3.807 local terms energy: -690.640960 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -130.705 flat angles C4'-P-C4' energy: -146.444 flat angles P-C4'-P energy: -98.057 tors. eta vs tors. theta energy: -202.043 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2161.581813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.581813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.334464 (E_RNA) where: Base-Base interactions energy: -1481.624 where: short stacking energy: -623.551 Base-Backbone interact. energy: -0.422 local terms energy: -681.287997 where: bonds (distance) C4'-P energy: -130.569 bonds (distance) P-C4' energy: -128.921 flat angles C4'-P-C4' energy: -138.308 flat angles P-C4'-P energy: -96.396 tors. eta vs tors. theta energy: -187.095 Dist. restrs. and SS energy: 1.753 (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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2145.466955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.466955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.936075 (E_RNA) where: Base-Base interactions energy: -1478.515 where: short stacking energy: -623.143 Base-Backbone interact. energy: -0.749 local terms energy: -668.671886 where: bonds (distance) C4'-P energy: -125.178 bonds (distance) P-C4' energy: -132.319 flat angles C4'-P-C4' energy: -135.058 flat angles P-C4'-P energy: -88.402 tors. eta vs tors. theta energy: -187.716 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2002.086516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.086516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.362140 (E_RNA) where: Base-Base interactions energy: -1392.125 where: short stacking energy: -593.879 Base-Backbone interact. energy: -3.242 local terms energy: -608.995120 where: bonds (distance) C4'-P energy: -104.692 bonds (distance) P-C4' energy: -125.904 flat angles C4'-P-C4' energy: -113.554 flat angles P-C4'-P energy: -91.840 tors. eta vs tors. theta energy: -173.005 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1922.868148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.868148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.305486 (E_RNA) where: Base-Base interactions energy: -1323.610 where: short stacking energy: -533.817 Base-Backbone interact. energy: -5.063 local terms energy: -595.632482 where: bonds (distance) C4'-P energy: -105.592 bonds (distance) P-C4' energy: -121.551 flat angles C4'-P-C4' energy: -130.960 flat angles P-C4'-P energy: -78.438 tors. eta vs tors. theta energy: -159.091 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1884.664742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.664742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.787006 (E_RNA) where: Base-Base interactions energy: -1286.085 where: short stacking energy: -555.981 Base-Backbone interact. energy: -2.135 local terms energy: -598.567273 where: bonds (distance) C4'-P energy: -107.032 bonds (distance) P-C4' energy: -112.556 flat angles C4'-P-C4' energy: -127.599 flat angles P-C4'-P energy: -85.714 tors. eta vs tors. theta energy: -165.666 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1774.692274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.692274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.196469 (E_RNA) where: Base-Base interactions energy: -1201.440 where: short stacking energy: -514.237 Base-Backbone interact. energy: 0.899 local terms energy: -578.655373 where: bonds (distance) C4'-P energy: -119.603 bonds (distance) P-C4' energy: -116.774 flat angles C4'-P-C4' energy: -116.637 flat angles P-C4'-P energy: -72.299 tors. eta vs tors. theta energy: -153.342 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1693.076803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.076803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.722826 (E_RNA) where: Base-Base interactions energy: -1189.604 where: short stacking energy: -490.689 Base-Backbone interact. energy: -1.845 local terms energy: -504.274111 where: bonds (distance) C4'-P energy: -88.506 bonds (distance) P-C4' energy: -79.179 flat angles C4'-P-C4' energy: -125.820 flat angles P-C4'-P energy: -74.168 tors. eta vs tors. theta energy: -136.602 Dist. restrs. and SS energy: 2.646 (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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1612.024476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.024476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.542851 (E_RNA) where: Base-Base interactions energy: -1133.749 where: short stacking energy: -458.685 Base-Backbone interact. energy: -2.734 local terms energy: -482.060009 where: bonds (distance) C4'-P energy: -85.399 bonds (distance) P-C4' energy: -94.938 flat angles C4'-P-C4' energy: -111.364 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -125.576 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2310.162249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.162249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.813181 (E_RNA) where: Base-Base interactions energy: -1615.447 where: short stacking energy: -693.126 Base-Backbone interact. energy: 0.495 local terms energy: -696.861121 where: bonds (distance) C4'-P energy: -115.593 bonds (distance) P-C4' energy: -121.199 flat angles C4'-P-C4' energy: -152.085 flat angles P-C4'-P energy: -108.204 tors. eta vs tors. theta energy: -199.780 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2233.167936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.167936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.937069 (E_RNA) where: Base-Base interactions energy: -1559.583 where: short stacking energy: -648.495 Base-Backbone interact. energy: -4.122 local terms energy: -671.232029 where: bonds (distance) C4'-P energy: -116.046 bonds (distance) P-C4' energy: -117.705 flat angles C4'-P-C4' energy: -143.300 flat angles P-C4'-P energy: -98.038 tors. eta vs tors. theta energy: -196.143 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2144.341309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.341309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.714468 (E_RNA) where: Base-Base interactions energy: -1490.807 where: short stacking energy: -624.278 Base-Backbone interact. energy: -1.858 local terms energy: -653.049507 where: bonds (distance) C4'-P energy: -126.849 bonds (distance) P-C4' energy: -114.029 flat angles C4'-P-C4' energy: -135.092 flat angles P-C4'-P energy: -90.894 tors. eta vs tors. theta energy: -186.185 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2130.430673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.430673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.624883 (E_RNA) where: Base-Base interactions energy: -1479.102 where: short stacking energy: -621.874 Base-Backbone interact. energy: -4.462 local terms energy: -649.061815 where: bonds (distance) C4'-P energy: -110.389 bonds (distance) P-C4' energy: -120.493 flat angles C4'-P-C4' energy: -138.444 flat angles P-C4'-P energy: -75.185 tors. eta vs tors. theta energy: -204.550 Dist. restrs. and SS energy: 2.194 (S_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: 119 Temperature: 1.100000 Total energy: -2015.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.300256 (E_RNA) where: Base-Base interactions energy: -1384.575 where: short stacking energy: -591.199 Base-Backbone interact. energy: -1.403 local terms energy: -631.322566 where: bonds (distance) C4'-P energy: -118.032 bonds (distance) P-C4' energy: -123.851 flat angles C4'-P-C4' energy: -126.063 flat angles P-C4'-P energy: -87.645 tors. eta vs tors. theta energy: -175.731 Dist. restrs. and SS energy: 1.915 (S_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: 119 Temperature: 1.150000 Total energy: -1953.902314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.902314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.717671 (E_RNA) where: Base-Base interactions energy: -1359.844 where: short stacking energy: -570.992 Base-Backbone interact. energy: 0.329 local terms energy: -596.202580 where: bonds (distance) C4'-P energy: -114.786 bonds (distance) P-C4' energy: -104.818 flat angles C4'-P-C4' energy: -114.482 flat angles P-C4'-P energy: -84.543 tors. eta vs tors. theta energy: -177.574 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1886.308862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.308862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.548105 (E_RNA) where: Base-Base interactions energy: -1303.957 where: short stacking energy: -555.765 Base-Backbone interact. energy: -1.449 local terms energy: -582.141634 where: bonds (distance) C4'-P energy: -93.026 bonds (distance) P-C4' energy: -107.757 flat angles C4'-P-C4' energy: -134.688 flat angles P-C4'-P energy: -76.870 tors. eta vs tors. theta energy: -169.801 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1820.229697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.229697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.952843 (E_RNA) where: Base-Base interactions energy: -1273.108 where: short stacking energy: -528.116 Base-Backbone interact. energy: -3.265 local terms energy: -546.579981 where: bonds (distance) C4'-P energy: -91.116 bonds (distance) P-C4' energy: -115.918 flat angles C4'-P-C4' energy: -118.427 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -153.635 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1692.429760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.429760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.207442 (E_RNA) where: Base-Base interactions energy: -1167.014 where: short stacking energy: -484.937 Base-Backbone interact. energy: -1.053 local terms energy: -529.140498 where: bonds (distance) C4'-P energy: -104.862 bonds (distance) P-C4' energy: -104.586 flat angles C4'-P-C4' energy: -111.519 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -130.880 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1646.695559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.695559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.470514 (E_RNA) where: Base-Base interactions energy: -1116.764 where: short stacking energy: -454.531 Base-Backbone interact. energy: 1.529 local terms energy: -535.235646 where: bonds (distance) C4'-P energy: -98.693 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -107.705 flat angles P-C4'-P energy: -86.551 tors. eta vs tors. theta energy: -125.893 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2317.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.849459 (E_RNA) where: Base-Base interactions energy: -1594.327 where: short stacking energy: -655.672 Base-Backbone interact. energy: -6.077 local terms energy: -718.445312 where: bonds (distance) C4'-P energy: -128.841 bonds (distance) P-C4' energy: -129.798 flat angles C4'-P-C4' energy: -139.368 flat angles P-C4'-P energy: -111.747 tors. eta vs tors. theta energy: -208.691 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2246.101520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.101520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.100023 (E_RNA) where: Base-Base interactions energy: -1565.134 where: short stacking energy: -667.205 Base-Backbone interact. energy: 0.787 local terms energy: -683.753139 where: bonds (distance) C4'-P energy: -129.301 bonds (distance) P-C4' energy: -122.251 flat angles C4'-P-C4' energy: -150.066 flat angles P-C4'-P energy: -92.186 tors. eta vs tors. theta energy: -189.950 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2198.808193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.808193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.071875 (E_RNA) where: Base-Base interactions energy: -1539.117 where: short stacking energy: -640.071 Base-Backbone interact. energy: -0.181 local terms energy: -662.773909 where: bonds (distance) C4'-P energy: -119.526 bonds (distance) P-C4' energy: -110.887 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -90.866 tors. eta vs tors. theta energy: -195.432 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2083.008511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.008511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.324339 (E_RNA) where: Base-Base interactions energy: -1447.375 where: short stacking energy: -605.098 Base-Backbone interact. energy: -3.437 local terms energy: -634.512311 where: bonds (distance) C4'-P energy: -124.026 bonds (distance) P-C4' energy: -116.948 flat angles C4'-P-C4' energy: -124.065 flat angles P-C4'-P energy: -84.523 tors. eta vs tors. theta energy: -184.950 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2004.683011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.683011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.429517 (E_RNA) where: Base-Base interactions energy: -1399.852 where: short stacking energy: -573.941 Base-Backbone interact. energy: -2.873 local terms energy: -604.703728 where: bonds (distance) C4'-P energy: -127.064 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -126.542 flat angles P-C4'-P energy: -78.483 tors. eta vs tors. theta energy: -159.153 Dist. restrs. and SS energy: 2.747 (S_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: 120 Temperature: 1.150000 Total energy: -1932.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.546706 (E_RNA) where: Base-Base interactions energy: -1349.299 where: short stacking energy: -571.485 Base-Backbone interact. energy: -1.037 local terms energy: -584.210433 where: bonds (distance) C4'-P energy: -111.092 bonds (distance) P-C4' energy: -101.082 flat angles C4'-P-C4' energy: -129.681 flat angles P-C4'-P energy: -80.427 tors. eta vs tors. theta energy: -161.928 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1844.653084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.653084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.275147 (E_RNA) where: Base-Base interactions energy: -1256.348 where: short stacking energy: -545.562 Base-Backbone interact. energy: -2.794 local terms energy: -589.132864 where: bonds (distance) C4'-P energy: -104.421 bonds (distance) P-C4' energy: -112.363 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -80.845 tors. eta vs tors. theta energy: -157.011 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1794.720653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.720653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.166874 (E_RNA) where: Base-Base interactions energy: -1222.862 where: short stacking energy: -523.871 Base-Backbone interact. energy: -2.796 local terms energy: -572.509349 where: bonds (distance) C4'-P energy: -112.535 bonds (distance) P-C4' energy: -123.233 flat angles C4'-P-C4' energy: -115.304 flat angles P-C4'-P energy: -74.568 tors. eta vs tors. theta energy: -146.870 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1685.821692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.821692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.478516 (E_RNA) where: Base-Base interactions energy: -1159.690 where: short stacking energy: -482.323 Base-Backbone interact. energy: -3.375 local terms energy: -525.413603 where: bonds (distance) C4'-P energy: -98.364 bonds (distance) P-C4' energy: -104.311 flat angles C4'-P-C4' energy: -115.767 flat angles P-C4'-P energy: -68.189 tors. eta vs tors. theta energy: -138.782 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1641.502771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.502771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.452081 (E_RNA) where: Base-Base interactions energy: -1135.578 where: short stacking energy: -480.623 Base-Backbone interact. energy: -3.107 local terms energy: -506.767461 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -102.243 flat angles C4'-P-C4' energy: -121.492 flat angles P-C4'-P energy: -62.717 tors. eta vs tors. theta energy: -140.813 Dist. restrs. and SS energy: 3.949 (S_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: 121 Temperature: 0.900000 Total energy: -2328.742697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.742697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.275491 (E_RNA) where: Base-Base interactions energy: -1628.592 where: short stacking energy: -688.717 Base-Backbone interact. energy: -2.834 local terms energy: -698.849284 where: bonds (distance) C4'-P energy: -124.925 bonds (distance) P-C4' energy: -128.990 flat angles C4'-P-C4' energy: -134.594 flat angles P-C4'-P energy: -99.699 tors. eta vs tors. theta energy: -210.642 Dist. restrs. and SS energy: 1.533 (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: 121 Temperature: 0.950000 Total energy: -2240.075296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.075296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.160979 (E_RNA) where: Base-Base interactions energy: -1534.945 where: short stacking energy: -652.524 Base-Backbone interact. energy: -2.930 local terms energy: -703.286338 where: bonds (distance) C4'-P energy: -131.138 bonds (distance) P-C4' energy: -127.579 flat angles C4'-P-C4' energy: -138.646 flat angles P-C4'-P energy: -100.976 tors. eta vs tors. theta energy: -204.947 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2207.904551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.904551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.282643 (E_RNA) where: Base-Base interactions energy: -1529.028 where: short stacking energy: -650.936 Base-Backbone interact. energy: -4.459 local terms energy: -677.795756 where: bonds (distance) C4'-P energy: -110.581 bonds (distance) P-C4' energy: -126.989 flat angles C4'-P-C4' energy: -148.676 flat angles P-C4'-P energy: -100.196 tors. eta vs tors. theta energy: -191.353 Dist. restrs. and SS energy: 3.378 (S_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: 121 Temperature: 1.050000 Total energy: -2091.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.469243 (E_RNA) where: Base-Base interactions energy: -1444.760 where: short stacking energy: -619.352 Base-Backbone interact. energy: 0.120 local terms energy: -648.828887 where: bonds (distance) C4'-P energy: -108.790 bonds (distance) P-C4' energy: -115.095 flat angles C4'-P-C4' energy: -145.905 flat angles P-C4'-P energy: -94.902 tors. eta vs tors. theta energy: -184.137 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2006.685168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.685168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.025262 (E_RNA) where: Base-Base interactions energy: -1409.602 where: short stacking energy: -594.582 Base-Backbone interact. energy: -1.260 local terms energy: -598.163062 where: bonds (distance) C4'-P energy: -120.173 bonds (distance) P-C4' energy: -105.920 flat angles C4'-P-C4' energy: -125.521 flat angles P-C4'-P energy: -76.005 tors. eta vs tors. theta energy: -170.545 Dist. restrs. and SS energy: 2.340 (S_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: 121 Temperature: 1.150000 Total energy: -1918.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.493964 (E_RNA) where: Base-Base interactions energy: -1339.170 where: short stacking energy: -563.458 Base-Backbone interact. energy: -1.971 local terms energy: -580.352261 where: bonds (distance) C4'-P energy: -88.842 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -129.509 flat angles P-C4'-P energy: -81.394 tors. eta vs tors. theta energy: -164.336 Dist. restrs. and SS energy: 3.426 (S_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: 121 Temperature: 1.200000 Total energy: -1866.576301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.576301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.516097 (E_RNA) where: Base-Base interactions energy: -1295.994 where: short stacking energy: -545.651 Base-Backbone interact. energy: -1.136 local terms energy: -571.385926 where: bonds (distance) C4'-P energy: -108.630 bonds (distance) P-C4' energy: -102.556 flat angles C4'-P-C4' energy: -133.368 flat angles P-C4'-P energy: -68.433 tors. eta vs tors. theta energy: -158.399 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1826.407648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.407648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.925160 (E_RNA) where: Base-Base interactions energy: -1266.701 where: short stacking energy: -534.522 Base-Backbone interact. energy: -2.215 local terms energy: -560.009584 where: bonds (distance) C4'-P energy: -97.054 bonds (distance) P-C4' energy: -108.167 flat angles C4'-P-C4' energy: -115.883 flat angles P-C4'-P energy: -74.011 tors. eta vs tors. theta energy: -164.895 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1623.624702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.624702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.698612 (E_RNA) where: Base-Base interactions energy: -1117.242 where: short stacking energy: -455.697 Base-Backbone interact. energy: -0.118 local terms energy: -510.338455 where: bonds (distance) C4'-P energy: -100.774 bonds (distance) P-C4' energy: -100.713 flat angles C4'-P-C4' energy: -112.383 flat angles P-C4'-P energy: -70.257 tors. eta vs tors. theta energy: -126.212 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1641.557968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.557968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.186931 (E_RNA) where: Base-Base interactions energy: -1133.809 where: short stacking energy: -447.527 Base-Backbone interact. energy: -3.881 local terms energy: -508.496834 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -98.229 flat angles C4'-P-C4' energy: -109.069 flat angles P-C4'-P energy: -76.435 tors. eta vs tors. theta energy: -124.843 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2328.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.256357 (E_RNA) where: Base-Base interactions energy: -1621.956 where: short stacking energy: -666.611 Base-Backbone interact. energy: -4.854 local terms energy: -704.446054 where: bonds (distance) C4'-P energy: -129.274 bonds (distance) P-C4' energy: -117.136 flat angles C4'-P-C4' energy: -143.274 flat angles P-C4'-P energy: -104.405 tors. eta vs tors. theta energy: -210.356 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2240.703384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.703384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.447856 (E_RNA) where: Base-Base interactions energy: -1574.088 where: short stacking energy: -649.208 Base-Backbone interact. energy: 0.022 local terms energy: -668.381409 where: bonds (distance) C4'-P energy: -115.215 bonds (distance) P-C4' energy: -126.303 flat angles C4'-P-C4' energy: -146.399 flat angles P-C4'-P energy: -76.851 tors. eta vs tors. theta energy: -203.612 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2193.934527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.934527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.744531 (E_RNA) where: Base-Base interactions energy: -1514.092 where: short stacking energy: -651.146 Base-Backbone interact. energy: -4.700 local terms energy: -676.952483 where: bonds (distance) C4'-P energy: -122.071 bonds (distance) P-C4' energy: -123.029 flat angles C4'-P-C4' energy: -143.778 flat angles P-C4'-P energy: -98.782 tors. eta vs tors. theta energy: -189.293 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2124.758091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.758091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.258641 (E_RNA) where: Base-Base interactions energy: -1465.874 where: short stacking energy: -616.861 Base-Backbone interact. energy: -2.533 local terms energy: -657.851484 where: bonds (distance) C4'-P energy: -113.761 bonds (distance) P-C4' energy: -125.084 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -90.339 tors. eta vs tors. theta energy: -193.056 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2015.265296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.265296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.362069 (E_RNA) where: Base-Base interactions energy: -1390.462 where: short stacking energy: -604.802 Base-Backbone interact. energy: -2.795 local terms energy: -625.105149 where: bonds (distance) C4'-P energy: -113.481 bonds (distance) P-C4' energy: -100.810 flat angles C4'-P-C4' energy: -132.770 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -179.761 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1939.347161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.347161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.733541 (E_RNA) where: Base-Base interactions energy: -1312.115 where: short stacking energy: -558.613 Base-Backbone interact. energy: -3.566 local terms energy: -626.053136 where: bonds (distance) C4'-P energy: -125.666 bonds (distance) P-C4' energy: -116.816 flat angles C4'-P-C4' energy: -119.518 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -171.597 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1877.703823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.703823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.271147 (E_RNA) where: Base-Base interactions energy: -1287.460 where: short stacking energy: -560.135 Base-Backbone interact. energy: 1.691 local terms energy: -594.502806 where: bonds (distance) C4'-P energy: -95.853 bonds (distance) P-C4' energy: -121.634 flat angles C4'-P-C4' energy: -133.494 flat angles P-C4'-P energy: -80.873 tors. eta vs tors. theta energy: -162.648 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1800.291033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.291033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.544791 (E_RNA) where: Base-Base interactions energy: -1285.911 where: short stacking energy: -530.639 Base-Backbone interact. energy: -2.275 local terms energy: -514.358693 where: bonds (distance) C4'-P energy: -90.769 bonds (distance) P-C4' energy: -95.221 flat angles C4'-P-C4' energy: -106.543 flat angles P-C4'-P energy: -78.255 tors. eta vs tors. theta energy: -143.569 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1651.179498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.179498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.671599 (E_RNA) where: Base-Base interactions energy: -1132.518 where: short stacking energy: -454.982 Base-Backbone interact. energy: -3.450 local terms energy: -516.703754 where: bonds (distance) C4'-P energy: -93.800 bonds (distance) P-C4' energy: -119.887 flat angles C4'-P-C4' energy: -118.467 flat angles P-C4'-P energy: -69.615 tors. eta vs tors. theta energy: -114.934 Dist. restrs. and SS energy: 1.492 (S_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: 122 Temperature: 1.350000 Total energy: -1610.236182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.236182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.595119 (E_RNA) where: Base-Base interactions energy: -1107.093 where: short stacking energy: -433.027 Base-Backbone interact. energy: -1.827 local terms energy: -506.675243 where: bonds (distance) C4'-P energy: -118.340 bonds (distance) P-C4' energy: -92.090 flat angles C4'-P-C4' energy: -124.092 flat angles P-C4'-P energy: -62.909 tors. eta vs tors. theta energy: -109.245 Dist. restrs. and SS energy: 5.359 (S_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: 123 Temperature: 0.900000 Total energy: -2313.953838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.953838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.016026 (E_RNA) where: Base-Base interactions energy: -1623.142 where: short stacking energy: -677.721 Base-Backbone interact. energy: -0.841 local terms energy: -692.033928 where: bonds (distance) C4'-P energy: -128.473 bonds (distance) P-C4' energy: -134.366 flat angles C4'-P-C4' energy: -143.987 flat angles P-C4'-P energy: -84.406 tors. eta vs tors. theta energy: -200.803 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2226.910193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.910193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.655164 (E_RNA) where: Base-Base interactions energy: -1551.249 where: short stacking energy: -646.379 Base-Backbone interact. energy: -4.063 local terms energy: -672.342445 where: bonds (distance) C4'-P energy: -111.490 bonds (distance) P-C4' energy: -125.616 flat angles C4'-P-C4' energy: -145.735 flat angles P-C4'-P energy: -93.082 tors. eta vs tors. theta energy: -196.419 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2179.663282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.663282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.812891 (E_RNA) where: Base-Base interactions energy: -1519.926 where: short stacking energy: -650.857 Base-Backbone interact. energy: -0.305 local terms energy: -661.581649 where: bonds (distance) C4'-P energy: -120.325 bonds (distance) P-C4' energy: -117.641 flat angles C4'-P-C4' energy: -129.126 flat angles P-C4'-P energy: -93.713 tors. eta vs tors. theta energy: -200.777 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2097.636495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.636495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.867009 (E_RNA) where: Base-Base interactions energy: -1448.917 where: short stacking energy: -596.847 Base-Backbone interact. energy: -0.064 local terms energy: -650.886302 where: bonds (distance) C4'-P energy: -109.816 bonds (distance) P-C4' energy: -118.470 flat angles C4'-P-C4' energy: -146.011 flat angles P-C4'-P energy: -98.534 tors. eta vs tors. theta energy: -178.054 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2011.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.164181 (E_RNA) where: Base-Base interactions energy: -1389.414 where: short stacking energy: -572.837 Base-Backbone interact. energy: 0.478 local terms energy: -626.228567 where: bonds (distance) C4'-P energy: -106.634 bonds (distance) P-C4' energy: -113.738 flat angles C4'-P-C4' energy: -131.701 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -178.106 Dist. restrs. and SS energy: 3.608 (S_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: -1925.778206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.778206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.934718 (E_RNA) where: Base-Base interactions energy: -1322.193 where: short stacking energy: -554.705 Base-Backbone interact. energy: 0.114 local terms energy: -605.856146 where: bonds (distance) C4'-P energy: -117.782 bonds (distance) P-C4' energy: -115.863 flat angles C4'-P-C4' energy: -120.385 flat angles P-C4'-P energy: -84.157 tors. eta vs tors. theta energy: -167.669 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1812.634742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.634742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.478431 (E_RNA) where: Base-Base interactions energy: -1245.987 where: short stacking energy: -530.807 Base-Backbone interact. energy: -0.795 local terms energy: -567.696456 where: bonds (distance) C4'-P energy: -85.750 bonds (distance) P-C4' energy: -111.605 flat angles C4'-P-C4' energy: -126.556 flat angles P-C4'-P energy: -84.415 tors. eta vs tors. theta energy: -159.371 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1739.891389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.891389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.813866 (E_RNA) where: Base-Base interactions energy: -1224.039 where: short stacking energy: -485.242 Base-Backbone interact. energy: -1.117 local terms energy: -517.657056 where: bonds (distance) C4'-P energy: -85.136 bonds (distance) P-C4' energy: -94.084 flat angles C4'-P-C4' energy: -125.229 flat angles P-C4'-P energy: -84.050 tors. eta vs tors. theta energy: -129.159 Dist. restrs. and SS energy: 2.922 (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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1672.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.713368 (E_RNA) where: Base-Base interactions energy: -1171.485 where: short stacking energy: -467.796 Base-Backbone interact. energy: -4.229 local terms energy: -498.999154 where: bonds (distance) C4'-P energy: -101.628 bonds (distance) P-C4' energy: -92.989 flat angles C4'-P-C4' energy: -106.383 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -134.983 Dist. restrs. and SS energy: 2.641 (S_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: 123 Temperature: 1.350000 Total energy: -1561.313389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.313389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.263370 (E_RNA) where: Base-Base interactions energy: -1104.515 where: short stacking energy: -449.005 Base-Backbone interact. energy: 8.625 local terms energy: -478.373087 where: bonds (distance) C4'-P energy: -93.168 bonds (distance) P-C4' energy: -109.318 flat angles C4'-P-C4' energy: -105.785 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -114.124 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2297.409760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.409760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.711271 (E_RNA) where: Base-Base interactions energy: -1606.832 where: short stacking energy: -674.528 Base-Backbone interact. energy: -2.276 local terms energy: -689.602337 where: bonds (distance) C4'-P energy: -121.479 bonds (distance) P-C4' energy: -133.223 flat angles C4'-P-C4' energy: -143.633 flat angles P-C4'-P energy: -100.689 tors. eta vs tors. theta energy: -190.578 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2231.444146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.444146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.451106 (E_RNA) where: Base-Base interactions energy: -1550.924 where: short stacking energy: -636.369 Base-Backbone interact. energy: -4.199 local terms energy: -677.328074 where: bonds (distance) C4'-P energy: -115.707 bonds (distance) P-C4' energy: -126.109 flat angles C4'-P-C4' energy: -139.057 flat angles P-C4'-P energy: -102.755 tors. eta vs tors. theta energy: -193.699 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2148.414510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.414510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.840539 (E_RNA) where: Base-Base interactions energy: -1497.167 where: short stacking energy: -642.336 Base-Backbone interact. energy: -3.034 local terms energy: -650.639471 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -116.431 flat angles C4'-P-C4' energy: -145.740 flat angles P-C4'-P energy: -72.265 tors. eta vs tors. theta energy: -190.054 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2081.450052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.450052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.973698 (E_RNA) where: Base-Base interactions energy: -1467.679 where: short stacking energy: -602.272 Base-Backbone interact. energy: -2.316 local terms energy: -612.978839 where: bonds (distance) C4'-P energy: -103.678 bonds (distance) P-C4' energy: -112.263 flat angles C4'-P-C4' energy: -129.221 flat angles P-C4'-P energy: -92.037 tors. eta vs tors. theta energy: -175.781 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2010.623272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.623272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.200375 (E_RNA) where: Base-Base interactions energy: -1384.437 where: short stacking energy: -581.867 Base-Backbone interact. energy: -0.866 local terms energy: -626.896758 where: bonds (distance) C4'-P energy: -114.399 bonds (distance) P-C4' energy: -109.978 flat angles C4'-P-C4' energy: -137.429 flat angles P-C4'-P energy: -82.492 tors. eta vs tors. theta energy: -182.599 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1951.811786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.811786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.865374 (E_RNA) where: Base-Base interactions energy: -1330.566 where: short stacking energy: -566.874 Base-Backbone interact. energy: -3.582 local terms energy: -620.718138 where: bonds (distance) C4'-P energy: -104.142 bonds (distance) P-C4' energy: -124.052 flat angles C4'-P-C4' energy: -127.575 flat angles P-C4'-P energy: -93.524 tors. eta vs tors. theta energy: -171.426 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1824.014234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.014234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.963376 (E_RNA) where: Base-Base interactions energy: -1236.350 where: short stacking energy: -533.248 Base-Backbone interact. energy: -2.567 local terms energy: -587.046827 where: bonds (distance) C4'-P energy: -95.543 bonds (distance) P-C4' energy: -114.844 flat angles C4'-P-C4' energy: -128.427 flat angles P-C4'-P energy: -94.222 tors. eta vs tors. theta energy: -154.011 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1756.743793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.743793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.178396 (E_RNA) where: Base-Base interactions energy: -1232.241 where: short stacking energy: -517.209 Base-Backbone interact. energy: -1.890 local terms energy: -524.047861 where: bonds (distance) C4'-P energy: -103.801 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -117.105 flat angles P-C4'-P energy: -77.886 tors. eta vs tors. theta energy: -144.233 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1696.105963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.105963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.802380 (E_RNA) where: Base-Base interactions energy: -1178.343 where: short stacking energy: -473.817 Base-Backbone interact. energy: -3.464 local terms energy: -516.994816 where: bonds (distance) C4'-P energy: -116.424 bonds (distance) P-C4' energy: -90.323 flat angles C4'-P-C4' energy: -115.096 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -123.084 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1632.969869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.969869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.581489 (E_RNA) where: Base-Base interactions energy: -1116.159 where: short stacking energy: -442.723 Base-Backbone interact. energy: -1.057 local terms energy: -520.365523 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -107.491 flat angles C4'-P-C4' energy: -124.646 flat angles P-C4'-P energy: -84.302 tors. eta vs tors. theta energy: -120.492 Dist. restrs. and SS energy: 4.612 (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: 125 Temperature: 0.900000 Total energy: -2270.610075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.610075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.141881 (E_RNA) where: Base-Base interactions energy: -1596.474 where: short stacking energy: -658.948 Base-Backbone interact. energy: -3.716 local terms energy: -671.952452 where: bonds (distance) C4'-P energy: -122.882 bonds (distance) P-C4' energy: -106.209 flat angles C4'-P-C4' energy: -148.268 flat angles P-C4'-P energy: -98.310 tors. eta vs tors. theta energy: -196.282 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2222.318931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.318931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.977027 (E_RNA) where: Base-Base interactions energy: -1539.545 where: short stacking energy: -660.801 Base-Backbone interact. energy: -3.724 local terms energy: -681.708020 where: bonds (distance) C4'-P energy: -120.211 bonds (distance) P-C4' energy: -129.413 flat angles C4'-P-C4' energy: -144.553 flat angles P-C4'-P energy: -90.506 tors. eta vs tors. theta energy: -197.026 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2142.472903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.472903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.970946 (E_RNA) where: Base-Base interactions energy: -1499.473 where: short stacking energy: -635.631 Base-Backbone interact. energy: 0.444 local terms energy: -645.941489 where: bonds (distance) C4'-P energy: -119.535 bonds (distance) P-C4' energy: -106.999 flat angles C4'-P-C4' energy: -134.037 flat angles P-C4'-P energy: -97.807 tors. eta vs tors. theta energy: -187.563 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2076.927871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.927871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.651821 (E_RNA) where: Base-Base interactions energy: -1456.348 where: short stacking energy: -621.993 Base-Backbone interact. energy: -3.211 local terms energy: -620.092449 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -114.067 flat angles C4'-P-C4' energy: -142.263 flat angles P-C4'-P energy: -68.410 tors. eta vs tors. theta energy: -188.934 Dist. restrs. and SS energy: 2.724 (S_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: 125 Temperature: 1.100000 Total energy: -2006.652169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.652169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.250072 (E_RNA) where: Base-Base interactions energy: -1380.296 where: short stacking energy: -585.341 Base-Backbone interact. energy: -1.239 local terms energy: -626.715447 where: bonds (distance) C4'-P energy: -115.724 bonds (distance) P-C4' energy: -107.964 flat angles C4'-P-C4' energy: -141.848 flat angles P-C4'-P energy: -96.206 tors. eta vs tors. theta energy: -164.973 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1965.882728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.882728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.515775 (E_RNA) where: Base-Base interactions energy: -1357.730 where: short stacking energy: -569.268 Base-Backbone interact. energy: -4.192 local terms energy: -606.593117 where: bonds (distance) C4'-P energy: -118.215 bonds (distance) P-C4' energy: -118.370 flat angles C4'-P-C4' energy: -128.231 flat angles P-C4'-P energy: -72.020 tors. eta vs tors. theta energy: -169.758 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1842.730672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.730672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.284819 (E_RNA) where: Base-Base interactions energy: -1261.553 where: short stacking energy: -523.569 Base-Backbone interact. energy: -1.283 local terms energy: -582.448190 where: bonds (distance) C4'-P energy: -99.488 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -126.730 flat angles P-C4'-P energy: -73.009 tors. eta vs tors. theta energy: -166.277 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1797.632566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.632566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.598729 (E_RNA) where: Base-Base interactions energy: -1276.283 where: short stacking energy: -519.670 Base-Backbone interact. energy: 2.860 local terms energy: -527.175791 where: bonds (distance) C4'-P energy: -91.188 bonds (distance) P-C4' energy: -99.666 flat angles C4'-P-C4' energy: -114.624 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -151.647 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1736.641136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.713817 (E_RNA) where: Base-Base interactions energy: -1192.386 where: short stacking energy: -481.454 Base-Backbone interact. energy: 1.561 local terms energy: -548.889285 where: bonds (distance) C4'-P energy: -121.050 bonds (distance) P-C4' energy: -105.916 flat angles C4'-P-C4' energy: -125.118 flat angles P-C4'-P energy: -64.508 tors. eta vs tors. theta energy: -132.298 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1648.092954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.092954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.053436 (E_RNA) where: Base-Base interactions energy: -1156.814 where: short stacking energy: -484.764 Base-Backbone interact. energy: -4.103 local terms energy: -491.135565 where: bonds (distance) C4'-P energy: -102.372 bonds (distance) P-C4' energy: -100.695 flat angles C4'-P-C4' energy: -107.793 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -125.470 Dist. restrs. and SS energy: 3.960 (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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2331.813560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.813560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.985148 (E_RNA) where: Base-Base interactions energy: -1621.959 where: short stacking energy: -695.227 Base-Backbone interact. energy: -3.851 local terms energy: -709.175304 where: bonds (distance) C4'-P energy: -117.156 bonds (distance) P-C4' energy: -122.104 flat angles C4'-P-C4' energy: -154.518 flat angles P-C4'-P energy: -102.671 tors. eta vs tors. theta energy: -212.726 Dist. restrs. and SS energy: 3.172 (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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2224.137684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.327285 (E_RNA) where: Base-Base interactions energy: -1546.692 where: short stacking energy: -646.913 Base-Backbone interact. energy: -2.791 local terms energy: -676.844461 where: bonds (distance) C4'-P energy: -110.974 bonds (distance) P-C4' energy: -131.252 flat angles C4'-P-C4' energy: -137.500 flat angles P-C4'-P energy: -102.652 tors. eta vs tors. theta energy: -194.466 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2160.086063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.587529 (E_RNA) where: Base-Base interactions energy: -1505.022 where: short stacking energy: -646.897 Base-Backbone interact. energy: -2.538 local terms energy: -654.027329 where: bonds (distance) C4'-P energy: -124.473 bonds (distance) P-C4' energy: -107.106 flat angles C4'-P-C4' energy: -132.138 flat angles P-C4'-P energy: -85.730 tors. eta vs tors. theta energy: -204.580 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2067.143478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.143478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.340934 (E_RNA) where: Base-Base interactions energy: -1451.388 where: short stacking energy: -616.424 Base-Backbone interact. energy: 1.124 local terms energy: -619.076867 where: bonds (distance) C4'-P energy: -103.294 bonds (distance) P-C4' energy: -113.644 flat angles C4'-P-C4' energy: -133.458 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -178.772 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2018.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.543897 (E_RNA) where: Base-Base interactions energy: -1409.319 where: short stacking energy: -590.984 Base-Backbone interact. energy: 5.275 local terms energy: -616.500242 where: bonds (distance) C4'-P energy: -110.317 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -136.084 flat angles P-C4'-P energy: -79.899 tors. eta vs tors. theta energy: -175.134 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1931.490426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.490426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.027497 (E_RNA) where: Base-Base interactions energy: -1357.653 where: short stacking energy: -570.826 Base-Backbone interact. energy: -0.678 local terms energy: -574.696568 where: bonds (distance) C4'-P energy: -94.992 bonds (distance) P-C4' energy: -106.720 flat angles C4'-P-C4' energy: -125.945 flat angles P-C4'-P energy: -77.075 tors. eta vs tors. theta energy: -169.965 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1879.742972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.630287 (E_RNA) where: Base-Base interactions energy: -1298.460 where: short stacking energy: -549.093 Base-Backbone interact. energy: -3.101 local terms energy: -580.069409 where: bonds (distance) C4'-P energy: -100.775 bonds (distance) P-C4' energy: -111.109 flat angles C4'-P-C4' energy: -124.096 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -168.388 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1792.308171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.308171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.973029 (E_RNA) where: Base-Base interactions energy: -1251.689 where: short stacking energy: -528.274 Base-Backbone interact. energy: -2.388 local terms energy: -543.895996 where: bonds (distance) C4'-P energy: -105.808 bonds (distance) P-C4' energy: -115.109 flat angles C4'-P-C4' energy: -107.305 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -152.734 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1688.605324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.605324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.663154 (E_RNA) where: Base-Base interactions energy: -1173.294 where: short stacking energy: -479.850 Base-Backbone interact. energy: -2.963 local terms energy: -516.406847 where: bonds (distance) C4'-P energy: -91.452 bonds (distance) P-C4' energy: -104.388 flat angles C4'-P-C4' energy: -117.866 flat angles P-C4'-P energy: -83.535 tors. eta vs tors. theta energy: -119.166 Dist. restrs. and SS energy: 4.058 (S_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: 126 Temperature: 1.350000 Total energy: -1658.103625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.103625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.530036 (E_RNA) where: Base-Base interactions energy: -1175.898 where: short stacking energy: -480.499 Base-Backbone interact. energy: 2.055 local terms energy: -486.687536 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -85.442 flat angles C4'-P-C4' energy: -123.931 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -143.557 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2339.253853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.253853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.527186 (E_RNA) where: Base-Base interactions energy: -1641.889 where: short stacking energy: -658.800 Base-Backbone interact. energy: 0.131 local terms energy: -698.769186 where: bonds (distance) C4'-P energy: -122.212 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -152.405 flat angles P-C4'-P energy: -104.083 tors. eta vs tors. theta energy: -199.356 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2224.782095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.782095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.570465 (E_RNA) where: Base-Base interactions energy: -1529.063 where: short stacking energy: -661.045 Base-Backbone interact. energy: -1.164 local terms energy: -696.343438 where: bonds (distance) C4'-P energy: -124.361 bonds (distance) P-C4' energy: -133.498 flat angles C4'-P-C4' energy: -155.122 flat angles P-C4'-P energy: -89.116 tors. eta vs tors. theta energy: -194.247 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2145.749982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.713997 (E_RNA) where: Base-Base interactions energy: -1483.991 where: short stacking energy: -641.680 Base-Backbone interact. energy: 0.914 local terms energy: -664.636957 where: bonds (distance) C4'-P energy: -107.736 bonds (distance) P-C4' energy: -127.702 flat angles C4'-P-C4' energy: -144.726 flat angles P-C4'-P energy: -95.012 tors. eta vs tors. theta energy: -189.461 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: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2102.691021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.691021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.375298 (E_RNA) where: Base-Base interactions energy: -1435.987 where: short stacking energy: -610.075 Base-Backbone interact. energy: -2.654 local terms energy: -666.734776 where: bonds (distance) C4'-P energy: -121.487 bonds (distance) P-C4' energy: -115.693 flat angles C4'-P-C4' energy: -144.462 flat angles P-C4'-P energy: -93.550 tors. eta vs tors. theta energy: -191.543 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2016.834081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.834081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.461720 (E_RNA) where: Base-Base interactions energy: -1374.996 where: short stacking energy: -588.879 Base-Backbone interact. energy: -1.801 local terms energy: -642.665162 where: bonds (distance) C4'-P energy: -101.995 bonds (distance) P-C4' energy: -121.020 flat angles C4'-P-C4' energy: -138.507 flat angles P-C4'-P energy: -98.560 tors. eta vs tors. theta energy: -182.583 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1986.324816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.324816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.645134 (E_RNA) where: Base-Base interactions energy: -1378.523 where: short stacking energy: -592.632 Base-Backbone interact. energy: -2.610 local terms energy: -606.511603 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -112.059 flat angles C4'-P-C4' energy: -120.864 flat angles P-C4'-P energy: -79.027 tors. eta vs tors. theta energy: -182.884 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1847.730896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.730896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.489571 (E_RNA) where: Base-Base interactions energy: -1304.673 where: short stacking energy: -544.485 Base-Backbone interact. energy: 0.559 local terms energy: -546.376325 where: bonds (distance) C4'-P energy: -92.342 bonds (distance) P-C4' energy: -101.382 flat angles C4'-P-C4' energy: -122.584 flat angles P-C4'-P energy: -75.125 tors. eta vs tors. theta energy: -154.944 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1783.009544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.009544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.253072 (E_RNA) where: Base-Base interactions energy: -1229.578 where: short stacking energy: -504.898 Base-Backbone interact. energy: -1.333 local terms energy: -554.341756 where: bonds (distance) C4'-P energy: -105.209 bonds (distance) P-C4' energy: -94.567 flat angles C4'-P-C4' energy: -129.185 flat angles P-C4'-P energy: -79.682 tors. eta vs tors. theta energy: -145.699 Dist. restrs. and SS energy: 2.244 (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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1687.044927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.044927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.600183 (E_RNA) where: Base-Base interactions energy: -1194.475 where: short stacking energy: -507.613 Base-Backbone interact. energy: 0.721 local terms energy: -496.845931 where: bonds (distance) C4'-P energy: -83.258 bonds (distance) P-C4' energy: -93.555 flat angles C4'-P-C4' energy: -123.124 flat angles P-C4'-P energy: -67.439 tors. eta vs tors. theta energy: -129.469 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1704.089622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.089622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.534035 (E_RNA) where: Base-Base interactions energy: -1213.735 where: short stacking energy: -484.489 Base-Backbone interact. energy: -1.635 local terms energy: -491.163747 where: bonds (distance) C4'-P energy: -76.501 bonds (distance) P-C4' energy: -104.103 flat angles C4'-P-C4' energy: -113.491 flat angles P-C4'-P energy: -57.577 tors. eta vs tors. theta energy: -139.492 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2326.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.912568 (E_RNA) where: Base-Base interactions energy: -1610.310 where: short stacking energy: -671.638 Base-Backbone interact. energy: 0.335 local terms energy: -717.937424 where: bonds (distance) C4'-P energy: -134.908 bonds (distance) P-C4' energy: -119.704 flat angles C4'-P-C4' energy: -146.961 flat angles P-C4'-P energy: -114.158 tors. eta vs tors. theta energy: -202.206 Dist. restrs. and SS energy: 1.293 (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: 128 Temperature: 0.950000 Total energy: -2237.388889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.388889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.015592 (E_RNA) where: Base-Base interactions energy: -1562.817 where: short stacking energy: -665.932 Base-Backbone interact. energy: -5.312 local terms energy: -670.886031 where: bonds (distance) C4'-P energy: -113.754 bonds (distance) P-C4' energy: -124.799 flat angles C4'-P-C4' energy: -140.325 flat angles P-C4'-P energy: -90.087 tors. eta vs tors. theta energy: -201.921 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2146.494322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.494322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.229122 (E_RNA) where: Base-Base interactions energy: -1475.138 where: short stacking energy: -620.057 Base-Backbone interact. energy: -2.810 local terms energy: -671.281144 where: bonds (distance) C4'-P energy: -135.013 bonds (distance) P-C4' energy: -116.837 flat angles C4'-P-C4' energy: -141.384 flat angles P-C4'-P energy: -79.666 tors. eta vs tors. theta energy: -198.382 Dist. restrs. and SS energy: 2.735 (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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2079.981401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.981401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.814859 (E_RNA) where: Base-Base interactions energy: -1433.930 where: short stacking energy: -596.467 Base-Backbone interact. energy: 3.981 local terms energy: -651.865269 where: bonds (distance) C4'-P energy: -117.283 bonds (distance) P-C4' energy: -106.242 flat angles C4'-P-C4' energy: -146.958 flat angles P-C4'-P energy: -97.421 tors. eta vs tors. theta energy: -183.961 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1981.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.187998 (E_RNA) where: Base-Base interactions energy: -1362.260 where: short stacking energy: -577.284 Base-Backbone interact. energy: -1.947 local terms energy: -619.981510 where: bonds (distance) C4'-P energy: -105.368 bonds (distance) P-C4' energy: -117.328 flat angles C4'-P-C4' energy: -138.157 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -171.826 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1960.615501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.615501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.472865 (E_RNA) where: Base-Base interactions energy: -1374.714 where: short stacking energy: -581.142 Base-Backbone interact. energy: 0.034 local terms energy: -589.792074 where: bonds (distance) C4'-P energy: -102.851 bonds (distance) P-C4' energy: -102.625 flat angles C4'-P-C4' energy: -135.144 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -159.493 Dist. restrs. and SS energy: 3.857 (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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1832.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.903776 (E_RNA) where: Base-Base interactions energy: -1271.185 where: short stacking energy: -529.407 Base-Backbone interact. energy: -4.411 local terms energy: -560.307185 where: bonds (distance) C4'-P energy: -85.840 bonds (distance) P-C4' energy: -107.405 flat angles C4'-P-C4' energy: -124.330 flat angles P-C4'-P energy: -85.496 tors. eta vs tors. theta energy: -157.237 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1772.162432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.605216 (E_RNA) where: Base-Base interactions energy: -1224.377 where: short stacking energy: -490.172 Base-Backbone interact. energy: -3.654 local terms energy: -546.575148 where: bonds (distance) C4'-P energy: -94.628 bonds (distance) P-C4' energy: -108.792 flat angles C4'-P-C4' energy: -119.677 flat angles P-C4'-P energy: -82.397 tors. eta vs tors. theta energy: -141.081 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1705.900604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.900604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.643829 (E_RNA) where: Base-Base interactions energy: -1182.948 where: short stacking energy: -484.597 Base-Backbone interact. energy: -2.413 local terms energy: -523.282602 where: bonds (distance) C4'-P energy: -90.844 bonds (distance) P-C4' energy: -105.468 flat angles C4'-P-C4' energy: -122.278 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -134.924 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1702.489311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.489311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.041724 (E_RNA) where: Base-Base interactions energy: -1177.227 where: short stacking energy: -471.155 Base-Backbone interact. energy: -2.715 local terms energy: -525.099570 where: bonds (distance) C4'-P energy: -115.702 bonds (distance) P-C4' energy: -83.281 flat angles C4'-P-C4' energy: -121.433 flat angles P-C4'-P energy: -64.357 tors. eta vs tors. theta energy: -140.327 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2329.059385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.059385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.721237 (E_RNA) where: Base-Base interactions energy: -1617.257 where: short stacking energy: -679.492 Base-Backbone interact. energy: -1.089 local terms energy: -712.374935 where: bonds (distance) C4'-P energy: -104.930 bonds (distance) P-C4' energy: -135.615 flat angles C4'-P-C4' energy: -153.397 flat angles P-C4'-P energy: -111.730 tors. eta vs tors. theta energy: -206.704 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2230.423797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.423797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.753782 (E_RNA) where: Base-Base interactions energy: -1564.549 where: short stacking energy: -645.173 Base-Backbone interact. energy: -3.435 local terms energy: -664.770352 where: bonds (distance) C4'-P energy: -117.564 bonds (distance) P-C4' energy: -110.711 flat angles C4'-P-C4' energy: -144.204 flat angles P-C4'-P energy: -86.656 tors. eta vs tors. theta energy: -205.635 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2129.547910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.148370 (E_RNA) where: Base-Base interactions energy: -1466.298 where: short stacking energy: -617.753 Base-Backbone interact. energy: -1.494 local terms energy: -665.356311 where: bonds (distance) C4'-P energy: -121.469 bonds (distance) P-C4' energy: -119.070 flat angles C4'-P-C4' energy: -141.734 flat angles P-C4'-P energy: -97.982 tors. eta vs tors. theta energy: -185.101 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2081.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.237192 (E_RNA) where: Base-Base interactions energy: -1450.298 where: short stacking energy: -599.041 Base-Backbone interact. energy: 0.787 local terms energy: -634.726254 where: bonds (distance) C4'-P energy: -106.420 bonds (distance) P-C4' energy: -124.851 flat angles C4'-P-C4' energy: -137.255 flat angles P-C4'-P energy: -92.280 tors. eta vs tors. theta energy: -173.921 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1995.399257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.399257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.347605 (E_RNA) where: Base-Base interactions energy: -1382.902 where: short stacking energy: -598.764 Base-Backbone interact. energy: -2.732 local terms energy: -612.713661 where: bonds (distance) C4'-P energy: -100.457 bonds (distance) P-C4' energy: -109.795 flat angles C4'-P-C4' energy: -136.213 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -180.776 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1917.869824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.869824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.357697 (E_RNA) where: Base-Base interactions energy: -1334.297 where: short stacking energy: -549.251 Base-Backbone interact. energy: -1.112 local terms energy: -585.948620 where: bonds (distance) C4'-P energy: -109.360 bonds (distance) P-C4' energy: -108.914 flat angles C4'-P-C4' energy: -128.169 flat angles P-C4'-P energy: -79.824 tors. eta vs tors. theta energy: -159.683 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1864.906669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.906669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.594765 (E_RNA) where: Base-Base interactions energy: -1293.250 where: short stacking energy: -579.058 Base-Backbone interact. energy: 0.395 local terms energy: -574.740161 where: bonds (distance) C4'-P energy: -84.765 bonds (distance) P-C4' energy: -111.022 flat angles C4'-P-C4' energy: -129.568 flat angles P-C4'-P energy: -80.521 tors. eta vs tors. theta energy: -168.864 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1764.688132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.688132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.478171 (E_RNA) where: Base-Base interactions energy: -1235.895 where: short stacking energy: -508.058 Base-Backbone interact. energy: 1.235 local terms energy: -531.818517 where: bonds (distance) C4'-P energy: -88.882 bonds (distance) P-C4' energy: -112.891 flat angles C4'-P-C4' energy: -115.759 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -145.839 Dist. restrs. and SS energy: 1.790 (S_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: 129 Temperature: 1.300000 Total energy: -1675.882421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.882421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.444332 (E_RNA) where: Base-Base interactions energy: -1172.206 where: short stacking energy: -503.933 Base-Backbone interact. energy: -0.723 local terms energy: -507.515411 where: bonds (distance) C4'-P energy: -91.763 bonds (distance) P-C4' energy: -88.338 flat angles C4'-P-C4' energy: -113.653 flat angles P-C4'-P energy: -74.287 tors. eta vs tors. theta energy: -139.474 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1646.443723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.443723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.632039 (E_RNA) where: Base-Base interactions energy: -1122.899 where: short stacking energy: -467.002 Base-Backbone interact. energy: 0.617 local terms energy: -526.350308 where: bonds (distance) C4'-P energy: -91.922 bonds (distance) P-C4' energy: -101.006 flat angles C4'-P-C4' energy: -110.714 flat angles P-C4'-P energy: -92.512 tors. eta vs tors. theta energy: -130.197 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2333.594459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.594459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.121421 (E_RNA) where: Base-Base interactions energy: -1620.616 where: short stacking energy: -682.410 Base-Backbone interact. energy: -1.803 local terms energy: -712.703202 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -116.926 flat angles C4'-P-C4' energy: -154.813 flat angles P-C4'-P energy: -103.255 tors. eta vs tors. theta energy: -211.452 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2234.262608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.262608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.649828 (E_RNA) where: Base-Base interactions energy: -1543.396 where: short stacking energy: -652.879 Base-Backbone interact. energy: -3.700 local terms energy: -689.553428 where: bonds (distance) C4'-P energy: -114.567 bonds (distance) P-C4' energy: -128.961 flat angles C4'-P-C4' energy: -152.599 flat angles P-C4'-P energy: -98.684 tors. eta vs tors. theta energy: -194.742 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2153.427437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.427437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.037998 (E_RNA) where: Base-Base interactions energy: -1498.093 where: short stacking energy: -645.373 Base-Backbone interact. energy: -0.650 local terms energy: -656.294373 where: bonds (distance) C4'-P energy: -118.676 bonds (distance) P-C4' energy: -114.986 flat angles C4'-P-C4' energy: -133.998 flat angles P-C4'-P energy: -92.775 tors. eta vs tors. theta energy: -195.859 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2094.895335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.895335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.945551 (E_RNA) where: Base-Base interactions energy: -1454.250 where: short stacking energy: -616.516 Base-Backbone interact. energy: -1.873 local terms energy: -640.822842 where: bonds (distance) C4'-P energy: -100.063 bonds (distance) P-C4' energy: -119.497 flat angles C4'-P-C4' energy: -139.663 flat angles P-C4'-P energy: -95.788 tors. eta vs tors. theta energy: -185.812 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1999.182155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.182155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.178985 (E_RNA) where: Base-Base interactions energy: -1371.347 where: short stacking energy: -570.148 Base-Backbone interact. energy: -1.899 local terms energy: -627.932696 where: bonds (distance) C4'-P energy: -119.460 bonds (distance) P-C4' energy: -111.156 flat angles C4'-P-C4' energy: -124.892 flat angles P-C4'-P energy: -95.227 tors. eta vs tors. theta energy: -177.198 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1927.200676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.200676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.988405 (E_RNA) where: Base-Base interactions energy: -1317.392 where: short stacking energy: -566.632 Base-Backbone interact. energy: -3.562 local terms energy: -609.034737 where: bonds (distance) C4'-P energy: -109.726 bonds (distance) P-C4' energy: -124.304 flat angles C4'-P-C4' energy: -131.449 flat angles P-C4'-P energy: -74.784 tors. eta vs tors. theta energy: -168.772 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1893.728206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.728206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.124245 (E_RNA) where: Base-Base interactions energy: -1318.776 where: short stacking energy: -517.409 Base-Backbone interact. energy: 2.402 local terms energy: -579.749516 where: bonds (distance) C4'-P energy: -106.597 bonds (distance) P-C4' energy: -103.594 flat angles C4'-P-C4' energy: -114.645 flat angles P-C4'-P energy: -90.947 tors. eta vs tors. theta energy: -163.966 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1773.914714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.914714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.564464 (E_RNA) where: Base-Base interactions energy: -1203.031 where: short stacking energy: -487.600 Base-Backbone interact. energy: -0.736 local terms energy: -572.796970 where: bonds (distance) C4'-P energy: -115.585 bonds (distance) P-C4' energy: -109.481 flat angles C4'-P-C4' energy: -124.900 flat angles P-C4'-P energy: -83.317 tors. eta vs tors. theta energy: -139.513 Dist. restrs. and SS energy: 2.650 (S_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: 130 Temperature: 1.300000 Total energy: -1672.295450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.295450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.419118 (E_RNA) where: Base-Base interactions energy: -1158.931 where: short stacking energy: -482.444 Base-Backbone interact. energy: 1.581 local terms energy: -522.068988 where: bonds (distance) C4'-P energy: -101.947 bonds (distance) P-C4' energy: -112.128 flat angles C4'-P-C4' energy: -107.787 flat angles P-C4'-P energy: -61.846 tors. eta vs tors. theta energy: -138.360 Dist. restrs. and SS energy: 7.124 (S_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: 130 Temperature: 1.350000 Total energy: -1646.825821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.825821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.166818 (E_RNA) where: Base-Base interactions energy: -1168.195 where: short stacking energy: -487.387 Base-Backbone interact. energy: -1.336 local terms energy: -481.636074 where: bonds (distance) C4'-P energy: -89.893 bonds (distance) P-C4' energy: -90.218 flat angles C4'-P-C4' energy: -119.993 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -133.275 Dist. restrs. and SS energy: 4.341 (S_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: 131 Temperature: 0.900000 Total energy: -2325.247580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.247580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.516722 (E_RNA) where: Base-Base interactions energy: -1608.283 where: short stacking energy: -672.230 Base-Backbone interact. energy: -0.855 local terms energy: -717.378210 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -123.700 flat angles C4'-P-C4' energy: -147.426 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -213.929 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2219.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.534209 (E_RNA) where: Base-Base interactions energy: -1528.669 where: short stacking energy: -637.286 Base-Backbone interact. energy: -1.572 local terms energy: -691.293838 where: bonds (distance) C4'-P energy: -126.251 bonds (distance) P-C4' energy: -139.079 flat angles C4'-P-C4' energy: -142.625 flat angles P-C4'-P energy: -94.564 tors. eta vs tors. theta energy: -188.776 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2141.555356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.555356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.378092 (E_RNA) where: Base-Base interactions energy: -1510.918 where: short stacking energy: -619.233 Base-Backbone interact. energy: -4.664 local terms energy: -627.796074 where: bonds (distance) C4'-P energy: -119.407 bonds (distance) P-C4' energy: -118.823 flat angles C4'-P-C4' energy: -137.391 flat angles P-C4'-P energy: -84.605 tors. eta vs tors. theta energy: -167.570 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2093.943174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.943174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.095992 (E_RNA) where: Base-Base interactions energy: -1449.433 where: short stacking energy: -606.247 Base-Backbone interact. energy: 0.576 local terms energy: -647.239512 where: bonds (distance) C4'-P energy: -124.156 bonds (distance) P-C4' energy: -110.880 flat angles C4'-P-C4' energy: -140.648 flat angles P-C4'-P energy: -89.717 tors. eta vs tors. theta energy: -181.838 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1992.747959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.747959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.735183 (E_RNA) where: Base-Base interactions energy: -1354.464 where: short stacking energy: -562.043 Base-Backbone interact. energy: -2.854 local terms energy: -638.417078 where: bonds (distance) C4'-P energy: -121.677 bonds (distance) P-C4' energy: -119.941 flat angles C4'-P-C4' energy: -142.953 flat angles P-C4'-P energy: -88.085 tors. eta vs tors. theta energy: -165.761 Dist. restrs. and SS energy: 2.987 (S_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: 131 Temperature: 1.150000 Total energy: -1906.478653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.478653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.271152 (E_RNA) where: Base-Base interactions energy: -1337.407 where: short stacking energy: -577.693 Base-Backbone interact. energy: -0.117 local terms energy: -576.746949 where: bonds (distance) C4'-P energy: -111.530 bonds (distance) P-C4' energy: -113.211 flat angles C4'-P-C4' energy: -107.356 flat angles P-C4'-P energy: -81.990 tors. eta vs tors. theta energy: -162.659 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1849.888517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.888517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.371426 (E_RNA) where: Base-Base interactions energy: -1273.183 where: short stacking energy: -541.838 Base-Backbone interact. energy: -3.319 local terms energy: -576.869318 where: bonds (distance) C4'-P energy: -103.666 bonds (distance) P-C4' energy: -108.001 flat angles C4'-P-C4' energy: -128.627 flat angles P-C4'-P energy: -83.415 tors. eta vs tors. theta energy: -153.159 Dist. restrs. and SS energy: 3.483 (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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1751.256722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.256722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.079157 (E_RNA) where: Base-Base interactions energy: -1223.712 where: short stacking energy: -516.547 Base-Backbone interact. energy: -2.690 local terms energy: -527.677745 where: bonds (distance) C4'-P energy: -90.403 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -130.358 flat angles P-C4'-P energy: -70.136 tors. eta vs tors. theta energy: -150.655 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1707.892600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.892600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.821308 (E_RNA) where: Base-Base interactions energy: -1204.600 where: short stacking energy: -491.887 Base-Backbone interact. energy: 3.845 local terms energy: -510.066390 where: bonds (distance) C4'-P energy: -91.198 bonds (distance) P-C4' energy: -81.638 flat angles C4'-P-C4' energy: -113.834 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -142.769 Dist. restrs. and SS energy: 2.929 (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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1682.396408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.396408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.848886 (E_RNA) where: Base-Base interactions energy: -1169.846 where: short stacking energy: -482.615 Base-Backbone interact. energy: -3.285 local terms energy: -511.718228 where: bonds (distance) C4'-P energy: -106.019 bonds (distance) P-C4' energy: -107.707 flat angles C4'-P-C4' energy: -107.990 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -131.404 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2315.749898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.749898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.643186 (E_RNA) where: Base-Base interactions energy: -1591.842 where: short stacking energy: -678.900 Base-Backbone interact. energy: -1.479 local terms energy: -724.322179 where: bonds (distance) C4'-P energy: -123.924 bonds (distance) P-C4' energy: -142.665 flat angles C4'-P-C4' energy: -148.736 flat angles P-C4'-P energy: -102.620 tors. eta vs tors. theta energy: -206.377 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2217.048304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.048304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.680201 (E_RNA) where: Base-Base interactions energy: -1533.190 where: short stacking energy: -650.619 Base-Backbone interact. energy: -2.641 local terms energy: -682.849613 where: bonds (distance) C4'-P energy: -121.038 bonds (distance) P-C4' energy: -124.766 flat angles C4'-P-C4' energy: -148.448 flat angles P-C4'-P energy: -94.324 tors. eta vs tors. theta energy: -194.273 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2132.399736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.399736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.855775 (E_RNA) where: Base-Base interactions energy: -1493.423 where: short stacking energy: -605.922 Base-Backbone interact. energy: -2.007 local terms energy: -639.425772 where: bonds (distance) C4'-P energy: -113.523 bonds (distance) P-C4' energy: -111.181 flat angles C4'-P-C4' energy: -140.963 flat angles P-C4'-P energy: -97.844 tors. eta vs tors. theta energy: -175.915 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2071.110728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.110728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.651761 (E_RNA) where: Base-Base interactions energy: -1432.411 where: short stacking energy: -613.457 Base-Backbone interact. energy: -4.384 local terms energy: -637.857003 where: bonds (distance) C4'-P energy: -118.873 bonds (distance) P-C4' energy: -105.962 flat angles C4'-P-C4' energy: -145.076 flat angles P-C4'-P energy: -93.237 tors. eta vs tors. theta energy: -174.709 Dist. restrs. and SS energy: 3.541 (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: 132 Temperature: 1.100000 Total energy: -1942.848054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.848054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.395701 (E_RNA) where: Base-Base interactions energy: -1340.271 where: short stacking energy: -584.265 Base-Backbone interact. energy: -1.481 local terms energy: -603.643536 where: bonds (distance) C4'-P energy: -103.017 bonds (distance) P-C4' energy: -110.448 flat angles C4'-P-C4' energy: -128.752 flat angles P-C4'-P energy: -95.457 tors. eta vs tors. theta energy: -165.969 Dist. restrs. and SS energy: 2.548 (S_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: -1942.832772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.832772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.524921 (E_RNA) where: Base-Base interactions energy: -1349.752 where: short stacking energy: -566.731 Base-Backbone interact. energy: -3.083 local terms energy: -593.688992 where: bonds (distance) C4'-P energy: -109.237 bonds (distance) P-C4' energy: -109.301 flat angles C4'-P-C4' energy: -130.132 flat angles P-C4'-P energy: -83.389 tors. eta vs tors. theta energy: -161.630 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1877.914101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.914101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.579666 (E_RNA) where: Base-Base interactions energy: -1270.861 where: short stacking energy: -552.714 Base-Backbone interact. energy: -1.247 local terms energy: -608.471395 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -117.810 flat angles C4'-P-C4' energy: -142.959 flat angles P-C4'-P energy: -87.178 tors. eta vs tors. theta energy: -159.755 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1765.020522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.020522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.863415 (E_RNA) where: Base-Base interactions energy: -1215.035 where: short stacking energy: -508.234 Base-Backbone interact. energy: -0.427 local terms energy: -553.402018 where: bonds (distance) C4'-P energy: -80.902 bonds (distance) P-C4' energy: -113.499 flat angles C4'-P-C4' energy: -128.572 flat angles P-C4'-P energy: -83.170 tors. eta vs tors. theta energy: -147.260 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1768.845457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.845457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.447868 (E_RNA) where: Base-Base interactions energy: -1238.341 where: short stacking energy: -516.432 Base-Backbone interact. energy: -2.398 local terms energy: -531.708763 where: bonds (distance) C4'-P energy: -108.481 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -105.115 flat angles P-C4'-P energy: -80.958 tors. eta vs tors. theta energy: -139.801 Dist. restrs. and SS energy: 3.602 (S_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: 132 Temperature: 1.350000 Total energy: -1685.201380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.201380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.393612 (E_RNA) where: Base-Base interactions energy: -1191.342 where: short stacking energy: -480.893 Base-Backbone interact. energy: 2.232 local terms energy: -499.283379 where: bonds (distance) C4'-P energy: -100.060 bonds (distance) P-C4' energy: -91.256 flat angles C4'-P-C4' energy: -100.800 flat angles P-C4'-P energy: -70.059 tors. eta vs tors. theta energy: -137.109 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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2314.799853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.799853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.759907 (E_RNA) where: Base-Base interactions energy: -1598.681 where: short stacking energy: -662.486 Base-Backbone interact. energy: -1.990 local terms energy: -715.089164 where: bonds (distance) C4'-P energy: -127.099 bonds (distance) P-C4' energy: -129.261 flat angles C4'-P-C4' energy: -144.587 flat angles P-C4'-P energy: -104.713 tors. eta vs tors. theta energy: -209.429 Dist. restrs. and SS energy: 0.960 (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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2230.583512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.583512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.545701 (E_RNA) where: Base-Base interactions energy: -1544.486 where: short stacking energy: -639.596 Base-Backbone interact. energy: -2.781 local terms energy: -684.278440 where: bonds (distance) C4'-P energy: -135.635 bonds (distance) P-C4' energy: -131.710 flat angles C4'-P-C4' energy: -133.528 flat angles P-C4'-P energy: -93.092 tors. eta vs tors. theta energy: -190.313 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2142.089161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.089161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.165451 (E_RNA) where: Base-Base interactions energy: -1490.447 where: short stacking energy: -635.570 Base-Backbone interact. energy: -2.748 local terms energy: -649.970068 where: bonds (distance) C4'-P energy: -120.749 bonds (distance) P-C4' energy: -115.069 flat angles C4'-P-C4' energy: -141.655 flat angles P-C4'-P energy: -86.767 tors. eta vs tors. theta energy: -185.730 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2103.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.739837 (E_RNA) where: Base-Base interactions energy: -1471.682 where: short stacking energy: -606.887 Base-Backbone interact. energy: -2.109 local terms energy: -632.948889 where: bonds (distance) C4'-P energy: -88.642 bonds (distance) P-C4' energy: -110.409 flat angles C4'-P-C4' energy: -145.066 flat angles P-C4'-P energy: -102.401 tors. eta vs tors. theta energy: -186.431 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1996.661121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.661121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.608568 (E_RNA) where: Base-Base interactions energy: -1363.250 where: short stacking energy: -567.051 Base-Backbone interact. energy: -2.356 local terms energy: -633.001892 where: bonds (distance) C4'-P energy: -122.007 bonds (distance) P-C4' energy: -112.309 flat angles C4'-P-C4' energy: -129.066 flat angles P-C4'-P energy: -99.991 tors. eta vs tors. theta energy: -169.628 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1947.982824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.982824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.834298 (E_RNA) where: Base-Base interactions energy: -1316.849 where: short stacking energy: -564.987 Base-Backbone interact. energy: -0.179 local terms energy: -632.806520 where: bonds (distance) C4'-P energy: -113.777 bonds (distance) P-C4' energy: -121.764 flat angles C4'-P-C4' energy: -139.322 flat angles P-C4'-P energy: -84.480 tors. eta vs tors. theta energy: -173.464 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1836.778083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.778083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.115387 (E_RNA) where: Base-Base interactions energy: -1269.504 where: short stacking energy: -557.739 Base-Backbone interact. energy: -2.498 local terms energy: -572.113881 where: bonds (distance) C4'-P energy: -116.208 bonds (distance) P-C4' energy: -104.597 flat angles C4'-P-C4' energy: -107.745 flat angles P-C4'-P energy: -75.966 tors. eta vs tors. theta energy: -167.599 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1750.181197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.181197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.959108 (E_RNA) where: Base-Base interactions energy: -1222.051 where: short stacking energy: -508.580 Base-Backbone interact. energy: -1.510 local terms energy: -530.398224 where: bonds (distance) C4'-P energy: -102.507 bonds (distance) P-C4' energy: -97.879 flat angles C4'-P-C4' energy: -116.468 flat angles P-C4'-P energy: -81.783 tors. eta vs tors. theta energy: -131.761 Dist. restrs. and SS energy: 3.778 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1771.874856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.874856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.665754 (E_RNA) where: Base-Base interactions energy: -1255.919 where: short stacking energy: -514.927 Base-Backbone interact. energy: -1.232 local terms energy: -518.514120 where: bonds (distance) C4'-P energy: -92.670 bonds (distance) P-C4' energy: -94.081 flat angles C4'-P-C4' energy: -125.257 flat angles P-C4'-P energy: -62.600 tors. eta vs tors. theta energy: -143.906 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1674.718151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.718151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.985014 (E_RNA) where: Base-Base interactions energy: -1178.363 where: short stacking energy: -490.156 Base-Backbone interact. energy: -2.003 local terms energy: -498.619349 where: bonds (distance) C4'-P energy: -101.457 bonds (distance) P-C4' energy: -96.995 flat angles C4'-P-C4' energy: -102.282 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -140.160 Dist. restrs. and SS energy: 4.267 (S_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: 134 Temperature: 0.900000 Total energy: -2332.232043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.232043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.219086 (E_RNA) where: Base-Base interactions energy: -1629.205 where: short stacking energy: -688.490 Base-Backbone interact. energy: -2.003 local terms energy: -702.011263 where: bonds (distance) C4'-P energy: -121.043 bonds (distance) P-C4' energy: -116.475 flat angles C4'-P-C4' energy: -154.773 flat angles P-C4'-P energy: -100.770 tors. eta vs tors. theta energy: -208.949 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2215.800626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.800626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.277668 (E_RNA) where: Base-Base interactions energy: -1542.219 where: short stacking energy: -657.996 Base-Backbone interact. energy: -4.093 local terms energy: -670.965374 where: bonds (distance) C4'-P energy: -116.879 bonds (distance) P-C4' energy: -133.380 flat angles C4'-P-C4' energy: -137.749 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -191.343 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2136.540043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.540043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.551796 (E_RNA) where: Base-Base interactions energy: -1474.925 where: short stacking energy: -617.376 Base-Backbone interact. energy: 1.448 local terms energy: -664.074722 where: bonds (distance) C4'-P energy: -104.708 bonds (distance) P-C4' energy: -117.793 flat angles C4'-P-C4' energy: -141.084 flat angles P-C4'-P energy: -104.858 tors. eta vs tors. theta energy: -195.632 Dist. restrs. and SS energy: 1.012 (S_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: 134 Temperature: 1.050000 Total energy: -2096.993138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.993138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.413196 (E_RNA) where: Base-Base interactions energy: -1456.026 where: short stacking energy: -614.910 Base-Backbone interact. energy: -1.389 local terms energy: -640.998077 where: bonds (distance) C4'-P energy: -113.985 bonds (distance) P-C4' energy: -129.025 flat angles C4'-P-C4' energy: -120.428 flat angles P-C4'-P energy: -96.930 tors. eta vs tors. theta energy: -180.629 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1974.956211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.956211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.984518 (E_RNA) where: Base-Base interactions energy: -1367.853 where: short stacking energy: -602.774 Base-Backbone interact. energy: -2.610 local terms energy: -606.521910 where: bonds (distance) C4'-P energy: -84.711 bonds (distance) P-C4' energy: -115.737 flat angles C4'-P-C4' energy: -136.677 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -177.280 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1927.507029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.507029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.576875 (E_RNA) where: Base-Base interactions energy: -1328.699 where: short stacking energy: -567.193 Base-Backbone interact. energy: -2.705 local terms energy: -598.172450 where: bonds (distance) C4'-P energy: -100.172 bonds (distance) P-C4' energy: -125.381 flat angles C4'-P-C4' energy: -115.688 flat angles P-C4'-P energy: -85.577 tors. eta vs tors. theta energy: -171.355 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1870.702312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.702312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.404663 (E_RNA) where: Base-Base interactions energy: -1315.550 where: short stacking energy: -549.564 Base-Backbone interact. energy: 0.472 local terms energy: -558.326842 where: bonds (distance) C4'-P energy: -94.389 bonds (distance) P-C4' energy: -110.815 flat angles C4'-P-C4' energy: -116.700 flat angles P-C4'-P energy: -72.905 tors. eta vs tors. theta energy: -163.518 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1771.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.148380 (E_RNA) where: Base-Base interactions energy: -1225.813 where: short stacking energy: -489.381 Base-Backbone interact. energy: -3.034 local terms energy: -544.301642 where: bonds (distance) C4'-P energy: -114.762 bonds (distance) P-C4' energy: -98.814 flat angles C4'-P-C4' energy: -122.052 flat angles P-C4'-P energy: -68.127 tors. eta vs tors. theta energy: -140.547 Dist. restrs. and SS energy: 1.339 (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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1785.028747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.028747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.414571 (E_RNA) where: Base-Base interactions energy: -1260.362 where: short stacking energy: -516.620 Base-Backbone interact. energy: 0.030 local terms energy: -528.082391 where: bonds (distance) C4'-P energy: -87.451 bonds (distance) P-C4' energy: -99.848 flat angles C4'-P-C4' energy: -121.023 flat angles P-C4'-P energy: -72.048 tors. eta vs tors. theta energy: -147.712 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1635.554962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.554962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.456636 (E_RNA) where: Base-Base interactions energy: -1140.274 where: short stacking energy: -436.991 Base-Backbone interact. energy: -0.994 local terms energy: -497.188896 where: bonds (distance) C4'-P energy: -107.010 bonds (distance) P-C4' energy: -89.582 flat angles C4'-P-C4' energy: -109.559 flat angles P-C4'-P energy: -77.150 tors. eta vs tors. theta energy: -113.889 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: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2348.160804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.160804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.401323 (E_RNA) where: Base-Base interactions energy: -1630.850 where: short stacking energy: -659.868 Base-Backbone interact. energy: -3.094 local terms energy: -715.456998 where: bonds (distance) C4'-P energy: -123.120 bonds (distance) P-C4' energy: -131.284 flat angles C4'-P-C4' energy: -155.012 flat angles P-C4'-P energy: -108.651 tors. eta vs tors. theta energy: -197.391 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2202.214685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.250117 (E_RNA) where: Base-Base interactions energy: -1517.302 where: short stacking energy: -653.854 Base-Backbone interact. energy: -2.325 local terms energy: -684.623009 where: bonds (distance) C4'-P energy: -121.311 bonds (distance) P-C4' energy: -119.163 flat angles C4'-P-C4' energy: -146.315 flat angles P-C4'-P energy: -96.508 tors. eta vs tors. theta energy: -201.327 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2143.444324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.444324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.959139 (E_RNA) where: Base-Base interactions energy: -1505.884 where: short stacking energy: -624.794 Base-Backbone interact. energy: -0.137 local terms energy: -638.938294 where: bonds (distance) C4'-P energy: -102.994 bonds (distance) P-C4' energy: -111.283 flat angles C4'-P-C4' energy: -145.073 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -189.074 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2035.407979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.407979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.882929 (E_RNA) where: Base-Base interactions energy: -1433.289 where: short stacking energy: -592.146 Base-Backbone interact. energy: -0.008 local terms energy: -604.585901 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -103.409 flat angles C4'-P-C4' energy: -139.828 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -169.048 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1987.506873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.506873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.873298 (E_RNA) where: Base-Base interactions energy: -1388.039 where: short stacking energy: -602.554 Base-Backbone interact. energy: 0.225 local terms energy: -602.059160 where: bonds (distance) C4'-P energy: -103.807 bonds (distance) P-C4' energy: -102.256 flat angles C4'-P-C4' energy: -140.370 flat angles P-C4'-P energy: -75.541 tors. eta vs tors. theta energy: -180.085 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1937.973955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.973955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.723600 (E_RNA) where: Base-Base interactions energy: -1321.309 where: short stacking energy: -569.896 Base-Backbone interact. energy: -2.108 local terms energy: -618.307337 where: bonds (distance) C4'-P energy: -103.374 bonds (distance) P-C4' energy: -117.514 flat angles C4'-P-C4' energy: -142.367 flat angles P-C4'-P energy: -84.338 tors. eta vs tors. theta energy: -170.715 Dist. restrs. and SS energy: 3.750 (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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1892.883857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.883857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.367707 (E_RNA) where: Base-Base interactions energy: -1296.870 where: short stacking energy: -533.482 Base-Backbone interact. energy: -2.305 local terms energy: -596.192318 where: bonds (distance) C4'-P energy: -99.174 bonds (distance) P-C4' energy: -117.912 flat angles C4'-P-C4' energy: -126.466 flat angles P-C4'-P energy: -90.077 tors. eta vs tors. theta energy: -162.563 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1833.398547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.381361 (E_RNA) where: Base-Base interactions energy: -1261.346 where: short stacking energy: -529.749 Base-Backbone interact. energy: -1.079 local terms energy: -573.956579 where: bonds (distance) C4'-P energy: -94.602 bonds (distance) P-C4' energy: -115.569 flat angles C4'-P-C4' energy: -118.745 flat angles P-C4'-P energy: -82.089 tors. eta vs tors. theta energy: -162.952 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1694.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.004572 (E_RNA) where: Base-Base interactions energy: -1203.332 where: short stacking energy: -501.709 Base-Backbone interact. energy: 1.070 local terms energy: -494.742761 where: bonds (distance) C4'-P energy: -92.783 bonds (distance) P-C4' energy: -89.180 flat angles C4'-P-C4' energy: -114.069 flat angles P-C4'-P energy: -63.405 tors. eta vs tors. theta energy: -135.306 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1652.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.715352 (E_RNA) where: Base-Base interactions energy: -1133.568 where: short stacking energy: -469.498 Base-Backbone interact. energy: -0.717 local terms energy: -527.430229 where: bonds (distance) C4'-P energy: -90.451 bonds (distance) P-C4' energy: -103.282 flat angles C4'-P-C4' energy: -120.906 flat angles P-C4'-P energy: -83.698 tors. eta vs tors. theta energy: -129.093 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2374.536527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.536527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.886820 (E_RNA) where: Base-Base interactions energy: -1655.050 where: short stacking energy: -690.574 Base-Backbone interact. energy: -0.598 local terms energy: -720.238887 where: bonds (distance) C4'-P energy: -132.531 bonds (distance) P-C4' energy: -124.304 flat angles C4'-P-C4' energy: -148.764 flat angles P-C4'-P energy: -108.848 tors. eta vs tors. theta energy: -205.791 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2215.762421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.762421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.700589 (E_RNA) where: Base-Base interactions energy: -1552.336 where: short stacking energy: -664.798 Base-Backbone interact. energy: -2.140 local terms energy: -663.224245 where: bonds (distance) C4'-P energy: -128.426 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -131.148 flat angles P-C4'-P energy: -88.412 tors. eta vs tors. theta energy: -190.969 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2130.989693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.989693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.666136 (E_RNA) where: Base-Base interactions energy: -1477.177 where: short stacking energy: -609.313 Base-Backbone interact. energy: -0.597 local terms energy: -654.892134 where: bonds (distance) C4'-P energy: -114.018 bonds (distance) P-C4' energy: -121.473 flat angles C4'-P-C4' energy: -141.406 flat angles P-C4'-P energy: -98.407 tors. eta vs tors. theta energy: -179.588 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2044.514912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.514912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.201694 (E_RNA) where: Base-Base interactions energy: -1430.257 where: short stacking energy: -590.932 Base-Backbone interact. energy: -3.801 local terms energy: -612.143962 where: bonds (distance) C4'-P energy: -112.924 bonds (distance) P-C4' energy: -122.731 flat angles C4'-P-C4' energy: -126.004 flat angles P-C4'-P energy: -82.562 tors. eta vs tors. theta energy: -167.922 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1993.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.047774 (E_RNA) where: Base-Base interactions energy: -1374.559 where: short stacking energy: -591.783 Base-Backbone interact. energy: -0.977 local terms energy: -621.511457 where: bonds (distance) C4'-P energy: -128.846 bonds (distance) P-C4' energy: -116.220 flat angles C4'-P-C4' energy: -134.173 flat angles P-C4'-P energy: -74.947 tors. eta vs tors. theta energy: -167.325 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1940.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.976982 (E_RNA) where: Base-Base interactions energy: -1342.753 where: short stacking energy: -568.465 Base-Backbone interact. energy: 0.388 local terms energy: -602.611698 where: bonds (distance) C4'-P energy: -108.502 bonds (distance) P-C4' energy: -105.547 flat angles C4'-P-C4' energy: -124.147 flat angles P-C4'-P energy: -104.074 tors. eta vs tors. theta energy: -160.342 Dist. restrs. and SS energy: 4.009 (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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1818.631134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.631134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.052924 (E_RNA) where: Base-Base interactions energy: -1266.268 where: short stacking energy: -534.504 Base-Backbone interact. energy: -3.155 local terms energy: -552.629869 where: bonds (distance) C4'-P energy: -90.305 bonds (distance) P-C4' energy: -93.808 flat angles C4'-P-C4' energy: -123.022 flat angles P-C4'-P energy: -90.305 tors. eta vs tors. theta energy: -155.189 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1828.658311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.658311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.800586 (E_RNA) where: Base-Base interactions energy: -1285.838 where: short stacking energy: -525.049 Base-Backbone interact. energy: -2.403 local terms energy: -543.560387 where: bonds (distance) C4'-P energy: -107.044 bonds (distance) P-C4' energy: -91.687 flat angles C4'-P-C4' energy: -123.403 flat angles P-C4'-P energy: -71.837 tors. eta vs tors. theta energy: -149.590 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1691.751104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.751104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.802937 (E_RNA) where: Base-Base interactions energy: -1211.106 where: short stacking energy: -511.243 Base-Backbone interact. energy: 3.298 local terms energy: -487.995078 where: bonds (distance) C4'-P energy: -90.535 bonds (distance) P-C4' energy: -101.077 flat angles C4'-P-C4' energy: -104.849 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -142.076 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1624.391956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.391956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.172324 (E_RNA) where: Base-Base interactions energy: -1151.641 where: short stacking energy: -485.598 Base-Backbone interact. energy: -0.830 local terms energy: -474.701144 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -101.890 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -129.383 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2333.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.323531 (E_RNA) where: Base-Base interactions energy: -1634.480 where: short stacking energy: -689.470 Base-Backbone interact. energy: -2.362 local terms energy: -697.481643 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -127.262 flat angles C4'-P-C4' energy: -141.687 flat angles P-C4'-P energy: -102.990 tors. eta vs tors. theta energy: -202.654 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: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2213.069517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.069517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.035384 (E_RNA) where: Base-Base interactions energy: -1532.469 where: short stacking energy: -651.212 Base-Backbone interact. energy: 1.806 local terms energy: -684.372816 where: bonds (distance) C4'-P energy: -122.711 bonds (distance) P-C4' energy: -116.904 flat angles C4'-P-C4' energy: -141.707 flat angles P-C4'-P energy: -101.192 tors. eta vs tors. theta energy: -201.859 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2175.327829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.327829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.777800 (E_RNA) where: Base-Base interactions energy: -1495.151 where: short stacking energy: -642.138 Base-Backbone interact. energy: -0.468 local terms energy: -682.159542 where: bonds (distance) C4'-P energy: -131.903 bonds (distance) P-C4' energy: -114.282 flat angles C4'-P-C4' energy: -147.040 flat angles P-C4'-P energy: -94.507 tors. eta vs tors. theta energy: -194.428 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2103.107963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.107963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.285514 (E_RNA) where: Base-Base interactions energy: -1469.181 where: short stacking energy: -613.955 Base-Backbone interact. energy: -1.585 local terms energy: -633.519674 where: bonds (distance) C4'-P energy: -123.444 bonds (distance) P-C4' energy: -119.204 flat angles C4'-P-C4' energy: -125.708 flat angles P-C4'-P energy: -86.725 tors. eta vs tors. theta energy: -178.439 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2007.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.296527 (E_RNA) where: Base-Base interactions energy: -1371.653 where: short stacking energy: -580.107 Base-Backbone interact. energy: -1.894 local terms energy: -635.749961 where: bonds (distance) C4'-P energy: -111.246 bonds (distance) P-C4' energy: -133.053 flat angles C4'-P-C4' energy: -134.819 flat angles P-C4'-P energy: -82.814 tors. eta vs tors. theta energy: -173.818 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: 137 Temperature: 1.150000 Total energy: -1912.887291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.887291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.584500 (E_RNA) where: Base-Base interactions energy: -1333.892 where: short stacking energy: -586.787 Base-Backbone interact. energy: -2.100 local terms energy: -579.592546 where: bonds (distance) C4'-P energy: -93.273 bonds (distance) P-C4' energy: -114.045 flat angles C4'-P-C4' energy: -113.821 flat angles P-C4'-P energy: -87.342 tors. eta vs tors. theta energy: -171.112 Dist. restrs. and SS energy: 2.697 (S_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: 137 Temperature: 1.200000 Total energy: -1830.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.091511 (E_RNA) where: Base-Base interactions energy: -1269.684 where: short stacking energy: -532.484 Base-Backbone interact. energy: -2.932 local terms energy: -561.475506 where: bonds (distance) C4'-P energy: -101.402 bonds (distance) P-C4' energy: -102.332 flat angles C4'-P-C4' energy: -132.827 flat angles P-C4'-P energy: -70.342 tors. eta vs tors. theta energy: -154.572 Dist. restrs. and SS energy: 3.425 (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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1764.176910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.176910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.949046 (E_RNA) where: Base-Base interactions energy: -1218.424 where: short stacking energy: -508.154 Base-Backbone interact. energy: -2.488 local terms energy: -547.037309 where: bonds (distance) C4'-P energy: -101.641 bonds (distance) P-C4' energy: -110.290 flat angles C4'-P-C4' energy: -113.867 flat angles P-C4'-P energy: -75.710 tors. eta vs tors. theta energy: -145.529 Dist. restrs. and SS energy: 3.772 (S_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: 137 Temperature: 1.300000 Total energy: -1695.992400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.992400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.704855 (E_RNA) where: Base-Base interactions energy: -1168.241 where: short stacking energy: -483.698 Base-Backbone interact. energy: -2.994 local terms energy: -527.469833 where: bonds (distance) C4'-P energy: -109.848 bonds (distance) P-C4' energy: -124.567 flat angles C4'-P-C4' energy: -110.749 flat angles P-C4'-P energy: -62.251 tors. eta vs tors. theta energy: -120.055 Dist. restrs. and SS energy: 2.712 (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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1687.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.224248 (E_RNA) where: Base-Base interactions energy: -1161.730 where: short stacking energy: -485.914 Base-Backbone interact. energy: -3.589 local terms energy: -524.904722 where: bonds (distance) C4'-P energy: -96.772 bonds (distance) P-C4' energy: -96.025 flat angles C4'-P-C4' energy: -119.385 flat angles P-C4'-P energy: -72.458 tors. eta vs tors. theta energy: -140.265 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2317.237044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.237044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.706591 (E_RNA) where: Base-Base interactions energy: -1620.977 where: short stacking energy: -669.216 Base-Backbone interact. energy: 0.919 local terms energy: -698.648774 where: bonds (distance) C4'-P energy: -123.367 bonds (distance) P-C4' energy: -115.735 flat angles C4'-P-C4' energy: -152.590 flat angles P-C4'-P energy: -100.350 tors. eta vs tors. theta energy: -206.606 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2214.242856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.242856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.527697 (E_RNA) where: Base-Base interactions energy: -1556.984 where: short stacking energy: -650.897 Base-Backbone interact. energy: -1.518 local terms energy: -658.026012 where: bonds (distance) C4'-P energy: -125.173 bonds (distance) P-C4' energy: -121.227 flat angles C4'-P-C4' energy: -131.361 flat angles P-C4'-P energy: -85.359 tors. eta vs tors. theta energy: -194.906 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2151.441694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.441694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.763379 (E_RNA) where: Base-Base interactions energy: -1516.074 where: short stacking energy: -643.252 Base-Backbone interact. energy: 0.579 local terms energy: -637.268376 where: bonds (distance) C4'-P energy: -122.855 bonds (distance) P-C4' energy: -124.550 flat angles C4'-P-C4' energy: -123.413 flat angles P-C4'-P energy: -76.510 tors. eta vs tors. theta energy: -189.941 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2111.881329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.881329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.895217 (E_RNA) where: Base-Base interactions energy: -1446.633 where: short stacking energy: -610.696 Base-Backbone interact. energy: 1.445 local terms energy: -668.707737 where: bonds (distance) C4'-P energy: -112.864 bonds (distance) P-C4' energy: -128.708 flat angles C4'-P-C4' energy: -136.445 flat angles P-C4'-P energy: -94.655 tors. eta vs tors. theta energy: -196.036 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2043.805671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.805671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.622531 (E_RNA) where: Base-Base interactions energy: -1406.751 where: short stacking energy: -625.580 Base-Backbone interact. energy: 4.386 local terms energy: -643.257320 where: bonds (distance) C4'-P energy: -120.189 bonds (distance) P-C4' energy: -114.833 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -88.593 tors. eta vs tors. theta energy: -178.355 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1904.641155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.641155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.913085 (E_RNA) where: Base-Base interactions energy: -1329.960 where: short stacking energy: -553.365 Base-Backbone interact. energy: 1.229 local terms energy: -577.182097 where: bonds (distance) C4'-P energy: -108.960 bonds (distance) P-C4' energy: -102.386 flat angles C4'-P-C4' energy: -130.260 flat angles P-C4'-P energy: -72.544 tors. eta vs tors. theta energy: -163.032 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1859.817445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.817445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.258373 (E_RNA) where: Base-Base interactions energy: -1290.669 where: short stacking energy: -531.488 Base-Backbone interact. energy: 2.957 local terms energy: -573.546626 where: bonds (distance) C4'-P energy: -114.453 bonds (distance) P-C4' energy: -90.776 flat angles C4'-P-C4' energy: -133.706 flat angles P-C4'-P energy: -87.493 tors. eta vs tors. theta energy: -147.119 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1772.594670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.594670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.888349 (E_RNA) where: Base-Base interactions energy: -1231.327 where: short stacking energy: -510.586 Base-Backbone interact. energy: -0.039 local terms energy: -545.522410 where: bonds (distance) C4'-P energy: -102.408 bonds (distance) P-C4' energy: -105.053 flat angles C4'-P-C4' energy: -107.942 flat angles P-C4'-P energy: -87.401 tors. eta vs tors. theta energy: -142.719 Dist. restrs. and SS energy: 4.294 (S_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: 138 Temperature: 1.300000 Total energy: -1664.708777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.708777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.804193 (E_RNA) where: Base-Base interactions energy: -1142.939 where: short stacking energy: -468.970 Base-Backbone interact. energy: 0.057 local terms energy: -524.921931 where: bonds (distance) C4'-P energy: -91.148 bonds (distance) P-C4' energy: -100.802 flat angles C4'-P-C4' energy: -127.127 flat angles P-C4'-P energy: -76.450 tors. eta vs tors. theta energy: -129.395 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1668.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.369695 (E_RNA) where: Base-Base interactions energy: -1145.664 where: short stacking energy: -495.898 Base-Backbone interact. energy: -2.955 local terms energy: -524.751002 where: bonds (distance) C4'-P energy: -83.703 bonds (distance) P-C4' energy: -127.206 flat angles C4'-P-C4' energy: -106.556 flat angles P-C4'-P energy: -74.956 tors. eta vs tors. theta energy: -132.330 Dist. restrs. and SS energy: 4.665 (S_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: -2307.416086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.416086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.238443 (E_RNA) where: Base-Base interactions energy: -1618.955 where: short stacking energy: -667.789 Base-Backbone interact. energy: -0.644 local terms energy: -688.639707 where: bonds (distance) C4'-P energy: -133.304 bonds (distance) P-C4' energy: -112.833 flat angles C4'-P-C4' energy: -142.743 flat angles P-C4'-P energy: -99.514 tors. eta vs tors. theta energy: -200.245 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2244.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.415998 (E_RNA) where: Base-Base interactions energy: -1548.897 where: short stacking energy: -655.242 Base-Backbone interact. energy: 1.581 local terms energy: -699.099623 where: bonds (distance) C4'-P energy: -115.646 bonds (distance) P-C4' energy: -129.752 flat angles C4'-P-C4' energy: -145.211 flat angles P-C4'-P energy: -105.954 tors. eta vs tors. theta energy: -202.537 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2143.575962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.575962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.853525 (E_RNA) where: Base-Base interactions energy: -1495.404 where: short stacking energy: -610.514 Base-Backbone interact. energy: -4.929 local terms energy: -644.520142 where: bonds (distance) C4'-P energy: -117.765 bonds (distance) P-C4' energy: -110.456 flat angles C4'-P-C4' energy: -141.477 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -182.424 Dist. restrs. and SS energy: 1.278 (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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2083.935463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.935463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.331395 (E_RNA) where: Base-Base interactions energy: -1452.740 where: short stacking energy: -598.328 Base-Backbone interact. energy: -0.402 local terms energy: -633.189364 where: bonds (distance) C4'-P energy: -109.526 bonds (distance) P-C4' energy: -110.064 flat angles C4'-P-C4' energy: -136.186 flat angles P-C4'-P energy: -95.677 tors. eta vs tors. theta energy: -181.737 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2036.722109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.722109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.471166 (E_RNA) where: Base-Base interactions energy: -1394.566 where: short stacking energy: -603.366 Base-Backbone interact. energy: -1.542 local terms energy: -642.363382 where: bonds (distance) C4'-P energy: -112.116 bonds (distance) P-C4' energy: -126.260 flat angles C4'-P-C4' energy: -128.978 flat angles P-C4'-P energy: -84.090 tors. eta vs tors. theta energy: -190.919 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1915.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.485108 (E_RNA) where: Base-Base interactions energy: -1328.281 where: short stacking energy: -559.116 Base-Backbone interact. energy: -2.221 local terms energy: -586.983250 where: bonds (distance) C4'-P energy: -92.799 bonds (distance) P-C4' energy: -107.117 flat angles C4'-P-C4' energy: -131.984 flat angles P-C4'-P energy: -91.989 tors. eta vs tors. theta energy: -163.095 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1834.912347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.912347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.337870 (E_RNA) where: Base-Base interactions energy: -1306.735 where: short stacking energy: -560.888 Base-Backbone interact. energy: -0.765 local terms energy: -530.837975 where: bonds (distance) C4'-P energy: -91.559 bonds (distance) P-C4' energy: -96.778 flat angles C4'-P-C4' energy: -103.422 flat angles P-C4'-P energy: -78.175 tors. eta vs tors. theta energy: -160.903 Dist. restrs. and SS energy: 3.426 (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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1808.401754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.401754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.075232 (E_RNA) where: Base-Base interactions energy: -1236.682 where: short stacking energy: -522.088 Base-Backbone interact. energy: -0.621 local terms energy: -574.772817 where: bonds (distance) C4'-P energy: -101.406 bonds (distance) P-C4' energy: -121.848 flat angles C4'-P-C4' energy: -118.670 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -161.552 Dist. restrs. and SS energy: 3.673 (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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1708.666074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.666074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.202353 (E_RNA) where: Base-Base interactions energy: -1211.204 where: short stacking energy: -506.983 Base-Backbone interact. energy: -1.025 local terms energy: -498.973805 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -115.181 flat angles C4'-P-C4' energy: -113.475 flat angles P-C4'-P energy: -65.187 tors. eta vs tors. theta energy: -134.715 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1701.603683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.603683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.984350 (E_RNA) where: Base-Base interactions energy: -1163.600 where: short stacking energy: -476.950 Base-Backbone interact. energy: 1.068 local terms energy: -542.452650 where: bonds (distance) C4'-P energy: -100.526 bonds (distance) P-C4' energy: -108.962 flat angles C4'-P-C4' energy: -128.044 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -132.718 Dist. restrs. and SS energy: 3.381 (S_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: 140 Temperature: 0.900000 Total energy: -2323.297211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.297211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.253987 (E_RNA) where: Base-Base interactions energy: -1628.754 where: short stacking energy: -663.319 Base-Backbone interact. energy: -0.429 local terms energy: -695.070323 where: bonds (distance) C4'-P energy: -122.989 bonds (distance) P-C4' energy: -127.535 flat angles C4'-P-C4' energy: -141.753 flat angles P-C4'-P energy: -106.446 tors. eta vs tors. theta energy: -196.349 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2220.887199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.887199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.910101 (E_RNA) where: Base-Base interactions energy: -1532.299 where: short stacking energy: -645.396 Base-Backbone interact. energy: -2.358 local terms energy: -688.253147 where: bonds (distance) C4'-P energy: -128.984 bonds (distance) P-C4' energy: -118.987 flat angles C4'-P-C4' energy: -144.788 flat angles P-C4'-P energy: -96.404 tors. eta vs tors. theta energy: -199.091 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2146.892866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.892866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.677413 (E_RNA) where: Base-Base interactions energy: -1475.566 where: short stacking energy: -622.174 Base-Backbone interact. energy: 0.509 local terms energy: -673.619984 where: bonds (distance) C4'-P energy: -116.463 bonds (distance) P-C4' energy: -120.458 flat angles C4'-P-C4' energy: -148.151 flat angles P-C4'-P energy: -103.157 tors. eta vs tors. theta energy: -185.391 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2105.517548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.517548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.535999 (E_RNA) where: Base-Base interactions energy: -1459.188 where: short stacking energy: -615.539 Base-Backbone interact. energy: -0.474 local terms energy: -646.874502 where: bonds (distance) C4'-P energy: -130.098 bonds (distance) P-C4' energy: -120.355 flat angles C4'-P-C4' energy: -130.000 flat angles P-C4'-P energy: -85.348 tors. eta vs tors. theta energy: -181.074 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2066.643155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.643155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.670751 (E_RNA) where: Base-Base interactions energy: -1433.949 where: short stacking energy: -617.515 Base-Backbone interact. energy: -1.983 local terms energy: -632.738929 where: bonds (distance) C4'-P energy: -103.048 bonds (distance) P-C4' energy: -123.449 flat angles C4'-P-C4' energy: -135.733 flat angles P-C4'-P energy: -81.345 tors. eta vs tors. theta energy: -189.163 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1880.045041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.045041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.617595 (E_RNA) where: Base-Base interactions energy: -1307.495 where: short stacking energy: -572.331 Base-Backbone interact. energy: -0.091 local terms energy: -575.031237 where: bonds (distance) C4'-P energy: -98.202 bonds (distance) P-C4' energy: -103.307 flat angles C4'-P-C4' energy: -129.008 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -166.579 Dist. restrs. and SS energy: 2.573 (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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1854.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.589837 (E_RNA) where: Base-Base interactions energy: -1268.864 where: short stacking energy: -532.636 Base-Backbone interact. energy: -0.768 local terms energy: -587.957275 where: bonds (distance) C4'-P energy: -112.383 bonds (distance) P-C4' energy: -100.688 flat angles C4'-P-C4' energy: -137.389 flat angles P-C4'-P energy: -83.613 tors. eta vs tors. theta energy: -153.885 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1778.386727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.386727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.192279 (E_RNA) where: Base-Base interactions energy: -1221.518 where: short stacking energy: -510.617 Base-Backbone interact. energy: -1.407 local terms energy: -559.267584 where: bonds (distance) C4'-P energy: -94.827 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -126.847 flat angles P-C4'-P energy: -94.326 tors. eta vs tors. theta energy: -142.509 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1642.951999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.930904 (E_RNA) where: Base-Base interactions energy: -1125.296 where: short stacking energy: -461.366 Base-Backbone interact. energy: -0.853 local terms energy: -520.782250 where: bonds (distance) C4'-P energy: -100.918 bonds (distance) P-C4' energy: -112.230 flat angles C4'-P-C4' energy: -109.957 flat angles P-C4'-P energy: -73.000 tors. eta vs tors. theta energy: -124.678 Dist. restrs. and SS energy: 3.979 (S_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: 140 Temperature: 1.350000 Total energy: -1687.041734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.041734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.168296 (E_RNA) where: Base-Base interactions energy: -1171.070 where: short stacking energy: -499.713 Base-Backbone interact. energy: -3.666 local terms energy: -514.432544 where: bonds (distance) C4'-P energy: -94.650 bonds (distance) P-C4' energy: -83.775 flat angles C4'-P-C4' energy: -117.118 flat angles P-C4'-P energy: -81.068 tors. eta vs tors. theta energy: -137.822 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2305.879420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.879420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.901557 (E_RNA) where: Base-Base interactions energy: -1621.877 where: short stacking energy: -674.701 Base-Backbone interact. energy: -0.359 local terms energy: -684.665245 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -132.137 flat angles C4'-P-C4' energy: -143.803 flat angles P-C4'-P energy: -91.196 tors. eta vs tors. theta energy: -203.277 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2224.791175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.791175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.922375 (E_RNA) where: Base-Base interactions energy: -1544.666 where: short stacking energy: -649.373 Base-Backbone interact. energy: -3.660 local terms energy: -678.596359 where: bonds (distance) C4'-P energy: -101.355 bonds (distance) P-C4' energy: -128.199 flat angles C4'-P-C4' energy: -147.746 flat angles P-C4'-P energy: -103.170 tors. eta vs tors. theta energy: -198.126 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2146.669142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.669142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.119664 (E_RNA) where: Base-Base interactions energy: -1484.319 where: short stacking energy: -628.135 Base-Backbone interact. energy: -3.370 local terms energy: -660.430604 where: bonds (distance) C4'-P energy: -113.817 bonds (distance) P-C4' energy: -113.829 flat angles C4'-P-C4' energy: -149.669 flat angles P-C4'-P energy: -101.613 tors. eta vs tors. theta energy: -181.503 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2105.994501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.994501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.642866 (E_RNA) where: Base-Base interactions energy: -1459.996 where: short stacking energy: -606.125 Base-Backbone interact. energy: -1.553 local terms energy: -646.094003 where: bonds (distance) C4'-P energy: -130.596 bonds (distance) P-C4' energy: -115.625 flat angles C4'-P-C4' energy: -140.119 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -183.106 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2049.177347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.177347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.781641 (E_RNA) where: Base-Base interactions energy: -1409.498 where: short stacking energy: -595.798 Base-Backbone interact. energy: -2.117 local terms energy: -640.166576 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -112.233 flat angles C4'-P-C4' energy: -137.316 flat angles P-C4'-P energy: -93.769 tors. eta vs tors. theta energy: -195.923 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1868.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.503718 (E_RNA) where: Base-Base interactions energy: -1295.684 where: short stacking energy: -549.736 Base-Backbone interact. energy: 1.454 local terms energy: -579.274645 where: bonds (distance) C4'-P energy: -99.480 bonds (distance) P-C4' energy: -114.019 flat angles C4'-P-C4' energy: -121.216 flat angles P-C4'-P energy: -82.456 tors. eta vs tors. theta energy: -162.104 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1853.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.425749 (E_RNA) where: Base-Base interactions energy: -1296.546 where: short stacking energy: -539.356 Base-Backbone interact. energy: -2.691 local terms energy: -556.188752 where: bonds (distance) C4'-P energy: -105.615 bonds (distance) P-C4' energy: -93.380 flat angles C4'-P-C4' energy: -119.843 flat angles P-C4'-P energy: -79.197 tors. eta vs tors. theta energy: -158.154 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1746.455569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.455569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.465380 (E_RNA) where: Base-Base interactions energy: -1219.293 where: short stacking energy: -513.634 Base-Backbone interact. energy: -4.892 local terms energy: -525.280322 where: bonds (distance) C4'-P energy: -98.461 bonds (distance) P-C4' energy: -101.564 flat angles C4'-P-C4' energy: -123.928 flat angles P-C4'-P energy: -66.330 tors. eta vs tors. theta energy: -134.998 Dist. restrs. and SS energy: 3.010 (S_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: 141 Temperature: 1.300000 Total energy: -1692.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.917984 (E_RNA) where: Base-Base interactions energy: -1179.198 where: short stacking energy: -475.081 Base-Backbone interact. energy: -0.747 local terms energy: -515.973322 where: bonds (distance) C4'-P energy: -97.943 bonds (distance) P-C4' energy: -103.857 flat angles C4'-P-C4' energy: -114.804 flat angles P-C4'-P energy: -72.829 tors. eta vs tors. theta energy: -126.542 Dist. restrs. and SS energy: 3.066 (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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1652.318750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.318750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.207066 (E_RNA) where: Base-Base interactions energy: -1130.495 where: short stacking energy: -499.618 Base-Backbone interact. energy: -2.498 local terms energy: -524.213889 where: bonds (distance) C4'-P energy: -89.548 bonds (distance) P-C4' energy: -100.868 flat angles C4'-P-C4' energy: -115.962 flat angles P-C4'-P energy: -75.534 tors. eta vs tors. theta energy: -142.302 Dist. restrs. and SS energy: 4.888 (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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2283.993308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.993308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.279947 (E_RNA) where: Base-Base interactions energy: -1580.774 where: short stacking energy: -661.910 Base-Backbone interact. energy: -0.613 local terms energy: -703.892734 where: bonds (distance) C4'-P energy: -114.867 bonds (distance) P-C4' energy: -132.647 flat angles C4'-P-C4' energy: -148.273 flat angles P-C4'-P energy: -101.569 tors. eta vs tors. theta energy: -206.537 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2217.599310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.599310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.988576 (E_RNA) where: Base-Base interactions energy: -1535.424 where: short stacking energy: -640.026 Base-Backbone interact. energy: -2.853 local terms energy: -680.712542 where: bonds (distance) C4'-P energy: -126.183 bonds (distance) P-C4' energy: -113.317 flat angles C4'-P-C4' energy: -138.779 flat angles P-C4'-P energy: -108.761 tors. eta vs tors. theta energy: -193.673 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. 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: -2146.195322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.195322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.642472 (E_RNA) where: Base-Base interactions energy: -1480.568 where: short stacking energy: -639.220 Base-Backbone interact. energy: -2.042 local terms energy: -665.032589 where: bonds (distance) C4'-P energy: -104.436 bonds (distance) P-C4' energy: -120.997 flat angles C4'-P-C4' energy: -141.284 flat angles P-C4'-P energy: -106.969 tors. eta vs tors. theta energy: -191.347 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2076.396792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.396792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.653671 (E_RNA) where: Base-Base interactions energy: -1429.931 where: short stacking energy: -603.147 Base-Backbone interact. energy: -2.942 local terms energy: -645.781369 where: bonds (distance) C4'-P energy: -117.112 bonds (distance) P-C4' energy: -114.047 flat angles C4'-P-C4' energy: -139.684 flat angles P-C4'-P energy: -85.982 tors. eta vs tors. theta energy: -188.957 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2048.250639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.250639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.482601 (E_RNA) where: Base-Base interactions energy: -1372.729 where: short stacking energy: -568.643 Base-Backbone interact. energy: -1.479 local terms energy: -676.275442 where: bonds (distance) C4'-P energy: -118.207 bonds (distance) P-C4' energy: -121.572 flat angles C4'-P-C4' energy: -143.992 flat angles P-C4'-P energy: -98.477 tors. eta vs tors. theta energy: -194.028 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1889.519105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.519105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.240645 (E_RNA) where: Base-Base interactions energy: -1288.292 where: short stacking energy: -527.995 Base-Backbone interact. energy: -2.351 local terms energy: -600.598053 where: bonds (distance) C4'-P energy: -110.420 bonds (distance) P-C4' energy: -114.166 flat angles C4'-P-C4' energy: -125.749 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -167.473 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1836.272796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.272796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.106326 (E_RNA) where: Base-Base interactions energy: -1284.550 where: short stacking energy: -540.445 Base-Backbone interact. energy: 0.569 local terms energy: -555.125824 where: bonds (distance) C4'-P energy: -82.011 bonds (distance) P-C4' energy: -102.286 flat angles C4'-P-C4' energy: -126.434 flat angles P-C4'-P energy: -91.085 tors. eta vs tors. theta energy: -153.311 Dist. restrs. and SS energy: 2.834 (S_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: -1759.670545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.670545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.761807 (E_RNA) where: Base-Base interactions energy: -1219.148 where: short stacking energy: -509.641 Base-Backbone interact. energy: -0.622 local terms energy: -541.991633 where: bonds (distance) C4'-P energy: -93.917 bonds (distance) P-C4' energy: -103.700 flat angles C4'-P-C4' energy: -119.078 flat angles P-C4'-P energy: -74.568 tors. eta vs tors. theta energy: -150.728 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1743.489512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.489512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.758570 (E_RNA) where: Base-Base interactions energy: -1190.570 where: short stacking energy: -500.955 Base-Backbone interact. energy: -3.474 local terms energy: -551.714024 where: bonds (distance) C4'-P energy: -77.401 bonds (distance) P-C4' energy: -118.419 flat angles C4'-P-C4' energy: -121.080 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -146.286 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1630.273224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.273224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.242777 (E_RNA) where: Base-Base interactions energy: -1139.879 where: short stacking energy: -480.990 Base-Backbone interact. energy: 3.520 local terms energy: -495.884136 where: bonds (distance) C4'-P energy: -85.632 bonds (distance) P-C4' energy: -111.114 flat angles C4'-P-C4' energy: -116.257 flat angles P-C4'-P energy: -65.526 tors. eta vs tors. theta energy: -117.355 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: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2278.646715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.646715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.190188 (E_RNA) where: Base-Base interactions energy: -1599.461 where: short stacking energy: -692.320 Base-Backbone interact. energy: -4.874 local terms energy: -675.855532 where: bonds (distance) C4'-P energy: -122.395 bonds (distance) P-C4' energy: -116.876 flat angles C4'-P-C4' energy: -140.836 flat angles P-C4'-P energy: -96.279 tors. eta vs tors. theta energy: -199.468 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2217.962394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.962394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.491539 (E_RNA) where: Base-Base interactions energy: -1526.962 where: short stacking energy: -642.621 Base-Backbone interact. energy: -3.723 local terms energy: -688.806979 where: bonds (distance) C4'-P energy: -121.594 bonds (distance) P-C4' energy: -129.562 flat angles C4'-P-C4' energy: -146.022 flat angles P-C4'-P energy: -97.073 tors. eta vs tors. theta energy: -194.556 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2137.147126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.147126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.137861 (E_RNA) where: Base-Base interactions energy: -1507.498 where: short stacking energy: -640.226 Base-Backbone interact. energy: 0.035 local terms energy: -631.674425 where: bonds (distance) C4'-P energy: -109.009 bonds (distance) P-C4' energy: -114.066 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -100.012 tors. eta vs tors. theta energy: -183.538 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2097.840105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.840105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.485991 (E_RNA) where: Base-Base interactions energy: -1449.078 where: short stacking energy: -630.933 Base-Backbone interact. energy: -4.217 local terms energy: -646.190941 where: bonds (distance) C4'-P energy: -110.958 bonds (distance) P-C4' energy: -128.757 flat angles C4'-P-C4' energy: -126.865 flat angles P-C4'-P energy: -83.774 tors. eta vs tors. theta energy: -195.838 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2047.603590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.603590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.130910 (E_RNA) where: Base-Base interactions energy: -1427.889 where: short stacking energy: -593.415 Base-Backbone interact. energy: -4.527 local terms energy: -617.715181 where: bonds (distance) C4'-P energy: -109.373 bonds (distance) P-C4' energy: -111.820 flat angles C4'-P-C4' energy: -137.174 flat angles P-C4'-P energy: -80.648 tors. eta vs tors. theta energy: -178.700 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1884.098194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.098194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.539310 (E_RNA) where: Base-Base interactions energy: -1298.745 where: short stacking energy: -552.097 Base-Backbone interact. energy: -3.089 local terms energy: -584.705355 where: bonds (distance) C4'-P energy: -114.082 bonds (distance) P-C4' energy: -123.062 flat angles C4'-P-C4' energy: -124.758 flat angles P-C4'-P energy: -64.137 tors. eta vs tors. theta energy: -158.667 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1843.098266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.098266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.317489 (E_RNA) where: Base-Base interactions energy: -1259.563 where: short stacking energy: -506.589 Base-Backbone interact. energy: -1.281 local terms energy: -584.472997 where: bonds (distance) C4'-P energy: -105.738 bonds (distance) P-C4' energy: -110.664 flat angles C4'-P-C4' energy: -121.900 flat angles P-C4'-P energy: -85.051 tors. eta vs tors. theta energy: -161.119 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1773.675646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.675646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.786728 (E_RNA) where: Base-Base interactions energy: -1214.554 where: short stacking energy: -501.497 Base-Backbone interact. energy: -2.262 local terms energy: -559.971012 where: bonds (distance) C4'-P energy: -92.645 bonds (distance) P-C4' energy: -107.677 flat angles C4'-P-C4' energy: -131.257 flat angles P-C4'-P energy: -86.238 tors. eta vs tors. theta energy: -142.153 Dist. restrs. and SS energy: 3.111 (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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1723.777394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.777394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.973257 (E_RNA) where: Base-Base interactions energy: -1215.801 where: short stacking energy: -500.202 Base-Backbone interact. energy: -0.131 local terms energy: -510.041421 where: bonds (distance) C4'-P energy: -104.538 bonds (distance) P-C4' energy: -95.731 flat angles C4'-P-C4' energy: -102.853 flat angles P-C4'-P energy: -72.121 tors. eta vs tors. theta energy: -134.798 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1606.278280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.278280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.891447 (E_RNA) where: Base-Base interactions energy: -1126.128 where: short stacking energy: -446.491 Base-Backbone interact. energy: -4.041 local terms energy: -478.722456 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -105.520 flat angles C4'-P-C4' energy: -93.093 flat angles P-C4'-P energy: -83.179 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2305.857661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.857661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.545291 (E_RNA) where: Base-Base interactions energy: -1595.123 where: short stacking energy: -683.905 Base-Backbone interact. energy: -3.025 local terms energy: -709.396987 where: bonds (distance) C4'-P energy: -133.753 bonds (distance) P-C4' energy: -127.250 flat angles C4'-P-C4' energy: -141.500 flat angles P-C4'-P energy: -100.622 tors. eta vs tors. theta energy: -206.272 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2222.973904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.973904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.286104 (E_RNA) where: Base-Base interactions energy: -1529.290 where: short stacking energy: -659.385 Base-Backbone interact. energy: -3.047 local terms energy: -691.948196 where: bonds (distance) C4'-P energy: -121.221 bonds (distance) P-C4' energy: -124.856 flat angles C4'-P-C4' energy: -148.391 flat angles P-C4'-P energy: -100.843 tors. eta vs tors. theta energy: -196.637 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2146.460094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.460094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.143608 (E_RNA) where: Base-Base interactions energy: -1486.442 where: short stacking energy: -621.678 Base-Backbone interact. energy: -0.362 local terms energy: -661.339325 where: bonds (distance) C4'-P energy: -115.262 bonds (distance) P-C4' energy: -125.589 flat angles C4'-P-C4' energy: -140.880 flat angles P-C4'-P energy: -101.128 tors. eta vs tors. theta energy: -178.480 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2074.723602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.723602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.206999 (E_RNA) where: Base-Base interactions energy: -1413.446 where: short stacking energy: -606.170 Base-Backbone interact. energy: 0.970 local terms energy: -663.730530 where: bonds (distance) C4'-P energy: -120.919 bonds (distance) P-C4' energy: -120.646 flat angles C4'-P-C4' energy: -142.800 flat angles P-C4'-P energy: -97.890 tors. eta vs tors. theta energy: -181.476 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1993.684243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.684243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.810334 (E_RNA) where: Base-Base interactions energy: -1414.293 where: short stacking energy: -575.614 Base-Backbone interact. energy: -2.716 local terms energy: -579.801298 where: bonds (distance) C4'-P energy: -105.029 bonds (distance) P-C4' energy: -111.957 flat angles C4'-P-C4' energy: -121.117 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -169.141 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1869.328212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.328212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.848444 (E_RNA) where: Base-Base interactions energy: -1300.415 where: short stacking energy: -554.266 Base-Backbone interact. energy: 2.804 local terms energy: -574.237529 where: bonds (distance) C4'-P energy: -100.653 bonds (distance) P-C4' energy: -109.729 flat angles C4'-P-C4' energy: -117.891 flat angles P-C4'-P energy: -88.307 tors. eta vs tors. theta energy: -157.657 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1835.120401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.120401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.977697 (E_RNA) where: Base-Base interactions energy: -1248.376 where: short stacking energy: -522.298 Base-Backbone interact. energy: -1.529 local terms energy: -587.073002 where: bonds (distance) C4'-P energy: -90.742 bonds (distance) P-C4' energy: -123.807 flat angles C4'-P-C4' energy: -142.375 flat angles P-C4'-P energy: -85.989 tors. eta vs tors. theta energy: -144.160 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1770.236529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.236529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.425548 (E_RNA) where: Base-Base interactions energy: -1214.660 where: short stacking energy: -499.298 Base-Backbone interact. energy: -3.696 local terms energy: -554.068754 where: bonds (distance) C4'-P energy: -108.803 bonds (distance) P-C4' energy: -115.104 flat angles C4'-P-C4' energy: -112.544 flat angles P-C4'-P energy: -82.007 tors. eta vs tors. theta energy: -135.611 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1682.243050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.243050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.059202 (E_RNA) where: Base-Base interactions energy: -1164.214 where: short stacking energy: -483.939 Base-Backbone interact. energy: 3.119 local terms energy: -524.963282 where: bonds (distance) C4'-P energy: -94.562 bonds (distance) P-C4' energy: -113.007 flat angles C4'-P-C4' energy: -114.612 flat angles P-C4'-P energy: -75.083 tors. eta vs tors. theta energy: -127.699 Dist. restrs. and SS energy: 3.816 (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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1640.559130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.559130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.348680 (E_RNA) where: Base-Base interactions energy: -1147.824 where: short stacking energy: -447.766 Base-Backbone interact. energy: -4.966 local terms energy: -490.558912 where: bonds (distance) C4'-P energy: -94.010 bonds (distance) P-C4' energy: -98.308 flat angles C4'-P-C4' energy: -114.024 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -124.304 Dist. restrs. and SS energy: 2.790 (S_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: 145 Temperature: 0.900000 Total energy: -2305.614609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.614609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.027172 (E_RNA) where: Base-Base interactions energy: -1592.766 where: short stacking energy: -666.502 Base-Backbone interact. energy: -2.525 local terms energy: -711.735374 where: bonds (distance) C4'-P energy: -124.926 bonds (distance) P-C4' energy: -141.532 flat angles C4'-P-C4' energy: -145.360 flat angles P-C4'-P energy: -98.410 tors. eta vs tors. theta energy: -201.508 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2232.184151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.184151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.730914 (E_RNA) where: Base-Base interactions energy: -1545.249 where: short stacking energy: -650.265 Base-Backbone interact. energy: -2.364 local terms energy: -686.118287 where: bonds (distance) C4'-P energy: -121.321 bonds (distance) P-C4' energy: -119.997 flat angles C4'-P-C4' energy: -150.453 flat angles P-C4'-P energy: -89.345 tors. eta vs tors. theta energy: -205.002 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2150.576544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.100348 (E_RNA) where: Base-Base interactions energy: -1490.552 where: short stacking energy: -637.896 Base-Backbone interact. energy: -1.095 local terms energy: -661.453480 where: bonds (distance) C4'-P energy: -122.310 bonds (distance) P-C4' energy: -109.753 flat angles C4'-P-C4' energy: -145.006 flat angles P-C4'-P energy: -91.917 tors. eta vs tors. theta energy: -192.468 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2109.507168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.507168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.817864 (E_RNA) where: Base-Base interactions energy: -1445.652 where: short stacking energy: -611.302 Base-Backbone interact. energy: -3.064 local terms energy: -663.101248 where: bonds (distance) C4'-P energy: -117.767 bonds (distance) P-C4' energy: -125.070 flat angles C4'-P-C4' energy: -140.292 flat angles P-C4'-P energy: -93.085 tors. eta vs tors. theta energy: -186.887 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: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1986.028452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.028452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.189766 (E_RNA) where: Base-Base interactions energy: -1384.350 where: short stacking energy: -563.718 Base-Backbone interact. energy: -0.638 local terms energy: -602.202316 where: bonds (distance) C4'-P energy: -117.839 bonds (distance) P-C4' energy: -111.801 flat angles C4'-P-C4' energy: -130.414 flat angles P-C4'-P energy: -84.789 tors. eta vs tors. theta energy: -157.359 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1892.357977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.357977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.369518 (E_RNA) where: Base-Base interactions energy: -1305.491 where: short stacking energy: -546.802 Base-Backbone interact. energy: -0.930 local terms energy: -588.948611 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -114.729 flat angles C4'-P-C4' energy: -132.594 flat angles P-C4'-P energy: -87.189 tors. eta vs tors. theta energy: -155.278 Dist. restrs. and SS energy: 3.012 (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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1811.274267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.274267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.847121 (E_RNA) where: Base-Base interactions energy: -1259.583 where: short stacking energy: -514.898 Base-Backbone interact. energy: -2.763 local terms energy: -554.501881 where: bonds (distance) C4'-P energy: -97.763 bonds (distance) P-C4' energy: -101.967 flat angles C4'-P-C4' energy: -110.375 flat angles P-C4'-P energy: -86.461 tors. eta vs tors. theta energy: -157.936 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1764.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.253299 (E_RNA) where: Base-Base interactions energy: -1209.310 where: short stacking energy: -514.171 Base-Backbone interact. energy: -3.188 local terms energy: -553.754790 where: bonds (distance) C4'-P energy: -109.040 bonds (distance) P-C4' energy: -111.832 flat angles C4'-P-C4' energy: -119.205 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -143.724 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: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1662.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.506335 (E_RNA) where: Base-Base interactions energy: -1147.972 where: short stacking energy: -469.751 Base-Backbone interact. energy: -4.888 local terms energy: -512.646221 where: bonds (distance) C4'-P energy: -98.478 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -123.269 flat angles P-C4'-P energy: -90.221 tors. eta vs tors. theta energy: -119.123 Dist. restrs. and SS energy: 3.223 (S_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: 145 Temperature: 1.350000 Total energy: -1671.948245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.948245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.757424 (E_RNA) where: Base-Base interactions energy: -1151.692 where: short stacking energy: -465.287 Base-Backbone interact. energy: -3.433 local terms energy: -518.632831 where: bonds (distance) C4'-P energy: -87.317 bonds (distance) P-C4' energy: -112.754 flat angles C4'-P-C4' energy: -105.390 flat angles P-C4'-P energy: -86.854 tors. eta vs tors. theta energy: -126.317 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2292.597260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.597260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.499345 (E_RNA) where: Base-Base interactions energy: -1578.171 where: short stacking energy: -671.658 Base-Backbone interact. energy: 0.531 local terms energy: -715.859485 where: bonds (distance) C4'-P energy: -134.176 bonds (distance) P-C4' energy: -126.865 flat angles C4'-P-C4' energy: -140.765 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -210.749 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2222.954566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.954566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.576770 (E_RNA) where: Base-Base interactions energy: -1555.692 where: short stacking energy: -655.188 Base-Backbone interact. energy: -3.102 local terms energy: -666.782797 where: bonds (distance) C4'-P energy: -117.082 bonds (distance) P-C4' energy: -118.685 flat angles C4'-P-C4' energy: -142.414 flat angles P-C4'-P energy: -95.092 tors. eta vs tors. theta energy: -193.509 Dist. restrs. and SS energy: 2.622 (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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2151.609763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.452621 (E_RNA) where: Base-Base interactions energy: -1484.749 where: short stacking energy: -640.086 Base-Backbone interact. energy: -0.956 local terms energy: -667.747210 where: bonds (distance) C4'-P energy: -118.349 bonds (distance) P-C4' energy: -113.869 flat angles C4'-P-C4' energy: -145.730 flat angles P-C4'-P energy: -97.734 tors. eta vs tors. theta energy: -192.065 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2093.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.751490 (E_RNA) where: Base-Base interactions energy: -1443.939 where: short stacking energy: -604.541 Base-Backbone interact. energy: -0.519 local terms energy: -651.294188 where: bonds (distance) C4'-P energy: -113.182 bonds (distance) P-C4' energy: -123.492 flat angles C4'-P-C4' energy: -136.311 flat angles P-C4'-P energy: -100.139 tors. eta vs tors. theta energy: -178.170 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2011.795687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.795687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.648397 (E_RNA) where: Base-Base interactions energy: -1392.032 where: short stacking energy: -603.437 Base-Backbone interact. energy: -1.807 local terms energy: -619.809457 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -114.213 flat angles C4'-P-C4' energy: -130.772 flat angles P-C4'-P energy: -89.470 tors. eta vs tors. theta energy: -183.437 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1969.738273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.738273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.219924 (E_RNA) where: Base-Base interactions energy: -1381.422 where: short stacking energy: -563.157 Base-Backbone interact. energy: -3.287 local terms energy: -587.510649 where: bonds (distance) C4'-P energy: -114.142 bonds (distance) P-C4' energy: -107.947 flat angles C4'-P-C4' energy: -128.827 flat angles P-C4'-P energy: -81.016 tors. eta vs tors. theta energy: -155.579 Dist. restrs. and SS energy: 2.482 (S_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: 146 Temperature: 1.200000 Total energy: -1847.761136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.761136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.436295 (E_RNA) where: Base-Base interactions energy: -1293.596 where: short stacking energy: -537.018 Base-Backbone interact. energy: -1.865 local terms energy: -553.975230 where: bonds (distance) C4'-P energy: -86.457 bonds (distance) P-C4' energy: -105.504 flat angles C4'-P-C4' energy: -115.210 flat angles P-C4'-P energy: -88.186 tors. eta vs tors. theta energy: -158.618 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1805.930955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.930955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.617449 (E_RNA) where: Base-Base interactions energy: -1254.798 where: short stacking energy: -514.937 Base-Backbone interact. energy: -1.588 local terms energy: -551.231292 where: bonds (distance) C4'-P energy: -94.441 bonds (distance) P-C4' energy: -105.450 flat angles C4'-P-C4' energy: -122.530 flat angles P-C4'-P energy: -78.470 tors. eta vs tors. theta energy: -150.341 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1723.320034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.320034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.087968 (E_RNA) where: Base-Base interactions energy: -1191.660 where: short stacking energy: -514.626 Base-Backbone interact. energy: 1.801 local terms energy: -536.228915 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -95.823 flat angles C4'-P-C4' energy: -120.174 flat angles P-C4'-P energy: -69.896 tors. eta vs tors. theta energy: -141.958 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1644.680352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.680352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.071318 (E_RNA) where: Base-Base interactions energy: -1169.940 where: short stacking energy: -498.998 Base-Backbone interact. energy: -0.883 local terms energy: -479.249082 where: bonds (distance) C4'-P energy: -104.765 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -99.444 flat angles P-C4'-P energy: -66.887 tors. eta vs tors. theta energy: -131.107 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2302.161371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.161371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.398255 (E_RNA) where: Base-Base interactions energy: -1589.546 where: short stacking energy: -655.236 Base-Backbone interact. energy: 1.274 local terms energy: -715.126112 where: bonds (distance) C4'-P energy: -126.814 bonds (distance) P-C4' energy: -132.211 flat angles C4'-P-C4' energy: -151.035 flat angles P-C4'-P energy: -104.138 tors. eta vs tors. theta energy: -200.929 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2241.771828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.771828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.782989 (E_RNA) where: Base-Base interactions energy: -1552.051 where: short stacking energy: -655.338 Base-Backbone interact. energy: -2.891 local terms energy: -688.841102 where: bonds (distance) C4'-P energy: -119.280 bonds (distance) P-C4' energy: -127.428 flat angles C4'-P-C4' energy: -150.066 flat angles P-C4'-P energy: -93.724 tors. eta vs tors. theta energy: -198.343 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2141.075805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.075805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.068017 (E_RNA) where: Base-Base interactions energy: -1478.884 where: short stacking energy: -624.340 Base-Backbone interact. energy: -4.258 local terms energy: -659.925964 where: bonds (distance) C4'-P energy: -122.106 bonds (distance) P-C4' energy: -117.318 flat angles C4'-P-C4' energy: -131.525 flat angles P-C4'-P energy: -104.734 tors. eta vs tors. theta energy: -184.243 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2081.764816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.764816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.003497 (E_RNA) where: Base-Base interactions energy: -1442.384 where: short stacking energy: -611.388 Base-Backbone interact. energy: -0.194 local terms energy: -641.424661 where: bonds (distance) C4'-P energy: -108.315 bonds (distance) P-C4' energy: -117.251 flat angles C4'-P-C4' energy: -140.309 flat angles P-C4'-P energy: -91.061 tors. eta vs tors. theta energy: -184.488 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1928.420012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.420012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.175227 (E_RNA) where: Base-Base interactions energy: -1359.037 where: short stacking energy: -595.092 Base-Backbone interact. energy: -3.094 local terms energy: -571.044485 where: bonds (distance) C4'-P energy: -92.972 bonds (distance) P-C4' energy: -119.447 flat angles C4'-P-C4' energy: -120.777 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -175.940 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: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1889.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.095927 (E_RNA) where: Base-Base interactions energy: -1320.145 where: short stacking energy: -556.751 Base-Backbone interact. energy: -1.116 local terms energy: -570.834513 where: bonds (distance) C4'-P energy: -95.129 bonds (distance) P-C4' energy: -109.251 flat angles C4'-P-C4' energy: -128.154 flat angles P-C4'-P energy: -76.057 tors. eta vs tors. theta energy: -162.243 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1903.343854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.343854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.189208 (E_RNA) where: Base-Base interactions energy: -1331.774 where: short stacking energy: -546.575 Base-Backbone interact. energy: 0.931 local terms energy: -575.345967 where: bonds (distance) C4'-P energy: -99.363 bonds (distance) P-C4' energy: -93.575 flat angles C4'-P-C4' energy: -133.522 flat angles P-C4'-P energy: -82.420 tors. eta vs tors. theta energy: -166.467 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1779.390430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.390430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.475147 (E_RNA) where: Base-Base interactions energy: -1219.758 where: short stacking energy: -522.210 Base-Backbone interact. energy: -4.598 local terms energy: -558.119183 where: bonds (distance) C4'-P energy: -111.196 bonds (distance) P-C4' energy: -100.582 flat angles C4'-P-C4' energy: -121.494 flat angles P-C4'-P energy: -75.275 tors. eta vs tors. theta energy: -149.573 Dist. restrs. and SS energy: 3.085 (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: 147 Temperature: 1.300000 Total energy: -1698.719624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.719624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.445379 (E_RNA) where: Base-Base interactions energy: -1208.306 where: short stacking energy: -492.352 Base-Backbone interact. energy: 2.726 local terms energy: -497.865536 where: bonds (distance) C4'-P energy: -95.047 bonds (distance) P-C4' energy: -91.278 flat angles C4'-P-C4' energy: -102.151 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -140.249 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1646.840374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.840374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.249271 (E_RNA) where: Base-Base interactions energy: -1139.440 where: short stacking energy: -461.933 Base-Backbone interact. energy: -3.275 local terms energy: -508.534056 where: bonds (distance) C4'-P energy: -94.017 bonds (distance) P-C4' energy: -100.821 flat angles C4'-P-C4' energy: -109.689 flat angles P-C4'-P energy: -77.136 tors. eta vs tors. theta energy: -126.871 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2297.100737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.100737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.882168 (E_RNA) where: Base-Base interactions energy: -1606.581 where: short stacking energy: -695.134 Base-Backbone interact. energy: -4.335 local terms energy: -687.966346 where: bonds (distance) C4'-P energy: -116.825 bonds (distance) P-C4' energy: -122.424 flat angles C4'-P-C4' energy: -150.740 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -200.634 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: 148 Temperature: 0.950000 Total energy: -2234.702995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.702995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.645991 (E_RNA) where: Base-Base interactions energy: -1541.065 where: short stacking energy: -657.675 Base-Backbone interact. energy: -2.192 local terms energy: -692.388874 where: bonds (distance) C4'-P energy: -115.662 bonds (distance) P-C4' energy: -122.130 flat angles C4'-P-C4' energy: -147.523 flat angles P-C4'-P energy: -101.212 tors. eta vs tors. theta energy: -205.862 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2138.021872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.021872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.580943 (E_RNA) where: Base-Base interactions energy: -1471.619 where: short stacking energy: -650.914 Base-Backbone interact. energy: -1.700 local terms energy: -667.261818 where: bonds (distance) C4'-P energy: -121.086 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -140.926 flat angles P-C4'-P energy: -101.695 tors. eta vs tors. theta energy: -192.128 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2087.503894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.503894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.155023 (E_RNA) where: Base-Base interactions energy: -1445.717 where: short stacking energy: -617.636 Base-Backbone interact. energy: -1.420 local terms energy: -642.017606 where: bonds (distance) C4'-P energy: -114.177 bonds (distance) P-C4' energy: -116.569 flat angles C4'-P-C4' energy: -140.557 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -182.687 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1991.019323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.019323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.037162 (E_RNA) where: Base-Base interactions energy: -1370.072 where: short stacking energy: -575.780 Base-Backbone interact. energy: -3.056 local terms energy: -619.909038 where: bonds (distance) C4'-P energy: -106.481 bonds (distance) P-C4' energy: -119.752 flat angles C4'-P-C4' energy: -140.432 flat angles P-C4'-P energy: -85.701 tors. eta vs tors. theta energy: -167.543 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1955.718493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.718493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.746123 (E_RNA) where: Base-Base interactions energy: -1334.554 where: short stacking energy: -564.530 Base-Backbone interact. energy: -4.600 local terms energy: -619.592808 where: bonds (distance) C4'-P energy: -102.588 bonds (distance) P-C4' energy: -128.410 flat angles C4'-P-C4' energy: -138.215 flat angles P-C4'-P energy: -80.944 tors. eta vs tors. theta energy: -169.435 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1912.564872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.564872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.862289 (E_RNA) where: Base-Base interactions energy: -1334.660 where: short stacking energy: -541.543 Base-Backbone interact. energy: -1.529 local terms energy: -578.673892 where: bonds (distance) C4'-P energy: -115.975 bonds (distance) P-C4' energy: -99.396 flat angles C4'-P-C4' energy: -120.439 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -159.372 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1759.855136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.855136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.040171 (E_RNA) where: Base-Base interactions energy: -1223.760 where: short stacking energy: -491.173 Base-Backbone interact. energy: 5.453 local terms energy: -543.733329 where: bonds (distance) C4'-P energy: -98.508 bonds (distance) P-C4' energy: -105.849 flat angles C4'-P-C4' energy: -119.359 flat angles P-C4'-P energy: -79.977 tors. eta vs tors. theta energy: -140.040 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1680.457436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.457436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.973551 (E_RNA) where: Base-Base interactions energy: -1191.567 where: short stacking energy: -488.802 Base-Backbone interact. energy: -5.017 local terms energy: -486.389405 where: bonds (distance) C4'-P energy: -78.820 bonds (distance) P-C4' energy: -103.126 flat angles C4'-P-C4' energy: -110.947 flat angles P-C4'-P energy: -64.193 tors. eta vs tors. theta energy: -129.303 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1663.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.398662 (E_RNA) where: Base-Base interactions energy: -1159.655 where: short stacking energy: -476.013 Base-Backbone interact. energy: -1.708 local terms energy: -506.036258 where: bonds (distance) C4'-P energy: -109.961 bonds (distance) P-C4' energy: -93.668 flat angles C4'-P-C4' energy: -116.441 flat angles P-C4'-P energy: -62.807 tors. eta vs tors. theta energy: -123.159 Dist. restrs. and SS energy: 3.641 (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: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2286.163346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.163346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.494361 (E_RNA) where: Base-Base interactions energy: -1590.066 where: short stacking energy: -686.840 Base-Backbone interact. energy: -2.586 local terms energy: -694.842158 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -127.803 flat angles C4'-P-C4' energy: -148.892 flat angles P-C4'-P energy: -93.446 tors. eta vs tors. theta energy: -210.578 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2241.200493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.200493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.391151 (E_RNA) where: Base-Base interactions energy: -1555.647 where: short stacking energy: -654.095 Base-Backbone interact. energy: -1.123 local terms energy: -687.621148 where: bonds (distance) C4'-P energy: -126.110 bonds (distance) P-C4' energy: -132.460 flat angles C4'-P-C4' energy: -145.546 flat angles P-C4'-P energy: -88.251 tors. eta vs tors. theta energy: -195.253 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2115.659903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.659903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.001120 (E_RNA) where: Base-Base interactions energy: -1461.841 where: short stacking energy: -604.259 Base-Backbone interact. energy: -1.736 local terms energy: -653.423798 where: bonds (distance) C4'-P energy: -117.047 bonds (distance) P-C4' energy: -111.686 flat angles C4'-P-C4' energy: -137.129 flat angles P-C4'-P energy: -100.736 tors. eta vs tors. theta energy: -186.826 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2098.658020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.658020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.429786 (E_RNA) where: Base-Base interactions energy: -1428.826 where: short stacking energy: -610.963 Base-Backbone interact. energy: -2.112 local terms energy: -669.491675 where: bonds (distance) C4'-P energy: -119.416 bonds (distance) P-C4' energy: -118.048 flat angles C4'-P-C4' energy: -139.129 flat angles P-C4'-P energy: -94.243 tors. eta vs tors. theta energy: -198.656 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1958.812699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.812699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.524234 (E_RNA) where: Base-Base interactions energy: -1351.202 where: short stacking energy: -541.932 Base-Backbone interact. energy: -4.955 local terms energy: -604.366804 where: bonds (distance) C4'-P energy: -118.311 bonds (distance) P-C4' energy: -116.939 flat angles C4'-P-C4' energy: -130.625 flat angles P-C4'-P energy: -69.477 tors. eta vs tors. theta energy: -169.016 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1934.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.527171 (E_RNA) where: Base-Base interactions energy: -1326.702 where: short stacking energy: -547.729 Base-Backbone interact. energy: -0.753 local terms energy: -609.072320 where: bonds (distance) C4'-P energy: -104.404 bonds (distance) P-C4' energy: -109.492 flat angles C4'-P-C4' energy: -143.152 flat angles P-C4'-P energy: -83.612 tors. eta vs tors. theta energy: -168.412 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1886.365485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.365485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.173899 (E_RNA) where: Base-Base interactions energy: -1323.796 where: short stacking energy: -532.036 Base-Backbone interact. energy: -4.970 local terms energy: -562.408170 where: bonds (distance) C4'-P energy: -95.440 bonds (distance) P-C4' energy: -89.051 flat angles C4'-P-C4' energy: -136.692 flat angles P-C4'-P energy: -80.321 tors. eta vs tors. theta energy: -160.904 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1758.109281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.109281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.991101 (E_RNA) where: Base-Base interactions energy: -1192.413 where: short stacking energy: -486.391 Base-Backbone interact. energy: -3.201 local terms energy: -566.376533 where: bonds (distance) C4'-P energy: -105.638 bonds (distance) P-C4' energy: -114.416 flat angles C4'-P-C4' energy: -126.250 flat angles P-C4'-P energy: -80.295 tors. eta vs tors. theta energy: -139.778 Dist. restrs. and SS energy: 3.882 (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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1643.560714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.560714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.289853 (E_RNA) where: Base-Base interactions energy: -1169.569 where: short stacking energy: -498.986 Base-Backbone interact. energy: -1.560 local terms energy: -484.161229 where: bonds (distance) C4'-P energy: -104.522 bonds (distance) P-C4' energy: -80.873 flat angles C4'-P-C4' energy: -118.581 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1638.247642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.247642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.523554 (E_RNA) where: Base-Base interactions energy: -1154.167 where: short stacking energy: -464.037 Base-Backbone interact. energy: 0.776 local terms energy: -488.132444 where: bonds (distance) C4'-P energy: -113.869 bonds (distance) P-C4' energy: -95.013 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2289.576364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.576364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.669883 (E_RNA) where: Base-Base interactions energy: -1594.164 where: short stacking energy: -670.364 Base-Backbone interact. energy: -3.552 local terms energy: -692.954254 where: bonds (distance) C4'-P energy: -116.503 bonds (distance) P-C4' energy: -119.987 flat angles C4'-P-C4' energy: -141.730 flat angles P-C4'-P energy: -96.714 tors. eta vs tors. theta energy: -218.021 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2205.355893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.355893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.468421 (E_RNA) where: Base-Base interactions energy: -1530.312 where: short stacking energy: -652.141 Base-Backbone interact. energy: -1.886 local terms energy: -675.270183 where: bonds (distance) C4'-P energy: -125.521 bonds (distance) P-C4' energy: -120.806 flat angles C4'-P-C4' energy: -148.350 flat angles P-C4'-P energy: -88.918 tors. eta vs tors. theta energy: -191.676 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2153.170683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.170683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.124002 (E_RNA) where: Base-Base interactions energy: -1491.602 where: short stacking energy: -618.759 Base-Backbone interact. energy: -2.981 local terms energy: -660.540554 where: bonds (distance) C4'-P energy: -119.924 bonds (distance) P-C4' energy: -128.944 flat angles C4'-P-C4' energy: -136.573 flat angles P-C4'-P energy: -84.985 tors. eta vs tors. theta energy: -190.115 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2099.976761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.976761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.200929 (E_RNA) where: Base-Base interactions energy: -1458.079 where: short stacking energy: -619.271 Base-Backbone interact. energy: -0.704 local terms energy: -642.418469 where: bonds (distance) C4'-P energy: -110.546 bonds (distance) P-C4' energy: -112.000 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -100.644 tors. eta vs tors. theta energy: -184.441 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2015.408139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.408139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.361462 (E_RNA) where: Base-Base interactions energy: -1379.432 where: short stacking energy: -584.470 Base-Backbone interact. energy: -0.603 local terms energy: -638.326602 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -130.936 flat angles C4'-P-C4' energy: -133.607 flat angles P-C4'-P energy: -85.905 tors. eta vs tors. theta energy: -173.998 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1933.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.330073 (E_RNA) where: Base-Base interactions energy: -1345.130 where: short stacking energy: -566.209 Base-Backbone interact. energy: 1.182 local terms energy: -591.382280 where: bonds (distance) C4'-P energy: -122.004 bonds (distance) P-C4' energy: -105.633 flat angles C4'-P-C4' energy: -135.770 flat angles P-C4'-P energy: -59.894 tors. eta vs tors. theta energy: -168.081 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1905.550928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.550928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.452759 (E_RNA) where: Base-Base interactions energy: -1325.030 where: short stacking energy: -560.843 Base-Backbone interact. energy: -3.108 local terms energy: -580.314669 where: bonds (distance) C4'-P energy: -107.889 bonds (distance) P-C4' energy: -99.507 flat angles C4'-P-C4' energy: -123.302 flat angles P-C4'-P energy: -83.359 tors. eta vs tors. theta energy: -166.258 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1746.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.974450 (E_RNA) where: Base-Base interactions energy: -1213.917 where: short stacking energy: -505.483 Base-Backbone interact. energy: -0.223 local terms energy: -535.834661 where: bonds (distance) C4'-P energy: -98.118 bonds (distance) P-C4' energy: -99.044 flat angles C4'-P-C4' energy: -109.323 flat angles P-C4'-P energy: -85.565 tors. eta vs tors. theta energy: -143.785 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1659.261615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.261615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.156042 (E_RNA) where: Base-Base interactions energy: -1137.136 where: short stacking energy: -463.705 Base-Backbone interact. energy: 0.904 local terms energy: -525.924316 where: bonds (distance) C4'-P energy: -88.919 bonds (distance) P-C4' energy: -105.298 flat angles C4'-P-C4' energy: -121.263 flat angles P-C4'-P energy: -92.692 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1646.086768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.086768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.540713 (E_RNA) where: Base-Base interactions energy: -1116.455 where: short stacking energy: -477.498 Base-Backbone interact. energy: -0.937 local terms energy: -534.148265 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -126.953 flat angles P-C4'-P energy: -68.296 tors. eta vs tors. theta energy: -133.824 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2316.969623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.969623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.452082 (E_RNA) where: Base-Base interactions energy: -1627.681 where: short stacking energy: -685.405 Base-Backbone interact. energy: -0.567 local terms energy: -690.203758 where: bonds (distance) C4'-P energy: -125.021 bonds (distance) P-C4' energy: -120.214 flat angles C4'-P-C4' energy: -144.792 flat angles P-C4'-P energy: -89.546 tors. eta vs tors. theta energy: -210.632 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2207.389571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.389571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.636112 (E_RNA) where: Base-Base interactions energy: -1525.296 where: short stacking energy: -628.608 Base-Backbone interact. energy: 1.693 local terms energy: -686.033231 where: bonds (distance) C4'-P energy: -132.260 bonds (distance) P-C4' energy: -123.445 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -87.720 tors. eta vs tors. theta energy: -199.622 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2138.784232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.784232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.606280 (E_RNA) where: Base-Base interactions energy: -1505.107 where: short stacking energy: -646.028 Base-Backbone interact. energy: -1.775 local terms energy: -633.724840 where: bonds (distance) C4'-P energy: -119.783 bonds (distance) P-C4' energy: -107.446 flat angles C4'-P-C4' energy: -125.587 flat angles P-C4'-P energy: -85.167 tors. eta vs tors. theta energy: -195.741 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2104.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.871302 (E_RNA) where: Base-Base interactions energy: -1458.708 where: short stacking energy: -625.229 Base-Backbone interact. energy: -2.453 local terms energy: -645.710551 where: bonds (distance) C4'-P energy: -112.910 bonds (distance) P-C4' energy: -114.485 flat angles C4'-P-C4' energy: -136.403 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -186.118 Dist. restrs. and SS energy: 2.188 (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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2018.389297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.389297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.274318 (E_RNA) where: Base-Base interactions energy: -1383.504 where: short stacking energy: -588.557 Base-Backbone interact. energy: -0.597 local terms energy: -636.173263 where: bonds (distance) C4'-P energy: -121.273 bonds (distance) P-C4' energy: -105.119 flat angles C4'-P-C4' energy: -140.976 flat angles P-C4'-P energy: -87.270 tors. eta vs tors. theta energy: -181.535 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1921.497083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.497083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.934844 (E_RNA) where: Base-Base interactions energy: -1336.958 where: short stacking energy: -561.427 Base-Backbone interact. energy: -2.370 local terms energy: -583.606357 where: bonds (distance) C4'-P energy: -95.075 bonds (distance) P-C4' energy: -106.691 flat angles C4'-P-C4' energy: -139.213 flat angles P-C4'-P energy: -84.551 tors. eta vs tors. theta energy: -158.076 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1930.673153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.673153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.593583 (E_RNA) where: Base-Base interactions energy: -1340.479 where: short stacking energy: -551.531 Base-Backbone interact. energy: -2.806 local terms energy: -589.308051 where: bonds (distance) C4'-P energy: -89.521 bonds (distance) P-C4' energy: -115.101 flat angles C4'-P-C4' energy: -126.275 flat angles P-C4'-P energy: -93.733 tors. eta vs tors. theta energy: -164.679 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1757.762736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.762736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.084739 (E_RNA) where: Base-Base interactions energy: -1211.277 where: short stacking energy: -484.190 Base-Backbone interact. energy: 1.070 local terms energy: -549.878035 where: bonds (distance) C4'-P energy: -89.809 bonds (distance) P-C4' energy: -121.739 flat angles C4'-P-C4' energy: -118.098 flat angles P-C4'-P energy: -79.894 tors. eta vs tors. theta energy: -140.338 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1695.801863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.801863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.969198 (E_RNA) where: Base-Base interactions energy: -1148.809 where: short stacking energy: -488.984 Base-Backbone interact. energy: -3.631 local terms energy: -547.529603 where: bonds (distance) C4'-P energy: -96.232 bonds (distance) P-C4' energy: -104.675 flat angles C4'-P-C4' energy: -130.400 flat angles P-C4'-P energy: -78.347 tors. eta vs tors. theta energy: -137.876 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1628.490842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.490842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.051847 (E_RNA) where: Base-Base interactions energy: -1166.751 where: short stacking energy: -475.397 Base-Backbone interact. energy: 3.576 local terms energy: -469.876627 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -94.429 flat angles C4'-P-C4' energy: -121.855 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 4.561 (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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2298.896532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.896532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.458780 (E_RNA) where: Base-Base interactions energy: -1601.634 where: short stacking energy: -666.575 Base-Backbone interact. energy: 9.401 local terms energy: -709.225819 where: bonds (distance) C4'-P energy: -124.679 bonds (distance) P-C4' energy: -135.823 flat angles C4'-P-C4' energy: -140.203 flat angles P-C4'-P energy: -100.268 tors. eta vs tors. theta energy: -208.253 Dist. restrs. and SS energy: 2.562 (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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2216.163892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.163892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.504704 (E_RNA) where: Base-Base interactions energy: -1548.699 where: short stacking energy: -650.694 Base-Backbone interact. energy: -5.396 local terms energy: -663.410006 where: bonds (distance) C4'-P energy: -130.129 bonds (distance) P-C4' energy: -102.181 flat angles C4'-P-C4' energy: -141.631 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -194.036 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2148.391800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.391800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.633944 (E_RNA) where: Base-Base interactions energy: -1501.200 where: short stacking energy: -656.076 Base-Backbone interact. energy: -1.486 local terms energy: -646.947434 where: bonds (distance) C4'-P energy: -107.673 bonds (distance) P-C4' energy: -125.047 flat angles C4'-P-C4' energy: -130.604 flat angles P-C4'-P energy: -93.593 tors. eta vs tors. theta energy: -190.031 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2081.223421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.223421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.726641 (E_RNA) where: Base-Base interactions energy: -1439.498 where: short stacking energy: -616.584 Base-Backbone interact. energy: -2.518 local terms energy: -640.710822 where: bonds (distance) C4'-P energy: -125.668 bonds (distance) P-C4' energy: -113.781 flat angles C4'-P-C4' energy: -128.115 flat angles P-C4'-P energy: -93.887 tors. eta vs tors. theta energy: -179.260 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2019.023335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.023335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.458693 (E_RNA) where: Base-Base interactions energy: -1397.683 where: short stacking energy: -594.480 Base-Backbone interact. energy: -2.931 local terms energy: -619.845514 where: bonds (distance) C4'-P energy: -117.219 bonds (distance) P-C4' energy: -103.449 flat angles C4'-P-C4' energy: -129.791 flat angles P-C4'-P energy: -97.027 tors. eta vs tors. theta energy: -172.360 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1937.720972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.720972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.279777 (E_RNA) where: Base-Base interactions energy: -1325.288 where: short stacking energy: -542.269 Base-Backbone interact. energy: 0.864 local terms energy: -615.855921 where: bonds (distance) C4'-P energy: -106.725 bonds (distance) P-C4' energy: -116.960 flat angles C4'-P-C4' energy: -137.509 flat angles P-C4'-P energy: -86.968 tors. eta vs tors. theta energy: -167.694 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1859.600838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.600838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.319240 (E_RNA) where: Base-Base interactions energy: -1314.407 where: short stacking energy: -552.483 Base-Backbone interact. energy: -2.233 local terms energy: -545.678300 where: bonds (distance) C4'-P energy: -100.821 bonds (distance) P-C4' energy: -101.081 flat angles C4'-P-C4' energy: -115.634 flat angles P-C4'-P energy: -75.933 tors. eta vs tors. theta energy: -152.209 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1768.787378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.787378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.037657 (E_RNA) where: Base-Base interactions energy: -1246.484 where: short stacking energy: -522.259 Base-Backbone interact. energy: -4.424 local terms energy: -520.129848 where: bonds (distance) C4'-P energy: -89.627 bonds (distance) P-C4' energy: -87.344 flat angles C4'-P-C4' energy: -123.592 flat angles P-C4'-P energy: -67.862 tors. eta vs tors. theta energy: -151.704 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1717.202352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.202352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.219541 (E_RNA) where: Base-Base interactions energy: -1214.023 where: short stacking energy: -502.785 Base-Backbone interact. energy: 1.645 local terms energy: -507.840958 where: bonds (distance) C4'-P energy: -91.441 bonds (distance) P-C4' energy: -89.293 flat angles C4'-P-C4' energy: -116.921 flat angles P-C4'-P energy: -66.344 tors. eta vs tors. theta energy: -143.843 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1631.493790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.493790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.351749 (E_RNA) where: Base-Base interactions energy: -1107.705 where: short stacking energy: -449.475 Base-Backbone interact. energy: -2.341 local terms energy: -530.305806 where: bonds (distance) C4'-P energy: -105.634 bonds (distance) P-C4' energy: -108.076 flat angles C4'-P-C4' energy: -109.360 flat angles P-C4'-P energy: -74.974 tors. eta vs tors. theta energy: -132.262 Dist. restrs. and SS energy: 8.858 (S_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: 153 Temperature: 0.900000 Total energy: -2320.982614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.982614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.760172 (E_RNA) where: Base-Base interactions energy: -1602.448 where: short stacking energy: -694.954 Base-Backbone interact. energy: -1.758 local terms energy: -718.554134 where: bonds (distance) C4'-P energy: -126.849 bonds (distance) P-C4' energy: -119.972 flat angles C4'-P-C4' energy: -145.782 flat angles P-C4'-P energy: -108.700 tors. eta vs tors. theta energy: -217.252 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2225.750026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.750026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.191897 (E_RNA) where: Base-Base interactions energy: -1551.168 where: short stacking energy: -651.645 Base-Backbone interact. energy: -0.536 local terms energy: -675.487302 where: bonds (distance) C4'-P energy: -108.733 bonds (distance) P-C4' energy: -134.215 flat angles C4'-P-C4' energy: -142.139 flat angles P-C4'-P energy: -96.575 tors. eta vs tors. theta energy: -193.826 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2101.359331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.359331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.509682 (E_RNA) where: Base-Base interactions energy: -1458.456 where: short stacking energy: -585.201 Base-Backbone interact. energy: -2.009 local terms energy: -642.044901 where: bonds (distance) C4'-P energy: -118.504 bonds (distance) P-C4' energy: -125.024 flat angles C4'-P-C4' energy: -133.451 flat angles P-C4'-P energy: -85.808 tors. eta vs tors. theta energy: -179.259 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2093.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.919255 (E_RNA) where: Base-Base interactions energy: -1457.080 where: short stacking energy: -609.729 Base-Backbone interact. energy: -1.236 local terms energy: -636.602880 where: bonds (distance) C4'-P energy: -127.308 bonds (distance) P-C4' energy: -109.147 flat angles C4'-P-C4' energy: -135.931 flat angles P-C4'-P energy: -82.799 tors. eta vs tors. theta energy: -181.417 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2015.066246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.066246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.130914 (E_RNA) where: Base-Base interactions energy: -1381.142 where: short stacking energy: -576.775 Base-Backbone interact. energy: -1.888 local terms energy: -635.100671 where: bonds (distance) C4'-P energy: -117.062 bonds (distance) P-C4' energy: -115.432 flat angles C4'-P-C4' energy: -140.723 flat angles P-C4'-P energy: -93.339 tors. eta vs tors. theta energy: -168.545 Dist. restrs. and SS energy: 3.065 (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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1894.350153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.350153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.083968 (E_RNA) where: Base-Base interactions energy: -1311.931 where: short stacking energy: -559.136 Base-Backbone interact. energy: 0.414 local terms energy: -586.567029 where: bonds (distance) C4'-P energy: -120.364 bonds (distance) P-C4' energy: -101.688 flat angles C4'-P-C4' energy: -123.248 flat angles P-C4'-P energy: -85.419 tors. eta vs tors. theta energy: -155.848 Dist. restrs. and SS energy: 3.734 (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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1854.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.101398 (E_RNA) where: Base-Base interactions energy: -1304.329 where: short stacking energy: -551.116 Base-Backbone interact. energy: 0.496 local terms energy: -554.267771 where: bonds (distance) C4'-P energy: -96.790 bonds (distance) P-C4' energy: -104.981 flat angles C4'-P-C4' energy: -118.750 flat angles P-C4'-P energy: -77.798 tors. eta vs tors. theta energy: -155.949 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1770.433149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.433149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.365013 (E_RNA) where: Base-Base interactions energy: -1243.755 where: short stacking energy: -494.031 Base-Backbone interact. energy: 3.022 local terms energy: -533.632641 where: bonds (distance) C4'-P energy: -110.443 bonds (distance) P-C4' energy: -87.822 flat angles C4'-P-C4' energy: -107.341 flat angles P-C4'-P energy: -78.816 tors. eta vs tors. theta energy: -149.210 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1697.939808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.939808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.311039 (E_RNA) where: Base-Base interactions energy: -1193.603 where: short stacking energy: -503.889 Base-Backbone interact. energy: 1.013 local terms energy: -508.720854 where: bonds (distance) C4'-P energy: -91.151 bonds (distance) P-C4' energy: -110.439 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -132.636 Dist. restrs. and SS energy: 3.371 (S_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: 153 Temperature: 1.350000 Total energy: -1628.414478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.414478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.093352 (E_RNA) where: Base-Base interactions energy: -1106.005 where: short stacking energy: -440.370 Base-Backbone interact. energy: -2.723 local terms energy: -523.364446 where: bonds (distance) C4'-P energy: -107.943 bonds (distance) P-C4' energy: -103.506 flat angles C4'-P-C4' energy: -115.054 flat angles P-C4'-P energy: -68.424 tors. eta vs tors. theta energy: -128.439 Dist. restrs. and SS energy: 3.679 (S_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: 154 Temperature: 0.900000 Total energy: -2310.656276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.656276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.991969 (E_RNA) where: Base-Base interactions energy: -1593.963 where: short stacking energy: -679.577 Base-Backbone interact. energy: -2.820 local terms energy: -715.208835 where: bonds (distance) C4'-P energy: -124.326 bonds (distance) P-C4' energy: -131.483 flat angles C4'-P-C4' energy: -155.063 flat angles P-C4'-P energy: -89.953 tors. eta vs tors. theta energy: -214.383 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2239.942118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.942118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.531001 (E_RNA) where: Base-Base interactions energy: -1544.348 where: short stacking energy: -653.717 Base-Backbone interact. energy: -2.559 local terms energy: -694.624488 where: bonds (distance) C4'-P energy: -126.018 bonds (distance) P-C4' energy: -131.762 flat angles C4'-P-C4' energy: -146.324 flat angles P-C4'-P energy: -90.812 tors. eta vs tors. theta energy: -199.708 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: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2098.281193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.281193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.445931 (E_RNA) where: Base-Base interactions energy: -1450.573 where: short stacking energy: -588.028 Base-Backbone interact. energy: -0.251 local terms energy: -648.621937 where: bonds (distance) C4'-P energy: -114.663 bonds (distance) P-C4' energy: -127.270 flat angles C4'-P-C4' energy: -135.138 flat angles P-C4'-P energy: -95.845 tors. eta vs tors. theta energy: -175.706 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2099.793463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.793463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.265652 (E_RNA) where: Base-Base interactions energy: -1461.489 where: short stacking energy: -597.581 Base-Backbone interact. energy: -4.343 local terms energy: -635.434062 where: bonds (distance) C4'-P energy: -106.982 bonds (distance) P-C4' energy: -117.255 flat angles C4'-P-C4' energy: -130.888 flat angles P-C4'-P energy: -96.705 tors. eta vs tors. theta energy: -183.604 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2034.224732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.224732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.707123 (E_RNA) where: Base-Base interactions energy: -1429.105 where: short stacking energy: -607.026 Base-Backbone interact. energy: -2.331 local terms energy: -605.271126 where: bonds (distance) C4'-P energy: -114.044 bonds (distance) P-C4' energy: -98.568 flat angles C4'-P-C4' energy: -129.112 flat angles P-C4'-P energy: -80.372 tors. eta vs tors. theta energy: -183.175 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1914.566830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.566830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.456854 (E_RNA) where: Base-Base interactions energy: -1344.427 where: short stacking energy: -579.767 Base-Backbone interact. energy: -1.232 local terms energy: -571.798592 where: bonds (distance) C4'-P energy: -98.242 bonds (distance) P-C4' energy: -110.324 flat angles C4'-P-C4' energy: -120.139 flat angles P-C4'-P energy: -77.371 tors. eta vs tors. theta energy: -165.723 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1882.955104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.955104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.090520 (E_RNA) where: Base-Base interactions energy: -1302.524 where: short stacking energy: -536.905 Base-Backbone interact. energy: -0.342 local terms energy: -583.223611 where: bonds (distance) C4'-P energy: -93.860 bonds (distance) P-C4' energy: -124.557 flat angles C4'-P-C4' energy: -120.424 flat angles P-C4'-P energy: -70.383 tors. eta vs tors. theta energy: -173.999 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1770.569850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.466274 (E_RNA) where: Base-Base interactions energy: -1225.043 where: short stacking energy: -513.999 Base-Backbone interact. energy: 1.008 local terms energy: -549.431295 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -108.504 flat angles C4'-P-C4' energy: -119.221 flat angles P-C4'-P energy: -70.726 tors. eta vs tors. theta energy: -142.597 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1646.441512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.441512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.829868 (E_RNA) where: Base-Base interactions energy: -1142.675 where: short stacking energy: -477.768 Base-Backbone interact. energy: -3.456 local terms energy: -504.698955 where: bonds (distance) C4'-P energy: -107.169 bonds (distance) P-C4' energy: -99.775 flat angles C4'-P-C4' energy: -112.329 flat angles P-C4'-P energy: -61.647 tors. eta vs tors. theta energy: -123.779 Dist. restrs. and SS energy: 4.388 (S_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: 154 Temperature: 1.350000 Total energy: -1651.406951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.406951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.106082 (E_RNA) where: Base-Base interactions energy: -1164.998 where: short stacking energy: -482.551 Base-Backbone interact. energy: 0.479 local terms energy: -489.587132 where: bonds (distance) C4'-P energy: -89.808 bonds (distance) P-C4' energy: -101.568 flat angles C4'-P-C4' energy: -103.671 flat angles P-C4'-P energy: -61.256 tors. eta vs tors. theta energy: -133.284 Dist. restrs. and SS energy: 2.699 (S_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: 155 Temperature: 0.900000 Total energy: -2307.056128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.056128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.647542 (E_RNA) where: Base-Base interactions energy: -1607.187 where: short stacking energy: -683.016 Base-Backbone interact. energy: -4.149 local terms energy: -697.311553 where: bonds (distance) C4'-P energy: -126.410 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -138.296 flat angles P-C4'-P energy: -106.328 tors. eta vs tors. theta energy: -208.934 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2233.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.332357 (E_RNA) where: Base-Base interactions energy: -1544.313 where: short stacking energy: -646.337 Base-Backbone interact. energy: -4.410 local terms energy: -686.609343 where: bonds (distance) C4'-P energy: -128.687 bonds (distance) P-C4' energy: -118.911 flat angles C4'-P-C4' energy: -144.424 flat angles P-C4'-P energy: -98.708 tors. eta vs tors. theta energy: -195.879 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2194.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.909490 (E_RNA) where: Base-Base interactions energy: -1508.405 where: short stacking energy: -638.076 Base-Backbone interact. energy: -1.774 local terms energy: -685.730609 where: bonds (distance) C4'-P energy: -118.556 bonds (distance) P-C4' energy: -134.377 flat angles C4'-P-C4' energy: -146.717 flat angles P-C4'-P energy: -95.104 tors. eta vs tors. theta energy: -190.977 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2104.144061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.144061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.779116 (E_RNA) where: Base-Base interactions energy: -1448.231 where: short stacking energy: -628.520 Base-Backbone interact. energy: -3.797 local terms energy: -654.750870 where: bonds (distance) C4'-P energy: -108.111 bonds (distance) P-C4' energy: -108.415 flat angles C4'-P-C4' energy: -136.277 flat angles P-C4'-P energy: -104.475 tors. eta vs tors. theta energy: -197.473 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2017.183300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.183300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.594479 (E_RNA) where: Base-Base interactions energy: -1428.124 where: short stacking energy: -594.525 Base-Backbone interact. energy: -1.687 local terms energy: -588.782961 where: bonds (distance) C4'-P energy: -109.165 bonds (distance) P-C4' energy: -101.332 flat angles C4'-P-C4' energy: -120.472 flat angles P-C4'-P energy: -81.180 tors. eta vs tors. theta energy: -176.633 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1945.837698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.837698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.693038 (E_RNA) where: Base-Base interactions energy: -1369.602 where: short stacking energy: -576.608 Base-Backbone interact. energy: -1.136 local terms energy: -576.954871 where: bonds (distance) C4'-P energy: -107.899 bonds (distance) P-C4' energy: -106.129 flat angles C4'-P-C4' energy: -119.228 flat angles P-C4'-P energy: -73.052 tors. eta vs tors. theta energy: -170.646 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1801.627965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.627965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.981937 (E_RNA) where: Base-Base interactions energy: -1231.993 where: short stacking energy: -506.008 Base-Backbone interact. energy: -1.419 local terms energy: -570.569394 where: bonds (distance) C4'-P energy: -103.731 bonds (distance) P-C4' energy: -117.401 flat angles C4'-P-C4' energy: -131.652 flat angles P-C4'-P energy: -80.608 tors. eta vs tors. theta energy: -137.177 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1772.368376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.135313 (E_RNA) where: Base-Base interactions energy: -1223.547 where: short stacking energy: -507.928 Base-Backbone interact. energy: -3.866 local terms energy: -547.721861 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -96.307 flat angles C4'-P-C4' energy: -122.592 flat angles P-C4'-P energy: -83.384 tors. eta vs tors. theta energy: -135.420 Dist. restrs. and SS energy: 2.767 (S_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: 155 Temperature: 1.300000 Total energy: -1658.892806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.892806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.032134 (E_RNA) where: Base-Base interactions energy: -1153.505 where: short stacking energy: -485.137 Base-Backbone interact. energy: -5.922 local terms energy: -501.605120 where: bonds (distance) C4'-P energy: -119.373 bonds (distance) P-C4' energy: -87.051 flat angles C4'-P-C4' energy: -124.542 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -136.986 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1651.397742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.397742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.452577 (E_RNA) where: Base-Base interactions energy: -1171.432 where: short stacking energy: -489.743 Base-Backbone interact. energy: 2.719 local terms energy: -485.739515 where: bonds (distance) C4'-P energy: -84.006 bonds (distance) P-C4' energy: -112.483 flat angles C4'-P-C4' energy: -100.096 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -133.023 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2312.652040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.652040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.735697 (E_RNA) where: Base-Base interactions energy: -1598.616 where: short stacking energy: -670.411 Base-Backbone interact. energy: -3.920 local terms energy: -711.200036 where: bonds (distance) C4'-P energy: -130.597 bonds (distance) P-C4' energy: -131.295 flat angles C4'-P-C4' energy: -135.530 flat angles P-C4'-P energy: -103.341 tors. eta vs tors. theta energy: -210.437 Dist. restrs. and SS energy: 1.084 (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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2257.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.165350 (E_RNA) where: Base-Base interactions energy: -1585.954 where: short stacking energy: -651.306 Base-Backbone interact. energy: 1.336 local terms energy: -674.547861 where: bonds (distance) C4'-P energy: -121.625 bonds (distance) P-C4' energy: -126.511 flat angles C4'-P-C4' energy: -135.244 flat angles P-C4'-P energy: -90.134 tors. eta vs tors. theta energy: -201.034 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2157.847729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.847729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.954538 (E_RNA) where: Base-Base interactions energy: -1482.597 where: short stacking energy: -627.083 Base-Backbone interact. energy: -3.823 local terms energy: -673.535055 where: bonds (distance) C4'-P energy: -110.147 bonds (distance) P-C4' energy: -118.689 flat angles C4'-P-C4' energy: -154.032 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -193.206 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2091.590567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.590567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.270146 (E_RNA) where: Base-Base interactions energy: -1439.266 where: short stacking energy: -626.414 Base-Backbone interact. energy: -3.269 local terms energy: -650.735175 where: bonds (distance) C4'-P energy: -118.436 bonds (distance) P-C4' energy: -101.956 flat angles C4'-P-C4' energy: -153.576 flat angles P-C4'-P energy: -83.859 tors. eta vs tors. theta energy: -192.908 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2008.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.501397 (E_RNA) where: Base-Base interactions energy: -1378.827 where: short stacking energy: -583.725 Base-Backbone interact. energy: -0.809 local terms energy: -630.865292 where: bonds (distance) C4'-P energy: -106.418 bonds (distance) P-C4' energy: -116.341 flat angles C4'-P-C4' energy: -142.324 flat angles P-C4'-P energy: -82.120 tors. eta vs tors. theta energy: -183.662 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1960.251639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.251639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.848079 (E_RNA) where: Base-Base interactions energy: -1362.197 where: short stacking energy: -566.794 Base-Backbone interact. energy: -2.174 local terms energy: -597.476756 where: bonds (distance) C4'-P energy: -93.129 bonds (distance) P-C4' energy: -110.652 flat angles C4'-P-C4' energy: -130.995 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -173.777 Dist. restrs. and SS energy: 1.596 (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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1816.267937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.267937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.263259 (E_RNA) where: Base-Base interactions energy: -1242.895 where: short stacking energy: -527.209 Base-Backbone interact. energy: 3.300 local terms energy: -579.667678 where: bonds (distance) C4'-P energy: -105.740 bonds (distance) P-C4' energy: -110.451 flat angles C4'-P-C4' energy: -136.659 flat angles P-C4'-P energy: -79.304 tors. eta vs tors. theta energy: -147.513 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1803.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.500254 (E_RNA) where: Base-Base interactions energy: -1266.063 where: short stacking energy: -523.656 Base-Backbone interact. energy: -0.024 local terms energy: -538.413540 where: bonds (distance) C4'-P energy: -116.377 bonds (distance) P-C4' energy: -93.526 flat angles C4'-P-C4' energy: -117.105 flat angles P-C4'-P energy: -68.524 tors. eta vs tors. theta energy: -142.881 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1705.160535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.160535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.896787 (E_RNA) where: Base-Base interactions energy: -1177.458 where: short stacking energy: -495.040 Base-Backbone interact. energy: -2.282 local terms energy: -531.156762 where: bonds (distance) C4'-P energy: -91.833 bonds (distance) P-C4' energy: -111.507 flat angles C4'-P-C4' energy: -127.482 flat angles P-C4'-P energy: -64.518 tors. eta vs tors. theta energy: -135.817 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1673.370860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.370860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.082454 (E_RNA) where: Base-Base interactions energy: -1171.687 where: short stacking energy: -469.287 Base-Backbone interact. energy: -2.141 local terms energy: -502.254744 where: bonds (distance) C4'-P energy: -99.240 bonds (distance) P-C4' energy: -97.254 flat angles C4'-P-C4' energy: -118.654 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -133.209 Dist. restrs. and SS energy: 2.712 (S_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: 157 Temperature: 0.900000 Total energy: -2300.486876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.486876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.900006 (E_RNA) where: Base-Base interactions energy: -1603.847 where: short stacking energy: -675.502 Base-Backbone interact. energy: -0.749 local terms energy: -698.304414 where: bonds (distance) C4'-P energy: -120.461 bonds (distance) P-C4' energy: -117.372 flat angles C4'-P-C4' energy: -146.619 flat angles P-C4'-P energy: -105.272 tors. eta vs tors. theta energy: -208.580 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2261.490304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.490304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.562333 (E_RNA) where: Base-Base interactions energy: -1578.581 where: short stacking energy: -669.644 Base-Backbone interact. energy: -2.038 local terms energy: -681.943310 where: bonds (distance) C4'-P energy: -115.874 bonds (distance) P-C4' energy: -125.870 flat angles C4'-P-C4' energy: -141.554 flat angles P-C4'-P energy: -102.373 tors. eta vs tors. theta energy: -196.272 Dist. restrs. and SS energy: 1.072 (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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2154.537686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.537686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.247939 (E_RNA) where: Base-Base interactions energy: -1478.850 where: short stacking energy: -637.384 Base-Backbone interact. energy: -2.825 local terms energy: -674.572881 where: bonds (distance) C4'-P energy: -114.904 bonds (distance) P-C4' energy: -119.677 flat angles C4'-P-C4' energy: -140.901 flat angles P-C4'-P energy: -98.763 tors. eta vs tors. theta energy: -200.328 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2083.040436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.040436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.306883 (E_RNA) where: Base-Base interactions energy: -1449.293 where: short stacking energy: -595.720 Base-Backbone interact. energy: -1.031 local terms energy: -635.982967 where: bonds (distance) C4'-P energy: -117.922 bonds (distance) P-C4' energy: -118.562 flat angles C4'-P-C4' energy: -134.241 flat angles P-C4'-P energy: -91.540 tors. eta vs tors. theta energy: -173.718 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2030.842409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.842409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.854126 (E_RNA) where: Base-Base interactions energy: -1394.580 where: short stacking energy: -606.618 Base-Backbone interact. energy: -1.823 local terms energy: -636.451183 where: bonds (distance) C4'-P energy: -112.352 bonds (distance) P-C4' energy: -109.150 flat angles C4'-P-C4' energy: -130.268 flat angles P-C4'-P energy: -98.334 tors. eta vs tors. theta energy: -186.347 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1940.895936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.895936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.547184 (E_RNA) where: Base-Base interactions energy: -1372.964 where: short stacking energy: -572.747 Base-Backbone interact. energy: -2.605 local terms energy: -567.978283 where: bonds (distance) C4'-P energy: -101.529 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -123.114 flat angles P-C4'-P energy: -82.890 tors. eta vs tors. theta energy: -180.351 Dist. restrs. and SS energy: 2.651 (S_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: 157 Temperature: 1.200000 Total energy: -1818.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.275048 (E_RNA) where: Base-Base interactions energy: -1243.132 where: short stacking energy: -527.714 Base-Backbone interact. energy: -2.855 local terms energy: -575.288216 where: bonds (distance) C4'-P energy: -107.403 bonds (distance) P-C4' energy: -99.169 flat angles C4'-P-C4' energy: -130.935 flat angles P-C4'-P energy: -83.316 tors. eta vs tors. theta energy: -154.465 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1793.572474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.949430 (E_RNA) where: Base-Base interactions energy: -1247.065 where: short stacking energy: -508.319 Base-Backbone interact. energy: -3.481 local terms energy: -544.403291 where: bonds (distance) C4'-P energy: -90.778 bonds (distance) P-C4' energy: -119.634 flat angles C4'-P-C4' energy: -114.877 flat angles P-C4'-P energy: -65.073 tors. eta vs tors. theta energy: -154.041 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1656.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.778687 (E_RNA) where: Base-Base interactions energy: -1179.138 where: short stacking energy: -478.373 Base-Backbone interact. energy: 2.389 local terms energy: -485.029207 where: bonds (distance) C4'-P energy: -102.384 bonds (distance) P-C4' energy: -90.350 flat angles C4'-P-C4' energy: -98.711 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -132.406 Dist. restrs. and SS energy: 5.255 (S_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: 157 Temperature: 1.350000 Total energy: -1651.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.021992 (E_RNA) where: Base-Base interactions energy: -1140.528 where: short stacking energy: -478.669 Base-Backbone interact. energy: -2.033 local terms energy: -513.460985 where: bonds (distance) C4'-P energy: -96.688 bonds (distance) P-C4' energy: -91.099 flat angles C4'-P-C4' energy: -118.110 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -140.520 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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2309.037033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.037033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.314515 (E_RNA) where: Base-Base interactions energy: -1615.177 where: short stacking energy: -658.132 Base-Backbone interact. energy: -2.615 local terms energy: -693.523153 where: bonds (distance) C4'-P energy: -119.922 bonds (distance) P-C4' energy: -115.651 flat angles C4'-P-C4' energy: -145.710 flat angles P-C4'-P energy: -99.231 tors. eta vs tors. theta energy: -213.010 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2248.548565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.548565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.230402 (E_RNA) where: Base-Base interactions energy: -1566.685 where: short stacking energy: -676.369 Base-Backbone interact. energy: -3.229 local terms energy: -680.315825 where: bonds (distance) C4'-P energy: -129.633 bonds (distance) P-C4' energy: -111.548 flat angles C4'-P-C4' energy: -134.888 flat angles P-C4'-P energy: -100.777 tors. eta vs tors. theta energy: -203.470 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2144.723731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.723731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.670469 (E_RNA) where: Base-Base interactions energy: -1489.451 where: short stacking energy: -589.144 Base-Backbone interact. energy: -2.913 local terms energy: -654.305876 where: bonds (distance) C4'-P energy: -119.496 bonds (distance) P-C4' energy: -129.526 flat angles C4'-P-C4' energy: -140.130 flat angles P-C4'-P energy: -85.887 tors. eta vs tors. theta energy: -179.267 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2100.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.610313 (E_RNA) where: Base-Base interactions energy: -1456.282 where: short stacking energy: -633.897 Base-Backbone interact. energy: -0.488 local terms energy: -644.840591 where: bonds (distance) C4'-P energy: -97.168 bonds (distance) P-C4' energy: -110.269 flat angles C4'-P-C4' energy: -141.089 flat angles P-C4'-P energy: -103.840 tors. eta vs tors. theta energy: -192.475 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2036.890086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.890086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.656039 (E_RNA) where: Base-Base interactions energy: -1400.684 where: short stacking energy: -610.534 Base-Backbone interact. energy: -4.134 local terms energy: -634.838003 where: bonds (distance) C4'-P energy: -113.865 bonds (distance) P-C4' energy: -110.356 flat angles C4'-P-C4' energy: -133.979 flat angles P-C4'-P energy: -89.598 tors. eta vs tors. theta energy: -187.040 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1943.140700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.917757 (E_RNA) where: Base-Base interactions energy: -1336.036 where: short stacking energy: -544.787 Base-Backbone interact. energy: -1.511 local terms energy: -607.370878 where: bonds (distance) C4'-P energy: -93.305 bonds (distance) P-C4' energy: -119.820 flat angles C4'-P-C4' energy: -143.062 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -176.921 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1787.534938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.534938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.297267 (E_RNA) where: Base-Base interactions energy: -1230.673 where: short stacking energy: -520.037 Base-Backbone interact. energy: -2.420 local terms energy: -557.203539 where: bonds (distance) C4'-P energy: -96.067 bonds (distance) P-C4' energy: -110.425 flat angles C4'-P-C4' energy: -117.544 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -144.367 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1792.014666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.014666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.691263 (E_RNA) where: Base-Base interactions energy: -1268.262 where: short stacking energy: -513.178 Base-Backbone interact. energy: -3.029 local terms energy: -524.400373 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -89.325 flat angles C4'-P-C4' energy: -106.008 flat angles P-C4'-P energy: -83.523 tors. eta vs tors. theta energy: -133.793 Dist. restrs. and SS energy: 3.677 (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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1707.135139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.135139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.938010 (E_RNA) where: Base-Base interactions energy: -1168.013 where: short stacking energy: -481.193 Base-Backbone interact. energy: -4.679 local terms energy: -538.245435 where: bonds (distance) C4'-P energy: -90.011 bonds (distance) P-C4' energy: -122.650 flat angles C4'-P-C4' energy: -120.095 flat angles P-C4'-P energy: -70.087 tors. eta vs tors. theta energy: -135.402 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1597.248345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.248345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.870618 (E_RNA) where: Base-Base interactions energy: -1116.566 where: short stacking energy: -477.486 Base-Backbone interact. energy: 0.181 local terms energy: -486.486267 where: bonds (distance) C4'-P energy: -122.446 bonds (distance) P-C4' energy: -73.823 flat angles C4'-P-C4' energy: -98.819 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: -124.257 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2297.947927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.947927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.415815 (E_RNA) where: Base-Base interactions energy: -1619.976 where: short stacking energy: -671.719 Base-Backbone interact. energy: -3.172 local terms energy: -676.267650 where: bonds (distance) C4'-P energy: -124.551 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -137.971 flat angles P-C4'-P energy: -83.155 tors. eta vs tors. theta energy: -201.719 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2269.622996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.622996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.777288 (E_RNA) where: Base-Base interactions energy: -1576.754 where: short stacking energy: -657.764 Base-Backbone interact. energy: -1.096 local terms energy: -692.927114 where: bonds (distance) C4'-P energy: -127.587 bonds (distance) P-C4' energy: -131.620 flat angles C4'-P-C4' energy: -137.341 flat angles P-C4'-P energy: -105.848 tors. eta vs tors. theta energy: -190.531 Dist. restrs. and SS energy: 1.154 (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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2147.857867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.857867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.493307 (E_RNA) where: Base-Base interactions energy: -1478.420 where: short stacking energy: -596.510 Base-Backbone interact. energy: -1.612 local terms energy: -668.461037 where: bonds (distance) C4'-P energy: -117.944 bonds (distance) P-C4' energy: -121.173 flat angles C4'-P-C4' energy: -145.282 flat angles P-C4'-P energy: -100.114 tors. eta vs tors. theta energy: -183.948 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2104.445292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.445292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.542910 (E_RNA) where: Base-Base interactions energy: -1471.867 where: short stacking energy: -621.226 Base-Backbone interact. energy: -1.630 local terms energy: -633.045187 where: bonds (distance) C4'-P energy: -108.019 bonds (distance) P-C4' energy: -115.820 flat angles C4'-P-C4' energy: -129.673 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -183.281 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2047.188470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.188470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.780645 (E_RNA) where: Base-Base interactions energy: -1447.654 where: short stacking energy: -615.231 Base-Backbone interact. energy: 0.161 local terms energy: -601.287420 where: bonds (distance) C4'-P energy: -107.253 bonds (distance) P-C4' energy: -104.188 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -187.436 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1974.255217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.255217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.893037 (E_RNA) where: Base-Base interactions energy: -1366.911 where: short stacking energy: -567.792 Base-Backbone interact. energy: -3.241 local terms energy: -606.741264 where: bonds (distance) C4'-P energy: -110.201 bonds (distance) P-C4' energy: -112.384 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -89.704 tors. eta vs tors. theta energy: -164.460 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1806.038407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.038407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.310308 (E_RNA) where: Base-Base interactions energy: -1248.908 where: short stacking energy: -506.764 Base-Backbone interact. energy: -3.517 local terms energy: -554.886049 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -108.440 flat angles C4'-P-C4' energy: -134.095 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -140.805 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1783.828194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.828194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.381688 (E_RNA) where: Base-Base interactions energy: -1242.039 where: short stacking energy: -515.633 Base-Backbone interact. energy: 0.197 local terms energy: -544.540436 where: bonds (distance) C4'-P energy: -94.166 bonds (distance) P-C4' energy: -109.105 flat angles C4'-P-C4' energy: -123.666 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -154.364 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1701.356012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.356012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.812731 (E_RNA) where: Base-Base interactions energy: -1187.822 where: short stacking energy: -497.528 Base-Backbone interact. energy: -0.241 local terms energy: -515.749961 where: bonds (distance) C4'-P energy: -108.168 bonds (distance) P-C4' energy: -88.859 flat angles C4'-P-C4' energy: -118.545 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -141.140 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1637.321988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.321988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.085209 (E_RNA) where: Base-Base interactions energy: -1151.563 where: short stacking energy: -466.719 Base-Backbone interact. energy: -0.136 local terms energy: -489.385689 where: bonds (distance) C4'-P energy: -114.614 bonds (distance) P-C4' energy: -89.609 flat angles C4'-P-C4' energy: -87.625 flat angles P-C4'-P energy: -65.695 tors. eta vs tors. theta energy: -131.844 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2290.852873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.852873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.974337 (E_RNA) where: Base-Base interactions energy: -1589.461 where: short stacking energy: -656.495 Base-Backbone interact. energy: -3.321 local terms energy: -699.192369 where: bonds (distance) C4'-P energy: -112.286 bonds (distance) P-C4' energy: -134.084 flat angles C4'-P-C4' energy: -151.486 flat angles P-C4'-P energy: -96.521 tors. eta vs tors. theta energy: -204.815 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. 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: -2241.733393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.733393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.482860 (E_RNA) where: Base-Base interactions energy: -1560.004 where: short stacking energy: -647.478 Base-Backbone interact. energy: -4.249 local terms energy: -679.229618 where: bonds (distance) C4'-P energy: -110.364 bonds (distance) P-C4' energy: -134.346 flat angles C4'-P-C4' energy: -145.419 flat angles P-C4'-P energy: -88.364 tors. eta vs tors. theta energy: -200.737 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2139.299402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.299402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.468099 (E_RNA) where: Base-Base interactions energy: -1475.801 where: short stacking energy: -628.713 Base-Backbone interact. energy: -1.600 local terms energy: -663.067923 where: bonds (distance) C4'-P energy: -116.340 bonds (distance) P-C4' energy: -131.206 flat angles C4'-P-C4' energy: -138.840 flat angles P-C4'-P energy: -95.340 tors. eta vs tors. theta energy: -181.342 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2108.945815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.223901 (E_RNA) where: Base-Base interactions energy: -1454.551 where: short stacking energy: -626.526 Base-Backbone interact. energy: -2.615 local terms energy: -654.058007 where: bonds (distance) C4'-P energy: -121.735 bonds (distance) P-C4' energy: -130.993 flat angles C4'-P-C4' energy: -136.181 flat angles P-C4'-P energy: -72.725 tors. eta vs tors. theta energy: -192.424 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2030.377513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.377513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.123175 (E_RNA) where: Base-Base interactions energy: -1413.489 where: short stacking energy: -607.090 Base-Backbone interact. energy: -1.437 local terms energy: -617.197462 where: bonds (distance) C4'-P energy: -103.752 bonds (distance) P-C4' energy: -100.350 flat angles C4'-P-C4' energy: -135.300 flat angles P-C4'-P energy: -89.183 tors. eta vs tors. theta energy: -188.613 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1932.908699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.908699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.363335 (E_RNA) where: Base-Base interactions energy: -1350.351 where: short stacking energy: -571.882 Base-Backbone interact. energy: 4.361 local terms energy: -589.373775 where: bonds (distance) C4'-P energy: -105.796 bonds (distance) P-C4' energy: -114.857 flat angles C4'-P-C4' energy: -129.974 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -169.467 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1814.670170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.670170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.649871 (E_RNA) where: Base-Base interactions energy: -1256.887 where: short stacking energy: -512.977 Base-Backbone interact. energy: 0.012 local terms energy: -559.775762 where: bonds (distance) C4'-P energy: -96.483 bonds (distance) P-C4' energy: -109.412 flat angles C4'-P-C4' energy: -125.410 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -146.189 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1769.838275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.838275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.739413 (E_RNA) where: Base-Base interactions energy: -1229.265 where: short stacking energy: -511.415 Base-Backbone interact. energy: -4.288 local terms energy: -539.186598 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -87.189 flat angles C4'-P-C4' energy: -115.114 flat angles P-C4'-P energy: -85.872 tors. eta vs tors. theta energy: -155.684 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1688.841663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.841663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.416455 (E_RNA) where: Base-Base interactions energy: -1164.931 where: short stacking energy: -496.995 Base-Backbone interact. energy: 5.222 local terms energy: -532.706689 where: bonds (distance) C4'-P energy: -102.263 bonds (distance) P-C4' energy: -101.447 flat angles C4'-P-C4' energy: -119.954 flat angles P-C4'-P energy: -74.914 tors. eta vs tors. theta energy: -134.129 Dist. restrs. and SS energy: 3.575 (S_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: 160 Temperature: 1.350000 Total energy: -1594.247840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.247840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.925494 (E_RNA) where: Base-Base interactions energy: -1112.419 where: short stacking energy: -460.592 Base-Backbone interact. energy: -0.745 local terms energy: -486.761618 where: bonds (distance) C4'-P energy: -97.468 bonds (distance) P-C4' energy: -92.561 flat angles C4'-P-C4' energy: -101.748 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -121.799 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. 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: -2300.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.689313 (E_RNA) where: Base-Base interactions energy: -1601.374 where: short stacking energy: -679.906 Base-Backbone interact. energy: -2.732 local terms energy: -697.583168 where: bonds (distance) C4'-P energy: -127.723 bonds (distance) P-C4' energy: -128.871 flat angles C4'-P-C4' energy: -141.200 flat angles P-C4'-P energy: -100.391 tors. eta vs tors. theta energy: -199.397 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2269.272892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.272892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.681333 (E_RNA) where: Base-Base interactions energy: -1586.107 where: short stacking energy: -650.073 Base-Backbone interact. energy: -1.239 local terms energy: -683.335297 where: bonds (distance) C4'-P energy: -113.463 bonds (distance) P-C4' energy: -116.759 flat angles C4'-P-C4' energy: -153.968 flat angles P-C4'-P energy: -101.209 tors. eta vs tors. theta energy: -197.936 Dist. restrs. and SS energy: 1.408 (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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2145.037017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.037017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.213569 (E_RNA) where: Base-Base interactions energy: -1473.047 where: short stacking energy: -629.165 Base-Backbone interact. energy: -4.807 local terms energy: -669.359426 where: bonds (distance) C4'-P energy: -112.255 bonds (distance) P-C4' energy: -130.602 flat angles C4'-P-C4' energy: -136.755 flat angles P-C4'-P energy: -99.038 tors. eta vs tors. theta energy: -190.709 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: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2100.751022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.751022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.183187 (E_RNA) where: Base-Base interactions energy: -1458.883 where: short stacking energy: -631.453 Base-Backbone interact. energy: -3.657 local terms energy: -640.642846 where: bonds (distance) C4'-P energy: -105.243 bonds (distance) P-C4' energy: -127.549 flat angles C4'-P-C4' energy: -141.459 flat angles P-C4'-P energy: -93.385 tors. eta vs tors. theta energy: -173.007 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2039.379601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.379601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.939744 (E_RNA) where: Base-Base interactions energy: -1416.208 where: short stacking energy: -591.075 Base-Backbone interact. energy: -0.418 local terms energy: -625.313977 where: bonds (distance) C4'-P energy: -99.877 bonds (distance) P-C4' energy: -109.988 flat angles C4'-P-C4' energy: -139.922 flat angles P-C4'-P energy: -99.260 tors. eta vs tors. theta energy: -176.267 Dist. restrs. and SS energy: 2.560 (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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1954.908405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.908405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.309154 (E_RNA) where: Base-Base interactions energy: -1368.238 where: short stacking energy: -593.705 Base-Backbone interact. energy: 0.492 local terms energy: -590.563082 where: bonds (distance) C4'-P energy: -104.170 bonds (distance) P-C4' energy: -104.717 flat angles C4'-P-C4' energy: -131.726 flat angles P-C4'-P energy: -82.092 tors. eta vs tors. theta energy: -167.858 Dist. restrs. and SS energy: 3.401 (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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1806.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.640668 (E_RNA) where: Base-Base interactions energy: -1219.453 where: short stacking energy: -510.483 Base-Backbone interact. energy: -3.908 local terms energy: -585.279861 where: bonds (distance) C4'-P energy: -116.160 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -137.458 flat angles P-C4'-P energy: -76.222 tors. eta vs tors. theta energy: -138.495 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1773.104677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.104677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.577170 (E_RNA) where: Base-Base interactions energy: -1219.264 where: short stacking energy: -496.571 Base-Backbone interact. energy: -1.961 local terms energy: -554.352356 where: bonds (distance) C4'-P energy: -96.936 bonds (distance) P-C4' energy: -97.977 flat angles C4'-P-C4' energy: -132.034 flat angles P-C4'-P energy: -79.367 tors. eta vs tors. theta energy: -148.038 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1729.293906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.293906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.905029 (E_RNA) where: Base-Base interactions energy: -1189.690 where: short stacking energy: -493.111 Base-Backbone interact. energy: -1.529 local terms energy: -540.685540 where: bonds (distance) C4'-P energy: -105.793 bonds (distance) P-C4' energy: -94.997 flat angles C4'-P-C4' energy: -125.956 flat angles P-C4'-P energy: -66.595 tors. eta vs tors. theta energy: -147.344 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1709.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.794127 (E_RNA) where: Base-Base interactions energy: -1213.653 where: short stacking energy: -490.560 Base-Backbone interact. energy: -3.765 local terms energy: -495.375626 where: bonds (distance) C4'-P energy: -101.484 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -147.242 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. 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: -2294.176689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.176689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.596470 (E_RNA) where: Base-Base interactions energy: -1585.182 where: short stacking energy: -657.859 Base-Backbone interact. energy: -4.415 local terms energy: -705.999237 where: bonds (distance) C4'-P energy: -122.480 bonds (distance) P-C4' energy: -125.880 flat angles C4'-P-C4' energy: -157.418 flat angles P-C4'-P energy: -103.082 tors. eta vs tors. theta energy: -197.140 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2266.305674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.305674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.379471 (E_RNA) where: Base-Base interactions energy: -1556.749 where: short stacking energy: -659.975 Base-Backbone interact. energy: -5.443 local terms energy: -705.187148 where: bonds (distance) C4'-P energy: -117.511 bonds (distance) P-C4' energy: -134.055 flat angles C4'-P-C4' energy: -147.499 flat angles P-C4'-P energy: -102.178 tors. eta vs tors. theta energy: -203.945 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2160.364807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.364807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.934187 (E_RNA) where: Base-Base interactions energy: -1483.248 where: short stacking energy: -642.754 Base-Backbone interact. energy: -3.245 local terms energy: -675.441079 where: bonds (distance) C4'-P energy: -123.874 bonds (distance) P-C4' energy: -112.156 flat angles C4'-P-C4' energy: -144.492 flat angles P-C4'-P energy: -95.254 tors. eta vs tors. theta energy: -199.667 Dist. restrs. and SS energy: 1.569 (S_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: 162 Temperature: 1.050000 Total energy: -2105.434961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.434961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.351996 (E_RNA) where: Base-Base interactions energy: -1475.859 where: short stacking energy: -630.606 Base-Backbone interact. energy: -2.353 local terms energy: -630.140369 where: bonds (distance) C4'-P energy: -106.645 bonds (distance) P-C4' energy: -110.890 flat angles C4'-P-C4' energy: -126.869 flat angles P-C4'-P energy: -94.176 tors. eta vs tors. theta energy: -191.560 Dist. restrs. and SS energy: 2.917 (S_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: 162 Temperature: 1.100000 Total energy: -2033.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.790419 (E_RNA) where: Base-Base interactions energy: -1413.289 where: short stacking energy: -599.380 Base-Backbone interact. energy: -0.544 local terms energy: -620.957241 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -121.241 flat angles C4'-P-C4' energy: -129.420 flat angles P-C4'-P energy: -78.152 tors. eta vs tors. theta energy: -181.571 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1993.785867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.785867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.787434 (E_RNA) where: Base-Base interactions energy: -1358.166 where: short stacking energy: -587.303 Base-Backbone interact. energy: -0.188 local terms energy: -637.433178 where: bonds (distance) C4'-P energy: -113.061 bonds (distance) P-C4' energy: -118.448 flat angles C4'-P-C4' energy: -137.169 flat angles P-C4'-P energy: -86.791 tors. eta vs tors. theta energy: -181.963 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1822.319225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.319225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.470119 (E_RNA) where: Base-Base interactions energy: -1253.599 where: short stacking energy: -545.530 Base-Backbone interact. energy: -0.864 local terms energy: -571.006392 where: bonds (distance) C4'-P energy: -109.257 bonds (distance) P-C4' energy: -100.479 flat angles C4'-P-C4' energy: -126.951 flat angles P-C4'-P energy: -76.752 tors. eta vs tors. theta energy: -157.568 Dist. restrs. and SS energy: 3.151 (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: 162 Temperature: 1.250000 Total energy: -1773.987491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.987491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.022738 (E_RNA) where: Base-Base interactions energy: -1208.957 where: short stacking energy: -490.955 Base-Backbone interact. energy: 0.122 local terms energy: -568.188338 where: bonds (distance) C4'-P energy: -91.215 bonds (distance) P-C4' energy: -119.027 flat angles C4'-P-C4' energy: -130.961 flat angles P-C4'-P energy: -76.843 tors. eta vs tors. theta energy: -150.142 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1719.237075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.237075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.984249 (E_RNA) where: Base-Base interactions energy: -1182.653 where: short stacking energy: -479.460 Base-Backbone interact. energy: -2.188 local terms energy: -538.142473 where: bonds (distance) C4'-P energy: -84.611 bonds (distance) P-C4' energy: -117.225 flat angles C4'-P-C4' energy: -114.151 flat angles P-C4'-P energy: -81.298 tors. eta vs tors. theta energy: -140.857 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1678.786511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.786511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.173353 (E_RNA) where: Base-Base interactions energy: -1154.042 where: short stacking energy: -485.496 Base-Backbone interact. energy: 3.358 local terms energy: -534.488787 where: bonds (distance) C4'-P energy: -99.654 bonds (distance) P-C4' energy: -99.954 flat angles C4'-P-C4' energy: -120.552 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -145.147 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2295.437292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.437292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.213820 (E_RNA) where: Base-Base interactions energy: -1590.827 where: short stacking energy: -658.442 Base-Backbone interact. energy: -2.356 local terms energy: -704.031214 where: bonds (distance) C4'-P energy: -130.724 bonds (distance) P-C4' energy: -133.939 flat angles C4'-P-C4' energy: -141.644 flat angles P-C4'-P energy: -101.401 tors. eta vs tors. theta energy: -196.324 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2262.627491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.627491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.062347 (E_RNA) where: Base-Base interactions energy: -1585.393 where: short stacking energy: -665.938 Base-Backbone interact. energy: -2.443 local terms energy: -677.226451 where: bonds (distance) C4'-P energy: -123.822 bonds (distance) P-C4' energy: -128.961 flat angles C4'-P-C4' energy: -136.567 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -192.857 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2132.302680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.302680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.148866 (E_RNA) where: Base-Base interactions energy: -1460.062 where: short stacking energy: -651.660 Base-Backbone interact. energy: -3.902 local terms energy: -671.185459 where: bonds (distance) C4'-P energy: -99.909 bonds (distance) P-C4' energy: -131.084 flat angles C4'-P-C4' energy: -146.966 flat angles P-C4'-P energy: -93.770 tors. eta vs tors. theta energy: -199.456 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2108.883563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.883563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.480243 (E_RNA) where: Base-Base interactions energy: -1454.100 where: short stacking energy: -617.078 Base-Backbone interact. energy: -2.718 local terms energy: -653.662033 where: bonds (distance) C4'-P energy: -90.381 bonds (distance) P-C4' energy: -130.700 flat angles C4'-P-C4' energy: -137.727 flat angles P-C4'-P energy: -93.526 tors. eta vs tors. theta energy: -201.328 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2043.721790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.721790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.836906 (E_RNA) where: Base-Base interactions energy: -1433.537 where: short stacking energy: -608.461 Base-Backbone interact. energy: -1.004 local terms energy: -612.296159 where: bonds (distance) C4'-P energy: -110.686 bonds (distance) P-C4' energy: -112.159 flat angles C4'-P-C4' energy: -130.578 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -172.139 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1933.509490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.509490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.121029 (E_RNA) where: Base-Base interactions energy: -1326.510 where: short stacking energy: -569.857 Base-Backbone interact. energy: -3.155 local terms energy: -607.456272 where: bonds (distance) C4'-P energy: -105.445 bonds (distance) P-C4' energy: -109.584 flat angles C4'-P-C4' energy: -131.045 flat angles P-C4'-P energy: -91.103 tors. eta vs tors. theta energy: -170.279 Dist. restrs. and SS energy: 3.612 (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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1786.782733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.782733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.297144 (E_RNA) where: Base-Base interactions energy: -1249.476 where: short stacking energy: -531.145 Base-Backbone interact. energy: 0.960 local terms energy: -542.780661 where: bonds (distance) C4'-P energy: -101.504 bonds (distance) P-C4' energy: -110.894 flat angles C4'-P-C4' energy: -114.895 flat angles P-C4'-P energy: -67.034 tors. eta vs tors. theta energy: -148.454 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1761.235800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.235800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.035568 (E_RNA) where: Base-Base interactions energy: -1218.860 where: short stacking energy: -504.903 Base-Backbone interact. energy: 0.900 local terms energy: -545.075674 where: bonds (distance) C4'-P energy: -102.173 bonds (distance) P-C4' energy: -109.510 flat angles C4'-P-C4' energy: -104.209 flat angles P-C4'-P energy: -82.717 tors. eta vs tors. theta energy: -146.466 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1725.141042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.141042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.083293 (E_RNA) where: Base-Base interactions energy: -1198.195 where: short stacking energy: -501.251 Base-Backbone interact. energy: 4.346 local terms energy: -533.234164 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -108.314 flat angles C4'-P-C4' energy: -118.222 flat angles P-C4'-P energy: -77.086 tors. eta vs tors. theta energy: -145.415 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1699.777584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.777584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.559239 (E_RNA) where: Base-Base interactions energy: -1184.277 where: short stacking energy: -501.271 Base-Backbone interact. energy: -1.166 local terms energy: -518.116610 where: bonds (distance) C4'-P energy: -87.850 bonds (distance) P-C4' energy: -110.920 flat angles C4'-P-C4' energy: -104.389 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -156.831 Dist. restrs. and SS energy: 3.782 (S_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: 164 Temperature: 0.900000 Total energy: -2285.553458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.553458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.904332 (E_RNA) where: Base-Base interactions energy: -1571.333 where: short stacking energy: -646.348 Base-Backbone interact. energy: -3.905 local terms energy: -712.666804 where: bonds (distance) C4'-P energy: -127.960 bonds (distance) P-C4' energy: -133.891 flat angles C4'-P-C4' energy: -144.818 flat angles P-C4'-P energy: -106.129 tors. eta vs tors. theta energy: -199.868 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2258.038639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.038639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.904576 (E_RNA) where: Base-Base interactions energy: -1593.913 where: short stacking energy: -665.834 Base-Backbone interact. energy: -3.222 local terms energy: -662.770025 where: bonds (distance) C4'-P energy: -108.396 bonds (distance) P-C4' energy: -120.648 flat angles C4'-P-C4' energy: -139.953 flat angles P-C4'-P energy: -91.477 tors. eta vs tors. theta energy: -202.296 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2148.897750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.774567 (E_RNA) where: Base-Base interactions energy: -1497.363 where: short stacking energy: -617.256 Base-Backbone interact. energy: -1.667 local terms energy: -651.744012 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -123.814 flat angles C4'-P-C4' energy: -131.905 flat angles P-C4'-P energy: -88.845 tors. eta vs tors. theta energy: -197.233 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2076.589162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.589162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.711338 (E_RNA) where: Base-Base interactions energy: -1422.752 where: short stacking energy: -620.763 Base-Backbone interact. energy: -2.076 local terms energy: -654.883348 where: bonds (distance) C4'-P energy: -123.838 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -138.107 flat angles P-C4'-P energy: -93.026 tors. eta vs tors. theta energy: -185.951 Dist. restrs. and SS energy: 3.122 (S_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: 164 Temperature: 1.100000 Total energy: -2047.301242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.301242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.618885 (E_RNA) where: Base-Base interactions energy: -1410.105 where: short stacking energy: -593.235 Base-Backbone interact. energy: -0.533 local terms energy: -637.980402 where: bonds (distance) C4'-P energy: -105.157 bonds (distance) P-C4' energy: -131.424 flat angles C4'-P-C4' energy: -143.518 flat angles P-C4'-P energy: -87.574 tors. eta vs tors. theta energy: -170.307 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1922.064008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.064008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.430166 (E_RNA) where: Base-Base interactions energy: -1339.077 where: short stacking energy: -570.035 Base-Backbone interact. energy: 3.496 local terms energy: -588.849557 where: bonds (distance) C4'-P energy: -106.769 bonds (distance) P-C4' energy: -109.695 flat angles C4'-P-C4' energy: -134.590 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -159.676 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1793.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.991368 (E_RNA) where: Base-Base interactions energy: -1237.339 where: short stacking energy: -505.564 Base-Backbone interact. energy: -3.903 local terms energy: -554.748498 where: bonds (distance) C4'-P energy: -104.250 bonds (distance) P-C4' energy: -111.827 flat angles C4'-P-C4' energy: -116.796 flat angles P-C4'-P energy: -82.945 tors. eta vs tors. theta energy: -138.930 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1755.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.968192 (E_RNA) where: Base-Base interactions energy: -1233.661 where: short stacking energy: -524.866 Base-Backbone interact. energy: -1.449 local terms energy: -522.858969 where: bonds (distance) C4'-P energy: -91.116 bonds (distance) P-C4' energy: -104.038 flat angles C4'-P-C4' energy: -108.948 flat angles P-C4'-P energy: -75.767 tors. eta vs tors. theta energy: -142.990 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1722.023440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.023440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.812176 (E_RNA) where: Base-Base interactions energy: -1184.470 where: short stacking energy: -499.704 Base-Backbone interact. energy: -1.191 local terms energy: -540.151293 where: bonds (distance) C4'-P energy: -103.643 bonds (distance) P-C4' energy: -101.242 flat angles C4'-P-C4' energy: -117.052 flat angles P-C4'-P energy: -79.381 tors. eta vs tors. theta energy: -138.834 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1647.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.658804 (E_RNA) where: Base-Base interactions energy: -1180.210 where: short stacking energy: -491.899 Base-Backbone interact. energy: -1.073 local terms energy: -470.375955 where: bonds (distance) C4'-P energy: -98.625 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -112.222 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -143.038 Dist. restrs. and SS energy: 3.885 (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: 165 Temperature: 0.900000 Total energy: -2295.038148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.038148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.987284 (E_RNA) where: Base-Base interactions energy: -1592.182 where: short stacking energy: -660.118 Base-Backbone interact. energy: -2.237 local terms energy: -701.568203 where: bonds (distance) C4'-P energy: -132.842 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -135.868 flat angles P-C4'-P energy: -94.524 tors. eta vs tors. theta energy: -205.324 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2263.169047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.169047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.511625 (E_RNA) where: Base-Base interactions energy: -1557.797 where: short stacking energy: -654.587 Base-Backbone interact. energy: -3.160 local terms energy: -703.555021 where: bonds (distance) C4'-P energy: -130.307 bonds (distance) P-C4' energy: -118.076 flat angles C4'-P-C4' energy: -147.715 flat angles P-C4'-P energy: -101.801 tors. eta vs tors. theta energy: -205.657 Dist. restrs. and SS energy: 1.343 (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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2136.352026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.352026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.542364 (E_RNA) where: Base-Base interactions energy: -1484.633 where: short stacking energy: -629.232 Base-Backbone interact. energy: -4.085 local terms energy: -648.823954 where: bonds (distance) C4'-P energy: -112.929 bonds (distance) P-C4' energy: -105.830 flat angles C4'-P-C4' energy: -137.750 flat angles P-C4'-P energy: -103.834 tors. eta vs tors. theta energy: -188.482 Dist. restrs. and SS energy: 1.190 (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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2107.428973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.428973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.918425 (E_RNA) where: Base-Base interactions energy: -1458.834 where: short stacking energy: -627.778 Base-Backbone interact. energy: -1.321 local terms energy: -648.763719 where: bonds (distance) C4'-P energy: -98.310 bonds (distance) P-C4' energy: -123.369 flat angles C4'-P-C4' energy: -139.542 flat angles P-C4'-P energy: -98.911 tors. eta vs tors. theta energy: -188.630 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2042.791779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.791779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.505687 (E_RNA) where: Base-Base interactions energy: -1440.046 where: short stacking energy: -598.297 Base-Backbone interact. energy: -2.947 local terms energy: -601.512644 where: bonds (distance) C4'-P energy: -105.921 bonds (distance) P-C4' energy: -109.291 flat angles C4'-P-C4' energy: -128.305 flat angles P-C4'-P energy: -79.463 tors. eta vs tors. theta energy: -178.534 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1934.558311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.558311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.995427 (E_RNA) where: Base-Base interactions energy: -1332.114 where: short stacking energy: -549.647 Base-Backbone interact. energy: 0.204 local terms energy: -605.084917 where: bonds (distance) C4'-P energy: -114.214 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -133.158 flat angles P-C4'-P energy: -82.045 tors. eta vs tors. theta energy: -160.998 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1812.720935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.720935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.022975 (E_RNA) where: Base-Base interactions energy: -1245.616 where: short stacking energy: -547.106 Base-Backbone interact. energy: 3.594 local terms energy: -574.000437 where: bonds (distance) C4'-P energy: -99.014 bonds (distance) P-C4' energy: -97.769 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -89.012 tors. eta vs tors. theta energy: -156.244 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1810.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.590222 (E_RNA) where: Base-Base interactions energy: -1246.447 where: short stacking energy: -502.685 Base-Backbone interact. energy: -3.352 local terms energy: -564.791397 where: bonds (distance) C4'-P energy: -96.543 bonds (distance) P-C4' energy: -106.992 flat angles C4'-P-C4' energy: -136.139 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -151.374 Dist. restrs. and SS energy: 3.881 (S_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: 165 Temperature: 1.300000 Total energy: -1780.122234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.122234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.383647 (E_RNA) where: Base-Base interactions energy: -1223.185 where: short stacking energy: -485.625 Base-Backbone interact. energy: 2.409 local terms energy: -561.607943 where: bonds (distance) C4'-P energy: -94.610 bonds (distance) P-C4' energy: -111.419 flat angles C4'-P-C4' energy: -121.229 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -157.444 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1616.510476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.510476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.779299 (E_RNA) where: Base-Base interactions energy: -1155.426 where: short stacking energy: -479.294 Base-Backbone interact. energy: 5.568 local terms energy: -468.921125 where: bonds (distance) C4'-P energy: -98.084 bonds (distance) P-C4' energy: -95.675 flat angles C4'-P-C4' energy: -95.205 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -108.591 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: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2328.476622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.476622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.234085 (E_RNA) where: Base-Base interactions energy: -1628.472 where: short stacking energy: -673.468 Base-Backbone interact. energy: -2.684 local terms energy: -700.078833 where: bonds (distance) C4'-P energy: -130.308 bonds (distance) P-C4' energy: -123.967 flat angles C4'-P-C4' energy: -135.677 flat angles P-C4'-P energy: -109.162 tors. eta vs tors. theta energy: -200.965 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2247.554073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.554073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.690466 (E_RNA) where: Base-Base interactions energy: -1566.345 where: short stacking energy: -650.620 Base-Backbone interact. energy: -1.618 local terms energy: -680.727760 where: bonds (distance) C4'-P energy: -134.828 bonds (distance) P-C4' energy: -130.596 flat angles C4'-P-C4' energy: -138.630 flat angles P-C4'-P energy: -85.017 tors. eta vs tors. theta energy: -191.657 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2135.310057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.310057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.776000 (E_RNA) where: Base-Base interactions energy: -1463.290 where: short stacking energy: -616.562 Base-Backbone interact. energy: -3.111 local terms energy: -670.375271 where: bonds (distance) C4'-P energy: -122.773 bonds (distance) P-C4' energy: -116.912 flat angles C4'-P-C4' energy: -148.675 flat angles P-C4'-P energy: -102.123 tors. eta vs tors. theta energy: -179.893 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2091.700020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.700020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.731899 (E_RNA) where: Base-Base interactions energy: -1449.622 where: short stacking energy: -607.327 Base-Backbone interact. energy: 0.107 local terms energy: -643.216881 where: bonds (distance) C4'-P energy: -115.677 bonds (distance) P-C4' energy: -110.085 flat angles C4'-P-C4' energy: -138.284 flat angles P-C4'-P energy: -99.061 tors. eta vs tors. theta energy: -180.110 Dist. restrs. and SS energy: 1.032 (S_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: 166 Temperature: 1.100000 Total energy: -2009.218379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.218379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.465030 (E_RNA) where: Base-Base interactions energy: -1387.298 where: short stacking energy: -585.041 Base-Backbone interact. energy: -3.038 local terms energy: -622.128277 where: bonds (distance) C4'-P energy: -98.291 bonds (distance) P-C4' energy: -109.904 flat angles C4'-P-C4' energy: -142.806 flat angles P-C4'-P energy: -94.088 tors. eta vs tors. theta energy: -177.039 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1951.010400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.010400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.805749 (E_RNA) where: Base-Base interactions energy: -1350.541 where: short stacking energy: -569.769 Base-Backbone interact. energy: -1.923 local terms energy: -600.341811 where: bonds (distance) C4'-P energy: -103.589 bonds (distance) P-C4' energy: -102.504 flat angles C4'-P-C4' energy: -136.890 flat angles P-C4'-P energy: -83.793 tors. eta vs tors. theta energy: -173.566 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1809.826594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.826594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.039846 (E_RNA) where: Base-Base interactions energy: -1258.831 where: short stacking energy: -532.560 Base-Backbone interact. energy: -1.524 local terms energy: -552.685160 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -119.531 flat angles C4'-P-C4' energy: -103.437 flat angles P-C4'-P energy: -82.917 tors. eta vs tors. theta energy: -146.080 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1751.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.799517 (E_RNA) where: Base-Base interactions energy: -1202.612 where: short stacking energy: -506.841 Base-Backbone interact. energy: -1.510 local terms energy: -550.677282 where: bonds (distance) C4'-P energy: -104.186 bonds (distance) P-C4' energy: -112.286 flat angles C4'-P-C4' energy: -119.343 flat angles P-C4'-P energy: -70.150 tors. eta vs tors. theta energy: -144.712 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1736.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.400081 (E_RNA) where: Base-Base interactions energy: -1220.427 where: short stacking energy: -491.203 Base-Backbone interact. energy: -2.065 local terms energy: -516.907987 where: bonds (distance) C4'-P energy: -96.743 bonds (distance) P-C4' energy: -92.191 flat angles C4'-P-C4' energy: -116.037 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -143.904 Dist. restrs. and SS energy: 3.308 (S_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: 166 Temperature: 1.350000 Total energy: -1614.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.632651 (E_RNA) where: Base-Base interactions energy: -1119.398 where: short stacking energy: -447.358 Base-Backbone interact. energy: -0.918 local terms energy: -497.316543 where: bonds (distance) C4'-P energy: -92.954 bonds (distance) P-C4' energy: -94.395 flat angles C4'-P-C4' energy: -101.971 flat angles P-C4'-P energy: -85.190 tors. eta vs tors. theta energy: -122.806 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2307.852968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.852968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.254244 (E_RNA) where: Base-Base interactions energy: -1604.104 where: short stacking energy: -669.464 Base-Backbone interact. energy: -3.671 local terms energy: -701.478925 where: bonds (distance) C4'-P energy: -129.914 bonds (distance) P-C4' energy: -129.345 flat angles C4'-P-C4' energy: -144.495 flat angles P-C4'-P energy: -95.225 tors. eta vs tors. theta energy: -202.501 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2257.404249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.404249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.215337 (E_RNA) where: Base-Base interactions energy: -1573.862 where: short stacking energy: -663.133 Base-Backbone interact. energy: -3.906 local terms energy: -681.446907 where: bonds (distance) C4'-P energy: -130.027 bonds (distance) P-C4' energy: -125.223 flat angles C4'-P-C4' energy: -140.217 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -196.177 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2150.900956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.900956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.292066 (E_RNA) where: Base-Base interactions energy: -1457.838 where: short stacking energy: -617.857 Base-Backbone interact. energy: -1.612 local terms energy: -693.842285 where: bonds (distance) C4'-P energy: -113.105 bonds (distance) P-C4' energy: -125.749 flat angles C4'-P-C4' energy: -147.354 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -200.878 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2114.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.745824 (E_RNA) where: Base-Base interactions energy: -1486.074 where: short stacking energy: -594.871 Base-Backbone interact. energy: -3.588 local terms energy: -627.083911 where: bonds (distance) C4'-P energy: -101.033 bonds (distance) P-C4' energy: -115.723 flat angles C4'-P-C4' energy: -143.208 flat angles P-C4'-P energy: -91.251 tors. eta vs tors. theta energy: -175.869 Dist. restrs. and SS energy: 2.059 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2058.712182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.712182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.329697 (E_RNA) where: Base-Base interactions energy: -1449.414 where: short stacking energy: -611.846 Base-Backbone interact. energy: -0.852 local terms energy: -610.063303 where: bonds (distance) C4'-P energy: -120.015 bonds (distance) P-C4' energy: -97.467 flat angles C4'-P-C4' energy: -125.874 flat angles P-C4'-P energy: -91.624 tors. eta vs tors. theta energy: -175.083 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1963.969917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.969917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.829286 (E_RNA) where: Base-Base interactions energy: -1363.130 where: short stacking energy: -576.549 Base-Backbone interact. energy: -1.824 local terms energy: -601.874617 where: bonds (distance) C4'-P energy: -100.879 bonds (distance) P-C4' energy: -119.447 flat angles C4'-P-C4' energy: -120.931 flat angles P-C4'-P energy: -87.476 tors. eta vs tors. theta energy: -173.142 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1819.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.378320 (E_RNA) where: Base-Base interactions energy: -1253.913 where: short stacking energy: -528.557 Base-Backbone interact. energy: -2.125 local terms energy: -565.340993 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -103.812 flat angles C4'-P-C4' energy: -109.134 flat angles P-C4'-P energy: -82.164 tors. eta vs tors. theta energy: -156.302 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1749.089419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.089419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.382454 (E_RNA) where: Base-Base interactions energy: -1211.621 where: short stacking energy: -494.982 Base-Backbone interact. energy: -1.758 local terms energy: -538.003041 where: bonds (distance) C4'-P energy: -97.238 bonds (distance) P-C4' energy: -103.846 flat angles C4'-P-C4' energy: -113.644 flat angles P-C4'-P energy: -83.481 tors. eta vs tors. theta energy: -139.794 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1708.497768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.497768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.681205 (E_RNA) where: Base-Base interactions energy: -1165.727 where: short stacking energy: -490.033 Base-Backbone interact. energy: -3.982 local terms energy: -545.971791 where: bonds (distance) C4'-P energy: -114.138 bonds (distance) P-C4' energy: -96.112 flat angles C4'-P-C4' energy: -122.862 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: -142.436 Dist. restrs. and SS energy: 7.183 (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: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1678.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.811328 (E_RNA) where: Base-Base interactions energy: -1169.807 where: short stacking energy: -490.338 Base-Backbone interact. energy: -0.674 local terms energy: -511.330259 where: bonds (distance) C4'-P energy: -98.684 bonds (distance) P-C4' energy: -98.691 flat angles C4'-P-C4' energy: -121.158 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -125.057 Dist. restrs. and SS energy: 3.788 (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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2302.438318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.438318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.138981 (E_RNA) where: Base-Base interactions energy: -1597.786 where: short stacking energy: -665.067 Base-Backbone interact. energy: 0.530 local terms energy: -706.883441 where: bonds (distance) C4'-P energy: -125.811 bonds (distance) P-C4' energy: -133.636 flat angles C4'-P-C4' energy: -147.878 flat angles P-C4'-P energy: -87.291 tors. eta vs tors. theta energy: -212.267 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2257.540695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.540695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.838341 (E_RNA) where: Base-Base interactions energy: -1570.869 where: short stacking energy: -652.392 Base-Backbone interact. energy: -4.020 local terms energy: -683.949131 where: bonds (distance) C4'-P energy: -121.308 bonds (distance) P-C4' energy: -126.251 flat angles C4'-P-C4' energy: -147.202 flat angles P-C4'-P energy: -93.767 tors. eta vs tors. theta energy: -195.420 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: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2148.276862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.276862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.372018 (E_RNA) where: Base-Base interactions energy: -1477.225 where: short stacking energy: -596.967 Base-Backbone interact. energy: -2.717 local terms energy: -670.429599 where: bonds (distance) C4'-P energy: -123.340 bonds (distance) P-C4' energy: -122.701 flat angles C4'-P-C4' energy: -136.701 flat angles P-C4'-P energy: -100.741 tors. eta vs tors. theta energy: -186.946 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2076.105060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.105060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.752232 (E_RNA) where: Base-Base interactions energy: -1430.034 where: short stacking energy: -594.902 Base-Backbone interact. energy: -0.468 local terms energy: -647.249311 where: bonds (distance) C4'-P energy: -129.509 bonds (distance) P-C4' energy: -130.667 flat angles C4'-P-C4' energy: -123.859 flat angles P-C4'-P energy: -85.686 tors. eta vs tors. theta energy: -177.529 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2031.815654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.815654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.708850 (E_RNA) where: Base-Base interactions energy: -1427.808 where: short stacking energy: -606.672 Base-Backbone interact. energy: -3.048 local terms energy: -601.853103 where: bonds (distance) C4'-P energy: -104.540 bonds (distance) P-C4' energy: -110.818 flat angles C4'-P-C4' energy: -136.198 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -177.643 Dist. restrs. and SS energy: 0.893 (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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1971.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.296180 (E_RNA) where: Base-Base interactions energy: -1376.242 where: short stacking energy: -539.459 Base-Backbone interact. energy: -1.598 local terms energy: -594.456532 where: bonds (distance) C4'-P energy: -112.440 bonds (distance) P-C4' energy: -106.115 flat angles C4'-P-C4' energy: -131.684 flat angles P-C4'-P energy: -83.871 tors. eta vs tors. theta energy: -160.346 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1819.383099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.383099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.269467 (E_RNA) where: Base-Base interactions energy: -1243.797 where: short stacking energy: -520.082 Base-Backbone interact. energy: -2.456 local terms energy: -575.016654 where: bonds (distance) C4'-P energy: -114.075 bonds (distance) P-C4' energy: -106.001 flat angles C4'-P-C4' energy: -126.858 flat angles P-C4'-P energy: -81.979 tors. eta vs tors. theta energy: -146.104 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1804.914793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.914793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.113204 (E_RNA) where: Base-Base interactions energy: -1258.079 where: short stacking energy: -520.675 Base-Backbone interact. energy: 1.127 local terms energy: -550.161322 where: bonds (distance) C4'-P energy: -96.168 bonds (distance) P-C4' energy: -100.806 flat angles C4'-P-C4' energy: -132.209 flat angles P-C4'-P energy: -73.933 tors. eta vs tors. theta energy: -147.045 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1738.944539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.944539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.206723 (E_RNA) where: Base-Base interactions energy: -1196.498 where: short stacking energy: -481.074 Base-Backbone interact. energy: 1.683 local terms energy: -546.391128 where: bonds (distance) C4'-P energy: -117.981 bonds (distance) P-C4' energy: -103.130 flat angles C4'-P-C4' energy: -125.105 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -133.924 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1643.317854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.317854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.831670 (E_RNA) where: Base-Base interactions energy: -1132.408 where: short stacking energy: -459.243 Base-Backbone interact. energy: -3.161 local terms energy: -510.262486 where: bonds (distance) C4'-P energy: -103.842 bonds (distance) P-C4' energy: -112.004 flat angles C4'-P-C4' energy: -107.418 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -132.342 Dist. restrs. and SS energy: 2.514 (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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2292.258747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.258747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.079904 (E_RNA) where: Base-Base interactions energy: -1584.344 where: short stacking energy: -678.534 Base-Backbone interact. energy: -2.374 local terms energy: -707.361432 where: bonds (distance) C4'-P energy: -121.200 bonds (distance) P-C4' energy: -128.015 flat angles C4'-P-C4' energy: -147.861 flat angles P-C4'-P energy: -101.925 tors. eta vs tors. theta energy: -208.360 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2244.367547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.367547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.667255 (E_RNA) where: Base-Base interactions energy: -1564.191 where: short stacking energy: -647.968 Base-Backbone interact. energy: -3.613 local terms energy: -677.863496 where: bonds (distance) C4'-P energy: -136.151 bonds (distance) P-C4' energy: -115.361 flat angles C4'-P-C4' energy: -133.588 flat angles P-C4'-P energy: -98.527 tors. eta vs tors. theta energy: -194.236 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2154.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.627636 (E_RNA) where: Base-Base interactions energy: -1491.608 where: short stacking energy: -644.536 Base-Backbone interact. energy: -0.435 local terms energy: -664.584644 where: bonds (distance) C4'-P energy: -106.371 bonds (distance) P-C4' energy: -126.655 flat angles C4'-P-C4' energy: -132.520 flat angles P-C4'-P energy: -100.015 tors. eta vs tors. theta energy: -199.023 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2083.742582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.742582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.823046 (E_RNA) where: Base-Base interactions energy: -1439.680 where: short stacking energy: -616.976 Base-Backbone interact. energy: 0.396 local terms energy: -645.538442 where: bonds (distance) C4'-P energy: -113.067 bonds (distance) P-C4' energy: -106.113 flat angles C4'-P-C4' energy: -143.030 flat angles P-C4'-P energy: -99.446 tors. eta vs tors. theta energy: -183.882 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2063.220635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.220635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.700821 (E_RNA) where: Base-Base interactions energy: -1420.659 where: short stacking energy: -599.972 Base-Backbone interact. energy: -3.596 local terms energy: -640.445431 where: bonds (distance) C4'-P energy: -115.955 bonds (distance) P-C4' energy: -111.065 flat angles C4'-P-C4' energy: -131.610 flat angles P-C4'-P energy: -97.170 tors. eta vs tors. theta energy: -184.645 Dist. restrs. and SS energy: 1.480 (S_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: 169 Temperature: 1.150000 Total energy: -1995.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.065941 (E_RNA) where: Base-Base interactions energy: -1384.446 where: short stacking energy: -583.583 Base-Backbone interact. energy: -2.594 local terms energy: -611.025434 where: bonds (distance) C4'-P energy: -111.603 bonds (distance) P-C4' energy: -99.683 flat angles C4'-P-C4' energy: -141.720 flat angles P-C4'-P energy: -83.807 tors. eta vs tors. theta energy: -174.212 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1824.543036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.543036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.628049 (E_RNA) where: Base-Base interactions energy: -1256.019 where: short stacking energy: -529.231 Base-Backbone interact. energy: -0.816 local terms energy: -571.793752 where: bonds (distance) C4'-P energy: -106.932 bonds (distance) P-C4' energy: -122.540 flat angles C4'-P-C4' energy: -118.075 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -156.996 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1837.632349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.632349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.015399 (E_RNA) where: Base-Base interactions energy: -1277.138 where: short stacking energy: -540.717 Base-Backbone interact. energy: 2.189 local terms energy: -566.066594 where: bonds (distance) C4'-P energy: -87.400 bonds (distance) P-C4' energy: -112.778 flat angles C4'-P-C4' energy: -130.076 flat angles P-C4'-P energy: -80.567 tors. eta vs tors. theta energy: -155.246 Dist. restrs. and SS energy: 3.383 (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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1694.733696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.733696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.871219 (E_RNA) where: Base-Base interactions energy: -1166.002 where: short stacking energy: -472.534 Base-Backbone interact. energy: -0.284 local terms energy: -530.585038 where: bonds (distance) C4'-P energy: -120.483 bonds (distance) P-C4' energy: -101.569 flat angles C4'-P-C4' energy: -97.978 flat angles P-C4'-P energy: -69.765 tors. eta vs tors. theta energy: -140.790 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1660.641758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.641758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.554849 (E_RNA) where: Base-Base interactions energy: -1159.707 where: short stacking energy: -474.425 Base-Backbone interact. energy: 0.334 local terms energy: -504.182196 where: bonds (distance) C4'-P energy: -89.959 bonds (distance) P-C4' energy: -118.180 flat angles C4'-P-C4' energy: -108.498 flat angles P-C4'-P energy: -66.194 tors. eta vs tors. theta energy: -121.351 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2285.994164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.994164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.064288 (E_RNA) where: Base-Base interactions energy: -1580.700 where: short stacking energy: -672.196 Base-Backbone interact. energy: -5.794 local terms energy: -700.570486 where: bonds (distance) C4'-P energy: -137.862 bonds (distance) P-C4' energy: -115.955 flat angles C4'-P-C4' energy: -143.530 flat angles P-C4'-P energy: -94.547 tors. eta vs tors. theta energy: -208.677 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2265.481654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.481654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.729819 (E_RNA) where: Base-Base interactions energy: -1573.944 where: short stacking energy: -639.639 Base-Backbone interact. energy: -0.112 local terms energy: -692.674249 where: bonds (distance) C4'-P energy: -131.266 bonds (distance) P-C4' energy: -123.065 flat angles C4'-P-C4' energy: -149.340 flat angles P-C4'-P energy: -95.755 tors. eta vs tors. theta energy: -193.250 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2149.493090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.493090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.692288 (E_RNA) where: Base-Base interactions energy: -1504.421 where: short stacking energy: -624.172 Base-Backbone interact. energy: 0.960 local terms energy: -647.232062 where: bonds (distance) C4'-P energy: -113.128 bonds (distance) P-C4' energy: -117.253 flat angles C4'-P-C4' energy: -145.974 flat angles P-C4'-P energy: -88.457 tors. eta vs tors. theta energy: -182.421 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2062.489919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.489919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.435897 (E_RNA) where: Base-Base interactions energy: -1400.216 where: short stacking energy: -599.669 Base-Backbone interact. energy: -2.798 local terms energy: -662.421478 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -117.227 flat angles C4'-P-C4' energy: -154.641 flat angles P-C4'-P energy: -90.866 tors. eta vs tors. theta energy: -185.857 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2075.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.934881 (E_RNA) where: Base-Base interactions energy: -1449.917 where: short stacking energy: -599.030 Base-Backbone interact. energy: 0.220 local terms energy: -629.238248 where: bonds (distance) C4'-P energy: -102.014 bonds (distance) P-C4' energy: -121.876 flat angles C4'-P-C4' energy: -132.569 flat angles P-C4'-P energy: -92.302 tors. eta vs tors. theta energy: -180.478 Dist. restrs. and SS energy: 3.540 (S_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: 170 Temperature: 1.150000 Total energy: -2006.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.485075 (E_RNA) where: Base-Base interactions energy: -1368.301 where: short stacking energy: -564.951 Base-Backbone interact. energy: -1.549 local terms energy: -639.635158 where: bonds (distance) C4'-P energy: -122.722 bonds (distance) P-C4' energy: -107.749 flat angles C4'-P-C4' energy: -135.546 flat angles P-C4'-P energy: -98.873 tors. eta vs tors. theta energy: -174.745 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1913.746037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.746037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.550983 (E_RNA) where: Base-Base interactions energy: -1294.927 where: short stacking energy: -541.769 Base-Backbone interact. energy: -2.925 local terms energy: -619.699668 where: bonds (distance) C4'-P energy: -121.272 bonds (distance) P-C4' energy: -115.046 flat angles C4'-P-C4' energy: -116.296 flat angles P-C4'-P energy: -97.605 tors. eta vs tors. theta energy: -169.482 Dist. restrs. and SS energy: 3.805 (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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1791.110227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.110227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.210308 (E_RNA) where: Base-Base interactions energy: -1235.769 where: short stacking energy: -522.381 Base-Backbone interact. energy: -2.949 local terms energy: -554.492262 where: bonds (distance) C4'-P energy: -95.087 bonds (distance) P-C4' energy: -112.865 flat angles C4'-P-C4' energy: -117.254 flat angles P-C4'-P energy: -76.601 tors. eta vs tors. theta energy: -152.686 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1681.656259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.656259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.005791 (E_RNA) where: Base-Base interactions energy: -1156.725 where: short stacking energy: -491.608 Base-Backbone interact. energy: -2.976 local terms energy: -526.304854 where: bonds (distance) C4'-P energy: -103.126 bonds (distance) P-C4' energy: -106.687 flat angles C4'-P-C4' energy: -121.771 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -131.935 Dist. restrs. and SS energy: 4.350 (S_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: 170 Temperature: 1.350000 Total energy: -1646.242392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.242392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.473604 (E_RNA) where: Base-Base interactions energy: -1117.259 where: short stacking energy: -434.498 Base-Backbone interact. energy: -1.858 local terms energy: -529.357089 where: bonds (distance) C4'-P energy: -97.785 bonds (distance) P-C4' energy: -112.333 flat angles C4'-P-C4' energy: -118.456 flat angles P-C4'-P energy: -80.650 tors. eta vs tors. theta energy: -120.133 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2306.171655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.171655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.205135 (E_RNA) where: Base-Base interactions energy: -1617.687 where: short stacking energy: -681.262 Base-Backbone interact. energy: -2.473 local terms energy: -688.045700 where: bonds (distance) C4'-P energy: -112.699 bonds (distance) P-C4' energy: -125.728 flat angles C4'-P-C4' energy: -141.325 flat angles P-C4'-P energy: -102.239 tors. eta vs tors. theta energy: -206.054 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2259.928121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.928121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.739451 (E_RNA) where: Base-Base interactions energy: -1579.030 where: short stacking energy: -662.297 Base-Backbone interact. energy: -3.228 local terms energy: -678.482255 where: bonds (distance) C4'-P energy: -123.862 bonds (distance) P-C4' energy: -119.062 flat angles C4'-P-C4' energy: -143.986 flat angles P-C4'-P energy: -90.802 tors. eta vs tors. theta energy: -200.770 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2174.655973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.655973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.592861 (E_RNA) where: Base-Base interactions energy: -1483.954 where: short stacking energy: -613.971 Base-Backbone interact. energy: -3.841 local terms energy: -688.797565 where: bonds (distance) C4'-P energy: -129.172 bonds (distance) P-C4' energy: -122.484 flat angles C4'-P-C4' energy: -143.080 flat angles P-C4'-P energy: -104.090 tors. eta vs tors. theta energy: -189.972 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2065.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.822685 (E_RNA) where: Base-Base interactions energy: -1439.260 where: short stacking energy: -606.764 Base-Backbone interact. energy: -1.422 local terms energy: -627.140462 where: bonds (distance) C4'-P energy: -112.782 bonds (distance) P-C4' energy: -110.924 flat angles C4'-P-C4' energy: -140.648 flat angles P-C4'-P energy: -78.753 tors. eta vs tors. theta energy: -184.032 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2076.830901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.830901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.596042 (E_RNA) where: Base-Base interactions energy: -1454.049 where: short stacking energy: -623.859 Base-Backbone interact. energy: -1.006 local terms energy: -624.540974 where: bonds (distance) C4'-P energy: -101.411 bonds (distance) P-C4' energy: -96.602 flat angles C4'-P-C4' energy: -146.698 flat angles P-C4'-P energy: -96.421 tors. eta vs tors. theta energy: -183.409 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1933.237319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.237319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.793902 (E_RNA) where: Base-Base interactions energy: -1335.458 where: short stacking energy: -537.950 Base-Backbone interact. energy: -2.733 local terms energy: -596.602781 where: bonds (distance) C4'-P energy: -109.109 bonds (distance) P-C4' energy: -114.753 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -81.548 tors. eta vs tors. theta energy: -154.158 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1935.655449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.655449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.625653 (E_RNA) where: Base-Base interactions energy: -1352.364 where: short stacking energy: -551.052 Base-Backbone interact. energy: -0.180 local terms energy: -585.081568 where: bonds (distance) C4'-P energy: -92.220 bonds (distance) P-C4' energy: -115.160 flat angles C4'-P-C4' energy: -114.471 flat angles P-C4'-P energy: -91.068 tors. eta vs tors. theta energy: -172.162 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1803.907679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.907679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.395046 (E_RNA) where: Base-Base interactions energy: -1257.643 where: short stacking energy: -514.197 Base-Backbone interact. energy: -1.463 local terms energy: -547.289052 where: bonds (distance) C4'-P energy: -106.475 bonds (distance) P-C4' energy: -95.174 flat angles C4'-P-C4' energy: -119.868 flat angles P-C4'-P energy: -77.489 tors. eta vs tors. theta energy: -148.282 Dist. restrs. and SS energy: 2.487 (S_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: -1667.696903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.696903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.500339 (E_RNA) where: Base-Base interactions energy: -1160.755 where: short stacking energy: -479.883 Base-Backbone interact. energy: -0.622 local terms energy: -509.123004 where: bonds (distance) C4'-P energy: -100.006 bonds (distance) P-C4' energy: -104.218 flat angles C4'-P-C4' energy: -122.742 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: -126.315 Dist. restrs. and SS energy: 2.803 (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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1646.981343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.981343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.601527 (E_RNA) where: Base-Base interactions energy: -1155.884 where: short stacking energy: -482.549 Base-Backbone interact. energy: -2.577 local terms energy: -498.140864 where: bonds (distance) C4'-P energy: -93.541 bonds (distance) P-C4' energy: -97.538 flat angles C4'-P-C4' energy: -104.896 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -143.242 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2323.384689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.384689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.757676 (E_RNA) where: Base-Base interactions energy: -1593.610 where: short stacking energy: -680.687 Base-Backbone interact. energy: -3.572 local terms energy: -727.575071 where: bonds (distance) C4'-P energy: -127.844 bonds (distance) P-C4' energy: -127.770 flat angles C4'-P-C4' energy: -156.919 flat angles P-C4'-P energy: -107.603 tors. eta vs tors. theta energy: -207.439 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2267.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.138436 (E_RNA) where: Base-Base interactions energy: -1598.458 where: short stacking energy: -661.671 Base-Backbone interact. energy: 3.619 local terms energy: -674.300162 where: bonds (distance) C4'-P energy: -123.276 bonds (distance) P-C4' energy: -122.869 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -91.039 tors. eta vs tors. theta energy: -204.039 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2186.758687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.758687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.715794 (E_RNA) where: Base-Base interactions energy: -1531.089 where: short stacking energy: -650.571 Base-Backbone interact. energy: -2.237 local terms energy: -655.389555 where: bonds (distance) C4'-P energy: -104.079 bonds (distance) P-C4' energy: -126.061 flat angles C4'-P-C4' energy: -141.655 flat angles P-C4'-P energy: -87.343 tors. eta vs tors. theta energy: -196.252 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2053.182249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.182249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.496265 (E_RNA) where: Base-Base interactions energy: -1407.029 where: short stacking energy: -595.696 Base-Backbone interact. energy: -0.269 local terms energy: -648.198388 where: bonds (distance) C4'-P energy: -126.436 bonds (distance) P-C4' energy: -121.314 flat angles C4'-P-C4' energy: -135.019 flat angles P-C4'-P energy: -92.901 tors. eta vs tors. theta energy: -172.528 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2057.376801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.855606 (E_RNA) where: Base-Base interactions energy: -1442.072 where: short stacking energy: -601.043 Base-Backbone interact. energy: -0.340 local terms energy: -616.443278 where: bonds (distance) C4'-P energy: -95.646 bonds (distance) P-C4' energy: -109.977 flat angles C4'-P-C4' energy: -132.935 flat angles P-C4'-P energy: -94.572 tors. eta vs tors. theta energy: -183.314 Dist. restrs. and SS energy: 1.479 (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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1947.053415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.053415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.062752 (E_RNA) where: Base-Base interactions energy: -1353.071 where: short stacking energy: -585.147 Base-Backbone interact. energy: -2.577 local terms energy: -594.414123 where: bonds (distance) C4'-P energy: -105.221 bonds (distance) P-C4' energy: -94.952 flat angles C4'-P-C4' energy: -128.332 flat angles P-C4'-P energy: -83.734 tors. eta vs tors. theta energy: -182.175 Dist. restrs. and SS energy: 3.009 (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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1927.284031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.284031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.428293 (E_RNA) where: Base-Base interactions energy: -1337.754 where: short stacking energy: -538.202 Base-Backbone interact. energy: 1.296 local terms energy: -592.970026 where: bonds (distance) C4'-P energy: -103.574 bonds (distance) P-C4' energy: -118.414 flat angles C4'-P-C4' energy: -113.578 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -171.967 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1829.558852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.558852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.817122 (E_RNA) where: Base-Base interactions energy: -1264.874 where: short stacking energy: -524.431 Base-Backbone interact. energy: -2.184 local terms energy: -564.759857 where: bonds (distance) C4'-P energy: -102.393 bonds (distance) P-C4' energy: -109.157 flat angles C4'-P-C4' energy: -125.385 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -157.845 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1686.734175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.734175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.266706 (E_RNA) where: Base-Base interactions energy: -1169.881 where: short stacking energy: -489.261 Base-Backbone interact. energy: 8.591 local terms energy: -527.976730 where: bonds (distance) C4'-P energy: -102.167 bonds (distance) P-C4' energy: -118.784 flat angles C4'-P-C4' energy: -99.134 flat angles P-C4'-P energy: -78.175 tors. eta vs tors. theta energy: -129.716 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1590.665187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.665187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.634909 (E_RNA) where: Base-Base interactions energy: -1131.966 where: short stacking energy: -454.728 Base-Backbone interact. energy: -1.543 local terms energy: -461.125885 where: bonds (distance) C4'-P energy: -79.958 bonds (distance) P-C4' energy: -98.450 flat angles C4'-P-C4' energy: -108.682 flat angles P-C4'-P energy: -58.201 tors. eta vs tors. theta energy: -115.835 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2311.061936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.061936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.812246 (E_RNA) where: Base-Base interactions energy: -1597.483 where: short stacking energy: -660.256 Base-Backbone interact. energy: 2.496 local terms energy: -717.825365 where: bonds (distance) C4'-P energy: -128.894 bonds (distance) P-C4' energy: -124.155 flat angles C4'-P-C4' energy: -150.400 flat angles P-C4'-P energy: -110.726 tors. eta vs tors. theta energy: -203.651 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2245.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.791076 (E_RNA) where: Base-Base interactions energy: -1570.529 where: short stacking energy: -671.699 Base-Backbone interact. energy: -1.262 local terms energy: -674.999760 where: bonds (distance) C4'-P energy: -121.387 bonds (distance) P-C4' energy: -125.578 flat angles C4'-P-C4' energy: -134.042 flat angles P-C4'-P energy: -86.419 tors. eta vs tors. theta energy: -207.573 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2205.023520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.023520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.714583 (E_RNA) where: Base-Base interactions energy: -1520.098 where: short stacking energy: -655.107 Base-Backbone interact. energy: 0.121 local terms energy: -686.737184 where: bonds (distance) C4'-P energy: -134.567 bonds (distance) P-C4' energy: -110.404 flat angles C4'-P-C4' energy: -147.979 flat angles P-C4'-P energy: -92.747 tors. eta vs tors. theta energy: -201.041 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2104.521288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.087149 (E_RNA) where: Base-Base interactions energy: -1475.105 where: short stacking energy: -606.789 Base-Backbone interact. energy: -2.311 local terms energy: -629.670912 where: bonds (distance) C4'-P energy: -113.248 bonds (distance) P-C4' energy: -114.451 flat angles C4'-P-C4' energy: -138.061 flat angles P-C4'-P energy: -90.052 tors. eta vs tors. theta energy: -173.860 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2011.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.831536 (E_RNA) where: Base-Base interactions energy: -1391.758 where: short stacking energy: -563.694 Base-Backbone interact. energy: -2.817 local terms energy: -619.257031 where: bonds (distance) C4'-P energy: -103.301 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -136.825 flat angles P-C4'-P energy: -105.264 tors. eta vs tors. theta energy: -169.792 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1949.566603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.566603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.408139 (E_RNA) where: Base-Base interactions energy: -1338.556 where: short stacking energy: -544.177 Base-Backbone interact. energy: 2.970 local terms energy: -614.822762 where: bonds (distance) C4'-P energy: -105.264 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -135.413 flat angles P-C4'-P energy: -94.470 tors. eta vs tors. theta energy: -162.896 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1894.005962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.005962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.755248 (E_RNA) where: Base-Base interactions energy: -1316.261 where: short stacking energy: -541.065 Base-Backbone interact. energy: -1.522 local terms energy: -578.972394 where: bonds (distance) C4'-P energy: -113.539 bonds (distance) P-C4' energy: -98.381 flat angles C4'-P-C4' energy: -130.624 flat angles P-C4'-P energy: -81.055 tors. eta vs tors. theta energy: -155.373 Dist. restrs. and SS energy: 2.749 (S_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: 173 Temperature: 1.250000 Total energy: -1750.752052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.752052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.899041 (E_RNA) where: Base-Base interactions energy: -1211.364 where: short stacking energy: -516.609 Base-Backbone interact. energy: 0.956 local terms energy: -543.491812 where: bonds (distance) C4'-P energy: -107.461 bonds (distance) P-C4' energy: -96.465 flat angles C4'-P-C4' energy: -112.006 flat angles P-C4'-P energy: -81.397 tors. eta vs tors. theta energy: -146.163 Dist. restrs. and SS energy: 3.147 (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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1741.620301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.620301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.884215 (E_RNA) where: Base-Base interactions energy: -1202.881 where: short stacking energy: -495.995 Base-Backbone interact. energy: -1.752 local terms energy: -539.251148 where: bonds (distance) C4'-P energy: -94.364 bonds (distance) P-C4' energy: -114.784 flat angles C4'-P-C4' energy: -112.863 flat angles P-C4'-P energy: -85.081 tors. eta vs tors. theta energy: -132.159 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1661.418357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.418357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.410118 (E_RNA) where: Base-Base interactions energy: -1129.960 where: short stacking energy: -465.071 Base-Backbone interact. energy: -0.894 local terms energy: -533.556256 where: bonds (distance) C4'-P energy: -94.328 bonds (distance) P-C4' energy: -121.631 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -85.440 tors. eta vs tors. theta energy: -132.565 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. 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: -2290.401573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.127093 (E_RNA) where: Base-Base interactions energy: -1601.878 where: short stacking energy: -689.346 Base-Backbone interact. energy: -1.504 local terms energy: -687.744944 where: bonds (distance) C4'-P energy: -125.001 bonds (distance) P-C4' energy: -128.948 flat angles C4'-P-C4' energy: -148.128 flat angles P-C4'-P energy: -95.766 tors. eta vs tors. theta energy: -189.902 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2262.752098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.752098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.890990 (E_RNA) where: Base-Base interactions energy: -1585.371 where: short stacking energy: -661.612 Base-Backbone interact. energy: 0.762 local terms energy: -680.282205 where: bonds (distance) C4'-P energy: -114.187 bonds (distance) P-C4' energy: -118.992 flat angles C4'-P-C4' energy: -144.626 flat angles P-C4'-P energy: -96.441 tors. eta vs tors. theta energy: -206.036 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2181.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.508752 (E_RNA) where: Base-Base interactions energy: -1525.862 where: short stacking energy: -649.448 Base-Backbone interact. energy: 0.439 local terms energy: -657.086391 where: bonds (distance) C4'-P energy: -109.029 bonds (distance) P-C4' energy: -121.480 flat angles C4'-P-C4' energy: -147.861 flat angles P-C4'-P energy: -91.195 tors. eta vs tors. theta energy: -187.521 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2096.859978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.321837 (E_RNA) where: Base-Base interactions energy: -1458.474 where: short stacking energy: -603.974 Base-Backbone interact. energy: -4.929 local terms energy: -635.918466 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -126.954 flat angles C4'-P-C4' energy: -135.740 flat angles P-C4'-P energy: -89.602 tors. eta vs tors. theta energy: -189.442 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1996.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.496156 (E_RNA) where: Base-Base interactions energy: -1364.746 where: short stacking energy: -559.041 Base-Backbone interact. energy: 0.155 local terms energy: -632.904950 where: bonds (distance) C4'-P energy: -111.759 bonds (distance) P-C4' energy: -130.599 flat angles C4'-P-C4' energy: -136.194 flat angles P-C4'-P energy: -78.756 tors. eta vs tors. theta energy: -175.596 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1934.461848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.461848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.835824 (E_RNA) where: Base-Base interactions energy: -1349.976 where: short stacking energy: -572.722 Base-Backbone interact. energy: -3.617 local terms energy: -584.243181 where: bonds (distance) C4'-P energy: -111.431 bonds (distance) P-C4' energy: -107.190 flat angles C4'-P-C4' energy: -129.827 flat angles P-C4'-P energy: -73.750 tors. eta vs tors. theta energy: -162.046 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1874.018656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.018656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.665397 (E_RNA) where: Base-Base interactions energy: -1281.529 where: short stacking energy: -537.146 Base-Backbone interact. energy: -1.464 local terms energy: -592.671763 where: bonds (distance) C4'-P energy: -112.327 bonds (distance) P-C4' energy: -109.256 flat angles C4'-P-C4' energy: -126.512 flat angles P-C4'-P energy: -87.892 tors. eta vs tors. theta energy: -156.685 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1738.770465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.770465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.790070 (E_RNA) where: Base-Base interactions energy: -1225.844 where: short stacking energy: -510.703 Base-Backbone interact. energy: -2.812 local terms energy: -513.133966 where: bonds (distance) C4'-P energy: -109.210 bonds (distance) P-C4' energy: -106.994 flat angles C4'-P-C4' energy: -82.720 flat angles P-C4'-P energy: -77.208 tors. eta vs tors. theta energy: -137.002 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1704.754712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.754712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.326862 (E_RNA) where: Base-Base interactions energy: -1190.815 where: short stacking energy: -481.002 Base-Backbone interact. energy: -1.906 local terms energy: -514.605144 where: bonds (distance) C4'-P energy: -92.929 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -115.252 flat angles P-C4'-P energy: -74.406 tors. eta vs tors. theta energy: -132.037 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1653.434698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.434698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.596708 (E_RNA) where: Base-Base interactions energy: -1154.262 where: short stacking energy: -486.543 Base-Backbone interact. energy: -2.427 local terms energy: -498.908227 where: bonds (distance) C4'-P energy: -84.011 bonds (distance) P-C4' energy: -105.248 flat angles C4'-P-C4' energy: -111.621 flat angles P-C4'-P energy: -71.767 tors. eta vs tors. theta energy: -126.260 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2297.028237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.028237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.176301 (E_RNA) where: Base-Base interactions energy: -1600.110 where: short stacking energy: -674.065 Base-Backbone interact. energy: 3.541 local terms energy: -701.607871 where: bonds (distance) C4'-P energy: -112.703 bonds (distance) P-C4' energy: -138.067 flat angles C4'-P-C4' energy: -139.876 flat angles P-C4'-P energy: -101.453 tors. eta vs tors. theta energy: -209.508 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: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2297.275645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.275645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.799558 (E_RNA) where: Base-Base interactions energy: -1607.659 where: short stacking energy: -687.935 Base-Backbone interact. energy: -4.028 local terms energy: -687.111908 where: bonds (distance) C4'-P energy: -111.433 bonds (distance) P-C4' energy: -104.270 flat angles C4'-P-C4' energy: -147.077 flat angles P-C4'-P energy: -110.625 tors. eta vs tors. theta energy: -213.706 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2190.647378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.647378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.888650 (E_RNA) where: Base-Base interactions energy: -1515.130 where: short stacking energy: -652.379 Base-Backbone interact. energy: -0.902 local terms energy: -676.856261 where: bonds (distance) C4'-P energy: -120.459 bonds (distance) P-C4' energy: -117.191 flat angles C4'-P-C4' energy: -137.367 flat angles P-C4'-P energy: -96.778 tors. eta vs tors. theta energy: -205.062 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2088.926728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.926728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.710815 (E_RNA) where: Base-Base interactions energy: -1441.480 where: short stacking energy: -602.506 Base-Backbone interact. energy: -3.389 local terms energy: -645.841842 where: bonds (distance) C4'-P energy: -119.598 bonds (distance) P-C4' energy: -113.621 flat angles C4'-P-C4' energy: -142.148 flat angles P-C4'-P energy: -95.677 tors. eta vs tors. theta energy: -174.798 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2002.858640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.858640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.311241 (E_RNA) where: Base-Base interactions energy: -1393.754 where: short stacking energy: -597.427 Base-Backbone interact. energy: -1.498 local terms energy: -610.059499 where: bonds (distance) C4'-P energy: -111.122 bonds (distance) P-C4' energy: -107.708 flat angles C4'-P-C4' energy: -124.533 flat angles P-C4'-P energy: -98.908 tors. eta vs tors. theta energy: -167.789 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1931.637186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.637186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.823833 (E_RNA) where: Base-Base interactions energy: -1346.539 where: short stacking energy: -577.154 Base-Backbone interact. energy: -1.313 local terms energy: -585.971510 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -114.013 flat angles C4'-P-C4' energy: -129.525 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -174.859 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1874.875233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.875233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.255114 (E_RNA) where: Base-Base interactions energy: -1316.536 where: short stacking energy: -536.378 Base-Backbone interact. energy: 1.464 local terms energy: -562.183856 where: bonds (distance) C4'-P energy: -97.579 bonds (distance) P-C4' energy: -111.424 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -82.092 tors. eta vs tors. theta energy: -159.176 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1806.060311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.060311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.298343 (E_RNA) where: Base-Base interactions energy: -1279.280 where: short stacking energy: -536.527 Base-Backbone interact. energy: 1.300 local terms energy: -531.319014 where: bonds (distance) C4'-P energy: -99.223 bonds (distance) P-C4' energy: -112.111 flat angles C4'-P-C4' energy: -117.886 flat angles P-C4'-P energy: -58.819 tors. eta vs tors. theta energy: -143.279 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1699.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.058827 (E_RNA) where: Base-Base interactions energy: -1163.112 where: short stacking energy: -486.470 Base-Backbone interact. energy: -1.223 local terms energy: -539.723245 where: bonds (distance) C4'-P energy: -107.288 bonds (distance) P-C4' energy: -123.797 flat angles C4'-P-C4' energy: -119.431 flat angles P-C4'-P energy: -59.098 tors. eta vs tors. theta energy: -130.110 Dist. restrs. and SS energy: 4.228 (S_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: 175 Temperature: 1.350000 Total energy: -1652.988483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.988483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.967815 (E_RNA) where: Base-Base interactions energy: -1202.128 where: short stacking energy: -469.379 Base-Backbone interact. energy: -2.719 local terms energy: -450.120654 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -96.365 flat angles C4'-P-C4' energy: -106.187 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -127.035 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2303.968584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.968584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.196192 (E_RNA) where: Base-Base interactions energy: -1612.952 where: short stacking energy: -677.399 Base-Backbone interact. energy: -1.674 local terms energy: -690.570555 where: bonds (distance) C4'-P energy: -122.992 bonds (distance) P-C4' energy: -116.542 flat angles C4'-P-C4' energy: -152.401 flat angles P-C4'-P energy: -92.670 tors. eta vs tors. theta energy: -205.965 Dist. restrs. and SS energy: 1.228 (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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2272.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.818996 (E_RNA) where: Base-Base interactions energy: -1580.296 where: short stacking energy: -666.591 Base-Backbone interact. energy: -2.568 local terms energy: -690.955318 where: bonds (distance) C4'-P energy: -124.545 bonds (distance) P-C4' energy: -115.137 flat angles C4'-P-C4' energy: -141.253 flat angles P-C4'-P energy: -102.495 tors. eta vs tors. theta energy: -207.525 Dist. restrs. and SS energy: 1.455 (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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2169.648799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.648799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.623076 (E_RNA) where: Base-Base interactions energy: -1499.850 where: short stacking energy: -613.459 Base-Backbone interact. energy: -3.307 local terms energy: -668.465426 where: bonds (distance) C4'-P energy: -119.039 bonds (distance) P-C4' energy: -127.065 flat angles C4'-P-C4' energy: -136.225 flat angles P-C4'-P energy: -92.307 tors. eta vs tors. theta energy: -193.830 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2083.728618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.728618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.380793 (E_RNA) where: Base-Base interactions energy: -1419.988 where: short stacking energy: -604.495 Base-Backbone interact. energy: -3.435 local terms energy: -661.957273 where: bonds (distance) C4'-P energy: -99.449 bonds (distance) P-C4' energy: -133.677 flat angles C4'-P-C4' energy: -141.629 flat angles P-C4'-P energy: -99.994 tors. eta vs tors. theta energy: -187.207 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1992.770004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.770004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.506148 (E_RNA) where: Base-Base interactions energy: -1356.457 where: short stacking energy: -579.984 Base-Backbone interact. energy: -2.218 local terms energy: -635.830959 where: bonds (distance) C4'-P energy: -113.915 bonds (distance) P-C4' energy: -114.537 flat angles C4'-P-C4' energy: -129.246 flat angles P-C4'-P energy: -99.888 tors. eta vs tors. theta energy: -178.245 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1955.890910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.890910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.552833 (E_RNA) where: Base-Base interactions energy: -1365.667 where: short stacking energy: -561.122 Base-Backbone interact. energy: 2.071 local terms energy: -593.956902 where: bonds (distance) C4'-P energy: -103.547 bonds (distance) P-C4' energy: -117.180 flat angles C4'-P-C4' energy: -125.612 flat angles P-C4'-P energy: -78.280 tors. eta vs tors. theta energy: -169.338 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1869.853041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.853041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.251873 (E_RNA) where: Base-Base interactions energy: -1279.989 where: short stacking energy: -530.804 Base-Backbone interact. energy: -0.437 local terms energy: -593.825919 where: bonds (distance) C4'-P energy: -104.745 bonds (distance) P-C4' energy: -116.285 flat angles C4'-P-C4' energy: -128.980 flat angles P-C4'-P energy: -87.403 tors. eta vs tors. theta energy: -156.413 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1746.911157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.911157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.816336 (E_RNA) where: Base-Base interactions energy: -1201.230 where: short stacking energy: -523.092 Base-Backbone interact. energy: -0.861 local terms energy: -555.725945 where: bonds (distance) C4'-P energy: -113.380 bonds (distance) P-C4' energy: -89.600 flat angles C4'-P-C4' energy: -110.349 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -151.951 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1706.331977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.331977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.457237 (E_RNA) where: Base-Base interactions energy: -1201.893 where: short stacking energy: -511.913 Base-Backbone interact. energy: -2.888 local terms energy: -504.676291 where: bonds (distance) C4'-P energy: -94.446 bonds (distance) P-C4' energy: -100.814 flat angles C4'-P-C4' energy: -117.795 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -137.581 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1620.715669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.715669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.941733 (E_RNA) where: Base-Base interactions energy: -1142.536 where: short stacking energy: -481.280 Base-Backbone interact. energy: -2.724 local terms energy: -480.682109 where: bonds (distance) C4'-P energy: -87.048 bonds (distance) P-C4' energy: -88.849 flat angles C4'-P-C4' energy: -105.395 flat angles P-C4'-P energy: -82.716 tors. eta vs tors. theta energy: -116.674 Dist. restrs. and SS energy: 5.226 (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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2292.953002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.191278 (E_RNA) where: Base-Base interactions energy: -1610.995 where: short stacking energy: -678.366 Base-Backbone interact. energy: -3.340 local terms energy: -679.856230 where: bonds (distance) C4'-P energy: -115.051 bonds (distance) P-C4' energy: -124.455 flat angles C4'-P-C4' energy: -148.920 flat angles P-C4'-P energy: -90.177 tors. eta vs tors. theta energy: -201.253 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2255.173697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.173697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.944642 (E_RNA) where: Base-Base interactions energy: -1553.592 where: short stacking energy: -644.766 Base-Backbone interact. energy: -0.251 local terms energy: -704.101907 where: bonds (distance) C4'-P energy: -128.969 bonds (distance) P-C4' energy: -123.999 flat angles C4'-P-C4' energy: -147.846 flat angles P-C4'-P energy: -96.386 tors. eta vs tors. theta energy: -206.902 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2160.242264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.242264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.908730 (E_RNA) where: Base-Base interactions energy: -1492.766 where: short stacking energy: -631.034 Base-Backbone interact. energy: -1.817 local terms energy: -668.325802 where: bonds (distance) C4'-P energy: -119.968 bonds (distance) P-C4' energy: -128.172 flat angles C4'-P-C4' energy: -141.509 flat angles P-C4'-P energy: -99.319 tors. eta vs tors. theta energy: -179.357 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2043.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.254010 (E_RNA) where: Base-Base interactions energy: -1408.890 where: short stacking energy: -600.846 Base-Backbone interact. energy: 2.093 local terms energy: -638.456482 where: bonds (distance) C4'-P energy: -118.782 bonds (distance) P-C4' energy: -116.074 flat angles C4'-P-C4' energy: -136.293 flat angles P-C4'-P energy: -89.213 tors. eta vs tors. theta energy: -178.094 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2028.038711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.038711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.391302 (E_RNA) where: Base-Base interactions energy: -1418.522 where: short stacking energy: -563.677 Base-Backbone interact. energy: 1.860 local terms energy: -613.729214 where: bonds (distance) C4'-P energy: -98.749 bonds (distance) P-C4' energy: -119.549 flat angles C4'-P-C4' energy: -138.827 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -172.003 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1920.028095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.028095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.204829 (E_RNA) where: Base-Base interactions energy: -1328.002 where: short stacking energy: -559.976 Base-Backbone interact. energy: -3.226 local terms energy: -590.976602 where: bonds (distance) C4'-P energy: -112.930 bonds (distance) P-C4' energy: -99.023 flat angles C4'-P-C4' energy: -142.597 flat angles P-C4'-P energy: -74.503 tors. eta vs tors. theta energy: -161.923 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1882.143156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.143156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.795033 (E_RNA) where: Base-Base interactions energy: -1283.106 where: short stacking energy: -537.882 Base-Backbone interact. energy: -0.755 local terms energy: -599.933521 where: bonds (distance) C4'-P energy: -114.033 bonds (distance) P-C4' energy: -122.189 flat angles C4'-P-C4' energy: -116.576 flat angles P-C4'-P energy: -87.520 tors. eta vs tors. theta energy: -159.616 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1741.553513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.553513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.162204 (E_RNA) where: Base-Base interactions energy: -1216.084 where: short stacking energy: -517.246 Base-Backbone interact. energy: 4.211 local terms energy: -532.288522 where: bonds (distance) C4'-P energy: -93.518 bonds (distance) P-C4' energy: -93.755 flat angles C4'-P-C4' energy: -120.687 flat angles P-C4'-P energy: -75.500 tors. eta vs tors. theta energy: -148.829 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1712.124844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.124844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.199518 (E_RNA) where: Base-Base interactions energy: -1178.093 where: short stacking energy: -488.986 Base-Backbone interact. energy: -0.042 local terms energy: -536.064519 where: bonds (distance) C4'-P energy: -102.492 bonds (distance) P-C4' energy: -98.853 flat angles C4'-P-C4' energy: -118.021 flat angles P-C4'-P energy: -94.689 tors. eta vs tors. theta energy: -122.010 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1626.069900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.069900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.312504 (E_RNA) where: Base-Base interactions energy: -1137.872 where: short stacking energy: -465.054 Base-Backbone interact. energy: -2.431 local terms energy: -489.009995 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -104.437 flat angles C4'-P-C4' energy: -93.468 flat angles P-C4'-P energy: -79.651 tors. eta vs tors. theta energy: -131.182 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2299.310504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.310504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.807286 (E_RNA) where: Base-Base interactions energy: -1591.061 where: short stacking energy: -677.330 Base-Backbone interact. energy: -3.531 local terms energy: -706.215416 where: bonds (distance) C4'-P energy: -127.614 bonds (distance) P-C4' energy: -127.254 flat angles C4'-P-C4' energy: -143.278 flat angles P-C4'-P energy: -97.399 tors. eta vs tors. theta energy: -210.670 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2248.276272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.276272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.707315 (E_RNA) where: Base-Base interactions energy: -1566.622 where: short stacking energy: -632.947 Base-Backbone interact. energy: 0.479 local terms energy: -683.563994 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -144.391 flat angles P-C4'-P energy: -96.976 tors. eta vs tors. theta energy: -200.900 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2171.352396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.352396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.154114 (E_RNA) where: Base-Base interactions energy: -1504.839 where: short stacking energy: -618.396 Base-Backbone interact. energy: 0.319 local terms energy: -667.634511 where: bonds (distance) C4'-P energy: -114.534 bonds (distance) P-C4' energy: -128.809 flat angles C4'-P-C4' energy: -136.654 flat angles P-C4'-P energy: -93.490 tors. eta vs tors. theta energy: -194.146 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2048.985317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.985317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.452203 (E_RNA) where: Base-Base interactions energy: -1419.337 where: short stacking energy: -592.037 Base-Backbone interact. energy: -0.487 local terms energy: -630.628447 where: bonds (distance) C4'-P energy: -108.749 bonds (distance) P-C4' energy: -116.999 flat angles C4'-P-C4' energy: -133.608 flat angles P-C4'-P energy: -91.560 tors. eta vs tors. theta energy: -179.712 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2087.843841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.843841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.813104 (E_RNA) where: Base-Base interactions energy: -1443.460 where: short stacking energy: -590.662 Base-Backbone interact. energy: -1.242 local terms energy: -645.111519 where: bonds (distance) C4'-P energy: -113.497 bonds (distance) P-C4' energy: -127.395 flat angles C4'-P-C4' energy: -128.675 flat angles P-C4'-P energy: -90.849 tors. eta vs tors. theta energy: -184.695 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1936.524479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.524479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.486886 (E_RNA) where: Base-Base interactions energy: -1317.104 where: short stacking energy: -549.556 Base-Backbone interact. energy: -1.015 local terms energy: -620.367472 where: bonds (distance) C4'-P energy: -117.369 bonds (distance) P-C4' energy: -122.501 flat angles C4'-P-C4' energy: -139.400 flat angles P-C4'-P energy: -82.876 tors. eta vs tors. theta energy: -158.221 Dist. restrs. and SS energy: 1.962 (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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1853.972684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.972684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.655012 (E_RNA) where: Base-Base interactions energy: -1255.011 where: short stacking energy: -545.887 Base-Backbone interact. energy: -1.455 local terms energy: -600.189107 where: bonds (distance) C4'-P energy: -112.549 bonds (distance) P-C4' energy: -124.052 flat angles C4'-P-C4' energy: -112.913 flat angles P-C4'-P energy: -93.157 tors. eta vs tors. theta energy: -157.519 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1800.626058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.626058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.319309 (E_RNA) where: Base-Base interactions energy: -1261.008 where: short stacking energy: -526.736 Base-Backbone interact. energy: -0.652 local terms energy: -541.659353 where: bonds (distance) C4'-P energy: -99.193 bonds (distance) P-C4' energy: -102.604 flat angles C4'-P-C4' energy: -119.071 flat angles P-C4'-P energy: -73.505 tors. eta vs tors. theta energy: -147.287 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1657.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.206145 (E_RNA) where: Base-Base interactions energy: -1150.684 where: short stacking energy: -478.074 Base-Backbone interact. energy: 0.193 local terms energy: -509.715607 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -101.983 flat angles C4'-P-C4' energy: -118.311 flat angles P-C4'-P energy: -74.417 tors. eta vs tors. theta energy: -130.933 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1618.054802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.054802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.871547 (E_RNA) where: Base-Base interactions energy: -1122.122 where: short stacking energy: -485.320 Base-Backbone interact. energy: -2.925 local terms energy: -497.824687 where: bonds (distance) C4'-P energy: -101.910 bonds (distance) P-C4' energy: -93.378 flat angles C4'-P-C4' energy: -107.902 flat angles P-C4'-P energy: -63.843 tors. eta vs tors. theta energy: -130.792 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2321.733887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.733887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.258532 (E_RNA) where: Base-Base interactions energy: -1596.386 where: short stacking energy: -684.359 Base-Backbone interact. energy: -3.284 local terms energy: -725.588322 where: bonds (distance) C4'-P energy: -134.310 bonds (distance) P-C4' energy: -133.794 flat angles C4'-P-C4' energy: -152.276 flat angles P-C4'-P energy: -95.122 tors. eta vs tors. theta energy: -210.087 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2252.723346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.723346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.070011 (E_RNA) where: Base-Base interactions energy: -1575.542 where: short stacking energy: -661.636 Base-Backbone interact. energy: -0.493 local terms energy: -680.035138 where: bonds (distance) C4'-P energy: -108.310 bonds (distance) P-C4' energy: -129.828 flat angles C4'-P-C4' energy: -143.486 flat angles P-C4'-P energy: -109.818 tors. eta vs tors. theta energy: -188.593 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2173.528980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.528980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.569948 (E_RNA) where: Base-Base interactions energy: -1506.708 where: short stacking energy: -647.702 Base-Backbone interact. energy: -3.429 local terms energy: -664.433439 where: bonds (distance) C4'-P energy: -118.016 bonds (distance) P-C4' energy: -117.463 flat angles C4'-P-C4' energy: -141.968 flat angles P-C4'-P energy: -96.279 tors. eta vs tors. theta energy: -190.706 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2125.894784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.894784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.704036 (E_RNA) where: Base-Base interactions energy: -1485.181 where: short stacking energy: -617.672 Base-Backbone interact. energy: -3.607 local terms energy: -638.915684 where: bonds (distance) C4'-P energy: -108.211 bonds (distance) P-C4' energy: -116.615 flat angles C4'-P-C4' energy: -133.298 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -192.546 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1965.547356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.547356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.360252 (E_RNA) where: Base-Base interactions energy: -1355.661 where: short stacking energy: -562.241 Base-Backbone interact. energy: -2.885 local terms energy: -608.814536 where: bonds (distance) C4'-P energy: -105.958 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -130.816 flat angles P-C4'-P energy: -96.296 tors. eta vs tors. theta energy: -164.649 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1911.907097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.907097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.329791 (E_RNA) where: Base-Base interactions energy: -1336.427 where: short stacking energy: -544.458 Base-Backbone interact. energy: -2.550 local terms energy: -575.352263 where: bonds (distance) C4'-P energy: -110.544 bonds (distance) P-C4' energy: -84.548 flat angles C4'-P-C4' energy: -136.315 flat angles P-C4'-P energy: -82.219 tors. eta vs tors. theta energy: -161.726 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1798.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.678976 (E_RNA) where: Base-Base interactions energy: -1258.175 where: short stacking energy: -554.809 Base-Backbone interact. energy: -0.644 local terms energy: -541.860495 where: bonds (distance) C4'-P energy: -99.040 bonds (distance) P-C4' energy: -93.908 flat angles C4'-P-C4' energy: -122.975 flat angles P-C4'-P energy: -84.905 tors. eta vs tors. theta energy: -141.033 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1773.472740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.886488 (E_RNA) where: Base-Base interactions energy: -1253.038 where: short stacking energy: -539.325 Base-Backbone interact. energy: -1.378 local terms energy: -522.470814 where: bonds (distance) C4'-P energy: -93.691 bonds (distance) P-C4' energy: -92.639 flat angles C4'-P-C4' energy: -112.075 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: -141.528 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: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1655.512921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.512921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.560084 (E_RNA) where: Base-Base interactions energy: -1160.004 where: short stacking energy: -462.686 Base-Backbone interact. energy: -3.884 local terms energy: -494.672019 where: bonds (distance) C4'-P energy: -107.786 bonds (distance) P-C4' energy: -103.326 flat angles C4'-P-C4' energy: -97.423 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -122.795 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1604.514640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.514640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.702877 (E_RNA) where: Base-Base interactions energy: -1100.472 where: short stacking energy: -432.898 Base-Backbone interact. energy: -2.022 local terms energy: -504.208995 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -108.399 flat angles C4'-P-C4' energy: -102.333 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2303.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.907243 (E_RNA) where: Base-Base interactions energy: -1603.841 where: short stacking energy: -687.230 Base-Backbone interact. energy: -4.437 local terms energy: -697.628498 where: bonds (distance) C4'-P energy: -119.756 bonds (distance) P-C4' energy: -121.714 flat angles C4'-P-C4' energy: -148.265 flat angles P-C4'-P energy: -97.248 tors. eta vs tors. theta energy: -210.645 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2271.587073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.587073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.374486 (E_RNA) where: Base-Base interactions energy: -1595.083 where: short stacking energy: -655.050 Base-Backbone interact. energy: -5.881 local terms energy: -672.410561 where: bonds (distance) C4'-P energy: -117.013 bonds (distance) P-C4' energy: -120.350 flat angles C4'-P-C4' energy: -149.373 flat angles P-C4'-P energy: -92.469 tors. eta vs tors. theta energy: -193.205 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: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2182.335907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.335907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.759295 (E_RNA) where: Base-Base interactions energy: -1500.645 where: short stacking energy: -666.011 Base-Backbone interact. energy: -2.448 local terms energy: -681.666797 where: bonds (distance) C4'-P energy: -111.225 bonds (distance) P-C4' energy: -112.892 flat angles C4'-P-C4' energy: -146.787 flat angles P-C4'-P energy: -106.907 tors. eta vs tors. theta energy: -203.856 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2134.257489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.257489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.860125 (E_RNA) where: Base-Base interactions energy: -1464.165 where: short stacking energy: -620.668 Base-Backbone interact. energy: -1.276 local terms energy: -671.419010 where: bonds (distance) C4'-P energy: -117.055 bonds (distance) P-C4' energy: -122.025 flat angles C4'-P-C4' energy: -143.903 flat angles P-C4'-P energy: -89.454 tors. eta vs tors. theta energy: -198.982 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2017.160673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.160673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.694908 (E_RNA) where: Base-Base interactions energy: -1368.507 where: short stacking energy: -580.289 Base-Backbone interact. energy: -0.419 local terms energy: -650.768384 where: bonds (distance) C4'-P energy: -124.764 bonds (distance) P-C4' energy: -117.239 flat angles C4'-P-C4' energy: -136.064 flat angles P-C4'-P energy: -91.646 tors. eta vs tors. theta energy: -181.055 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1923.837932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.837932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.529524 (E_RNA) where: Base-Base interactions energy: -1326.149 where: short stacking energy: -558.779 Base-Backbone interact. energy: -1.461 local terms energy: -597.919171 where: bonds (distance) C4'-P energy: -103.446 bonds (distance) P-C4' energy: -119.538 flat angles C4'-P-C4' energy: -119.293 flat angles P-C4'-P energy: -85.014 tors. eta vs tors. theta energy: -170.629 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1819.389601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.389601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.212246 (E_RNA) where: Base-Base interactions energy: -1246.725 where: short stacking energy: -508.982 Base-Backbone interact. energy: -4.019 local terms energy: -570.468014 where: bonds (distance) C4'-P energy: -113.370 bonds (distance) P-C4' energy: -102.593 flat angles C4'-P-C4' energy: -122.691 flat angles P-C4'-P energy: -82.836 tors. eta vs tors. theta energy: -148.978 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1766.278972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.278972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.674441 (E_RNA) where: Base-Base interactions energy: -1216.419 where: short stacking energy: -513.982 Base-Backbone interact. energy: -0.625 local terms energy: -551.629551 where: bonds (distance) C4'-P energy: -110.248 bonds (distance) P-C4' energy: -98.805 flat angles C4'-P-C4' energy: -132.092 flat angles P-C4'-P energy: -65.745 tors. eta vs tors. theta energy: -144.740 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1684.317213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.317213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.153343 (E_RNA) where: Base-Base interactions energy: -1152.955 where: short stacking energy: -484.261 Base-Backbone interact. energy: -3.292 local terms energy: -530.905754 where: bonds (distance) C4'-P energy: -110.603 bonds (distance) P-C4' energy: -101.797 flat angles C4'-P-C4' energy: -113.283 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -133.084 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1626.965331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.965331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.608008 (E_RNA) where: Base-Base interactions energy: -1126.346 where: short stacking energy: -474.005 Base-Backbone interact. energy: -1.963 local terms energy: -506.299278 where: bonds (distance) C4'-P energy: -85.580 bonds (distance) P-C4' energy: -99.614 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -80.297 tors. eta vs tors. theta energy: -131.742 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2284.700670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.700670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.466123 (E_RNA) where: Base-Base interactions energy: -1581.686 where: short stacking energy: -659.522 Base-Backbone interact. energy: -1.691 local terms energy: -703.089014 where: bonds (distance) C4'-P energy: -125.799 bonds (distance) P-C4' energy: -130.230 flat angles C4'-P-C4' energy: -149.566 flat angles P-C4'-P energy: -99.039 tors. eta vs tors. theta energy: -198.455 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2254.262336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.262336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.067060 (E_RNA) where: Base-Base interactions energy: -1566.249 where: short stacking energy: -660.740 Base-Backbone interact. energy: -3.095 local terms energy: -686.722992 where: bonds (distance) C4'-P energy: -101.927 bonds (distance) P-C4' energy: -124.568 flat angles C4'-P-C4' energy: -155.359 flat angles P-C4'-P energy: -107.855 tors. eta vs tors. theta energy: -197.014 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2197.319629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.319629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.215502 (E_RNA) where: Base-Base interactions energy: -1520.119 where: short stacking energy: -658.629 Base-Backbone interact. energy: -3.000 local terms energy: -676.095882 where: bonds (distance) C4'-P energy: -121.303 bonds (distance) P-C4' energy: -119.394 flat angles C4'-P-C4' energy: -138.257 flat angles P-C4'-P energy: -91.191 tors. eta vs tors. theta energy: -205.951 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2100.929429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.929429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.698303 (E_RNA) where: Base-Base interactions energy: -1439.888 where: short stacking energy: -611.338 Base-Backbone interact. energy: -3.351 local terms energy: -661.458571 where: bonds (distance) C4'-P energy: -125.598 bonds (distance) P-C4' energy: -112.796 flat angles C4'-P-C4' energy: -132.642 flat angles P-C4'-P energy: -98.932 tors. eta vs tors. theta energy: -191.491 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1994.482697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.482697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.429456 (E_RNA) where: Base-Base interactions energy: -1382.793 where: short stacking energy: -579.383 Base-Backbone interact. energy: -1.673 local terms energy: -610.964122 where: bonds (distance) C4'-P energy: -115.996 bonds (distance) P-C4' energy: -112.320 flat angles C4'-P-C4' energy: -128.770 flat angles P-C4'-P energy: -85.408 tors. eta vs tors. theta energy: -168.469 Dist. restrs. and SS energy: 0.947 (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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1948.476887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.476887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.609998 (E_RNA) where: Base-Base interactions energy: -1355.826 where: short stacking energy: -562.159 Base-Backbone interact. energy: -1.919 local terms energy: -591.865056 where: bonds (distance) C4'-P energy: -116.638 bonds (distance) P-C4' energy: -121.811 flat angles C4'-P-C4' energy: -121.328 flat angles P-C4'-P energy: -68.619 tors. eta vs tors. theta energy: -163.469 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1818.336212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.336212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.408329 (E_RNA) where: Base-Base interactions energy: -1262.756 where: short stacking energy: -517.627 Base-Backbone interact. energy: -0.934 local terms energy: -557.718284 where: bonds (distance) C4'-P energy: -103.698 bonds (distance) P-C4' energy: -106.596 flat angles C4'-P-C4' energy: -120.315 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -151.467 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1729.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.797656 (E_RNA) where: Base-Base interactions energy: -1204.813 where: short stacking energy: -492.189 Base-Backbone interact. energy: -3.886 local terms energy: -526.098335 where: bonds (distance) C4'-P energy: -98.609 bonds (distance) P-C4' energy: -96.704 flat angles C4'-P-C4' energy: -115.132 flat angles P-C4'-P energy: -68.653 tors. eta vs tors. theta energy: -147.000 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1693.619634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.619634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.585807 (E_RNA) where: Base-Base interactions energy: -1215.924 where: short stacking energy: -507.010 Base-Backbone interact. energy: -1.112 local terms energy: -478.549855 where: bonds (distance) C4'-P energy: -82.943 bonds (distance) P-C4' energy: -87.155 flat angles C4'-P-C4' energy: -117.188 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -133.026 Dist. restrs. and SS energy: 1.966 (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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1621.500862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.500862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.328684 (E_RNA) where: Base-Base interactions energy: -1128.971 where: short stacking energy: -455.207 Base-Backbone interact. energy: -1.764 local terms energy: -493.593458 where: bonds (distance) C4'-P energy: -95.232 bonds (distance) P-C4' energy: -105.551 flat angles C4'-P-C4' energy: -102.895 flat angles P-C4'-P energy: -71.862 tors. eta vs tors. theta energy: -118.053 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2298.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.573781 (E_RNA) where: Base-Base interactions energy: -1599.302 where: short stacking energy: -678.353 Base-Backbone interact. energy: -2.156 local terms energy: -698.115838 where: bonds (distance) C4'-P energy: -128.907 bonds (distance) P-C4' energy: -126.446 flat angles C4'-P-C4' energy: -144.170 flat angles P-C4'-P energy: -88.689 tors. eta vs tors. theta energy: -209.905 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2240.853086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.853086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.921857 (E_RNA) where: Base-Base interactions energy: -1553.421 where: short stacking energy: -648.179 Base-Backbone interact. energy: -1.273 local terms energy: -689.227019 where: bonds (distance) C4'-P energy: -123.923 bonds (distance) P-C4' energy: -120.821 flat angles C4'-P-C4' energy: -140.568 flat angles P-C4'-P energy: -102.345 tors. eta vs tors. theta energy: -201.569 Dist. restrs. and SS energy: 3.069 (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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2182.558881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.558881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.728050 (E_RNA) where: Base-Base interactions energy: -1512.983 where: short stacking energy: -628.914 Base-Backbone interact. energy: -4.045 local terms energy: -667.699524 where: bonds (distance) C4'-P energy: -120.712 bonds (distance) P-C4' energy: -115.215 flat angles C4'-P-C4' energy: -145.158 flat angles P-C4'-P energy: -92.534 tors. eta vs tors. theta energy: -194.081 Dist. restrs. and SS energy: 2.169 (S_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: 182 Temperature: 1.050000 Total energy: -2095.582197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.582197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.466120 (E_RNA) where: Base-Base interactions energy: -1452.542 where: short stacking energy: -617.418 Base-Backbone interact. energy: -1.170 local terms energy: -643.753966 where: bonds (distance) C4'-P energy: -114.303 bonds (distance) P-C4' energy: -119.609 flat angles C4'-P-C4' energy: -125.749 flat angles P-C4'-P energy: -97.700 tors. eta vs tors. theta energy: -186.392 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1993.743313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.743313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.865302 (E_RNA) where: Base-Base interactions energy: -1379.598 where: short stacking energy: -585.835 Base-Backbone interact. energy: -2.199 local terms energy: -614.067901 where: bonds (distance) C4'-P energy: -108.411 bonds (distance) P-C4' energy: -129.147 flat angles C4'-P-C4' energy: -126.684 flat angles P-C4'-P energy: -83.239 tors. eta vs tors. theta energy: -166.588 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1950.892583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.892583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.104953 (E_RNA) where: Base-Base interactions energy: -1347.355 where: short stacking energy: -548.314 Base-Backbone interact. energy: -0.462 local terms energy: -606.288292 where: bonds (distance) C4'-P energy: -104.434 bonds (distance) P-C4' energy: -101.046 flat angles C4'-P-C4' energy: -132.385 flat angles P-C4'-P energy: -93.131 tors. eta vs tors. theta energy: -175.292 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. 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: -1861.216675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.216675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.137052 (E_RNA) where: Base-Base interactions energy: -1274.971 where: short stacking energy: -529.714 Base-Backbone interact. energy: -2.760 local terms energy: -587.405720 where: bonds (distance) C4'-P energy: -97.942 bonds (distance) P-C4' energy: -115.652 flat angles C4'-P-C4' energy: -130.037 flat angles P-C4'-P energy: -86.847 tors. eta vs tors. theta energy: -156.928 Dist. restrs. and SS energy: 3.920 (S_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: -1806.021792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.021792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.647303 (E_RNA) where: Base-Base interactions energy: -1232.828 where: short stacking energy: -524.222 Base-Backbone interact. energy: -0.264 local terms energy: -576.555741 where: bonds (distance) C4'-P energy: -97.371 bonds (distance) P-C4' energy: -102.654 flat angles C4'-P-C4' energy: -129.747 flat angles P-C4'-P energy: -96.029 tors. eta vs tors. theta energy: -150.755 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1682.183950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.741608 (E_RNA) where: Base-Base interactions energy: -1166.136 where: short stacking energy: -477.445 Base-Backbone interact. energy: 1.183 local terms energy: -519.788652 where: bonds (distance) C4'-P energy: -93.157 bonds (distance) P-C4' energy: -87.099 flat angles C4'-P-C4' energy: -129.816 flat angles P-C4'-P energy: -78.411 tors. eta vs tors. theta energy: -131.306 Dist. restrs. and SS energy: 2.558 (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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1639.158509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.158509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.820616 (E_RNA) where: Base-Base interactions energy: -1155.893 where: short stacking energy: -453.068 Base-Backbone interact. energy: 0.881 local terms energy: -489.808540 where: bonds (distance) C4'-P energy: -99.631 bonds (distance) P-C4' energy: -106.620 flat angles C4'-P-C4' energy: -107.142 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -116.890 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2321.028585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.028585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.237681 (E_RNA) where: Base-Base interactions energy: -1607.387 where: short stacking energy: -679.180 Base-Backbone interact. energy: -3.492 local terms energy: -712.358713 where: bonds (distance) C4'-P energy: -123.272 bonds (distance) P-C4' energy: -123.895 flat angles C4'-P-C4' energy: -153.464 flat angles P-C4'-P energy: -101.093 tors. eta vs tors. theta energy: -210.635 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2270.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.513021 (E_RNA) where: Base-Base interactions energy: -1544.964 where: short stacking energy: -650.056 Base-Backbone interact. energy: -6.779 local terms energy: -720.770284 where: bonds (distance) C4'-P energy: -133.485 bonds (distance) P-C4' energy: -132.740 flat angles C4'-P-C4' energy: -149.377 flat angles P-C4'-P energy: -100.954 tors. eta vs tors. theta energy: -204.215 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2173.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.644683 (E_RNA) where: Base-Base interactions energy: -1506.285 where: short stacking energy: -633.401 Base-Backbone interact. energy: -3.595 local terms energy: -666.764438 where: bonds (distance) C4'-P energy: -110.431 bonds (distance) P-C4' energy: -125.260 flat angles C4'-P-C4' energy: -133.670 flat angles P-C4'-P energy: -97.718 tors. eta vs tors. theta energy: -199.686 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2103.077050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.077050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.246479 (E_RNA) where: Base-Base interactions energy: -1448.300 where: short stacking energy: -626.922 Base-Backbone interact. energy: -3.881 local terms energy: -653.065379 where: bonds (distance) C4'-P energy: -113.035 bonds (distance) P-C4' energy: -116.549 flat angles C4'-P-C4' energy: -138.330 flat angles P-C4'-P energy: -91.028 tors. eta vs tors. theta energy: -194.123 Dist. restrs. and SS energy: 2.169 (S_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: -1989.329034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.329034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.468813 (E_RNA) where: Base-Base interactions energy: -1376.703 where: short stacking energy: -577.466 Base-Backbone interact. energy: 0.343 local terms energy: -615.108823 where: bonds (distance) C4'-P energy: -106.641 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -133.174 flat angles P-C4'-P energy: -90.766 tors. eta vs tors. theta energy: -166.250 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1846.360852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.360852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.655151 (E_RNA) where: Base-Base interactions energy: -1282.976 where: short stacking energy: -538.094 Base-Backbone interact. energy: -0.932 local terms energy: -567.746292 where: bonds (distance) C4'-P energy: -99.842 bonds (distance) P-C4' energy: -120.401 flat angles C4'-P-C4' energy: -128.513 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -146.333 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1963.828857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.828857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.035010 (E_RNA) where: Base-Base interactions energy: -1378.082 where: short stacking energy: -600.028 Base-Backbone interact. energy: -1.981 local terms energy: -585.971321 where: bonds (distance) C4'-P energy: -95.741 bonds (distance) P-C4' energy: -114.842 flat angles C4'-P-C4' energy: -126.482 flat angles P-C4'-P energy: -84.168 tors. eta vs tors. theta energy: -164.738 Dist. restrs. and SS energy: 2.206 (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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1758.102129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.102129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.767666 (E_RNA) where: Base-Base interactions energy: -1216.651 where: short stacking energy: -498.071 Base-Backbone interact. energy: 3.369 local terms energy: -546.485717 where: bonds (distance) C4'-P energy: -90.818 bonds (distance) P-C4' energy: -124.556 flat angles C4'-P-C4' energy: -116.738 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -144.700 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1678.910541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.910541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.785556 (E_RNA) where: Base-Base interactions energy: -1142.852 where: short stacking energy: -467.742 Base-Backbone interact. energy: 5.187 local terms energy: -543.120307 where: bonds (distance) C4'-P energy: -100.636 bonds (distance) P-C4' energy: -119.566 flat angles C4'-P-C4' energy: -115.592 flat angles P-C4'-P energy: -70.258 tors. eta vs tors. theta energy: -137.069 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1632.271265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.271265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.351288 (E_RNA) where: Base-Base interactions energy: -1130.021 where: short stacking energy: -478.386 Base-Backbone interact. energy: 4.651 local terms energy: -511.981087 where: bonds (distance) C4'-P energy: -98.573 bonds (distance) P-C4' energy: -82.893 flat angles C4'-P-C4' energy: -119.926 flat angles P-C4'-P energy: -72.989 tors. eta vs tors. theta energy: -137.600 Dist. restrs. and SS energy: 5.080 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2301.510433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.510433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.813194 (E_RNA) where: Base-Base interactions energy: -1605.725 where: short stacking energy: -672.258 Base-Backbone interact. energy: -0.932 local terms energy: -696.156250 where: bonds (distance) C4'-P energy: -124.873 bonds (distance) P-C4' energy: -137.462 flat angles C4'-P-C4' energy: -148.109 flat angles P-C4'-P energy: -96.502 tors. eta vs tors. theta energy: -189.211 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2237.965259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.965259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.017432 (E_RNA) where: Base-Base interactions energy: -1556.450 where: short stacking energy: -649.632 Base-Backbone interact. energy: 5.077 local terms energy: -688.644557 where: bonds (distance) C4'-P energy: -117.983 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -150.292 flat angles P-C4'-P energy: -99.474 tors. eta vs tors. theta energy: -195.996 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2173.258451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.258451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.739494 (E_RNA) where: Base-Base interactions energy: -1483.004 where: short stacking energy: -638.823 Base-Backbone interact. energy: -2.875 local terms energy: -689.861174 where: bonds (distance) C4'-P energy: -126.698 bonds (distance) P-C4' energy: -124.341 flat angles C4'-P-C4' energy: -142.772 flat angles P-C4'-P energy: -102.574 tors. eta vs tors. theta energy: -193.476 Dist. restrs. and SS energy: 2.481 (S_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: 184 Temperature: 1.050000 Total energy: -2095.786671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.786671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.845982 (E_RNA) where: Base-Base interactions energy: -1454.344 where: short stacking energy: -607.809 Base-Backbone interact. energy: 4.053 local terms energy: -647.554607 where: bonds (distance) C4'-P energy: -106.850 bonds (distance) P-C4' energy: -111.729 flat angles C4'-P-C4' energy: -143.149 flat angles P-C4'-P energy: -96.099 tors. eta vs tors. theta energy: -189.726 Dist. restrs. and SS energy: 2.059 (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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1973.169527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.169527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.946028 (E_RNA) where: Base-Base interactions energy: -1342.256 where: short stacking energy: -565.699 Base-Backbone interact. energy: -1.149 local terms energy: -631.540669 where: bonds (distance) C4'-P energy: -108.723 bonds (distance) P-C4' energy: -125.329 flat angles C4'-P-C4' energy: -132.416 flat angles P-C4'-P energy: -95.713 tors. eta vs tors. theta energy: -169.359 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1901.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.448374 (E_RNA) where: Base-Base interactions energy: -1307.134 where: short stacking energy: -542.688 Base-Backbone interact. energy: -0.737 local terms energy: -595.577354 where: bonds (distance) C4'-P energy: -106.933 bonds (distance) P-C4' energy: -108.510 flat angles C4'-P-C4' energy: -133.601 flat angles P-C4'-P energy: -80.968 tors. eta vs tors. theta energy: -165.565 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1861.160777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.160777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.069832 (E_RNA) where: Base-Base interactions energy: -1278.964 where: short stacking energy: -547.823 Base-Backbone interact. energy: -1.679 local terms energy: -583.426602 where: bonds (distance) C4'-P energy: -121.426 bonds (distance) P-C4' energy: -100.191 flat angles C4'-P-C4' energy: -135.905 flat angles P-C4'-P energy: -73.804 tors. eta vs tors. theta energy: -152.100 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1788.925075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.925075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.002585 (E_RNA) where: Base-Base interactions energy: -1251.741 where: short stacking energy: -537.821 Base-Backbone interact. energy: 1.874 local terms energy: -540.134918 where: bonds (distance) C4'-P energy: -84.117 bonds (distance) P-C4' energy: -92.973 flat angles C4'-P-C4' energy: -115.466 flat angles P-C4'-P energy: -91.952 tors. eta vs tors. theta energy: -155.627 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1672.899043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.899043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.182331 (E_RNA) where: Base-Base interactions energy: -1170.433 where: short stacking energy: -461.630 Base-Backbone interact. energy: 1.161 local terms energy: -505.909790 where: bonds (distance) C4'-P energy: -97.861 bonds (distance) P-C4' energy: -102.547 flat angles C4'-P-C4' energy: -112.106 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -133.443 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1617.459152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.459152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.650066 (E_RNA) where: Base-Base interactions energy: -1141.805 where: short stacking energy: -470.122 Base-Backbone interact. energy: 0.508 local terms energy: -484.352809 where: bonds (distance) C4'-P energy: -93.819 bonds (distance) P-C4' energy: -93.562 flat angles C4'-P-C4' energy: -98.029 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -135.755 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2320.425753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.425753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.814248 (E_RNA) where: Base-Base interactions energy: -1603.981 where: short stacking energy: -678.936 Base-Backbone interact. energy: -0.553 local terms energy: -717.279790 where: bonds (distance) C4'-P energy: -123.329 bonds (distance) P-C4' energy: -130.898 flat angles C4'-P-C4' energy: -147.252 flat angles P-C4'-P energy: -107.582 tors. eta vs tors. theta energy: -208.219 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2243.439101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.439101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.061507 (E_RNA) where: Base-Base interactions energy: -1553.218 where: short stacking energy: -650.504 Base-Backbone interact. energy: -3.902 local terms energy: -687.940928 where: bonds (distance) C4'-P energy: -135.786 bonds (distance) P-C4' energy: -114.793 flat angles C4'-P-C4' energy: -139.444 flat angles P-C4'-P energy: -106.653 tors. eta vs tors. theta energy: -191.265 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: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2186.693513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.693513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.348461 (E_RNA) where: Base-Base interactions energy: -1524.688 where: short stacking energy: -662.780 Base-Backbone interact. energy: -0.439 local terms energy: -664.221119 where: bonds (distance) C4'-P energy: -107.267 bonds (distance) P-C4' energy: -121.670 flat angles C4'-P-C4' energy: -136.187 flat angles P-C4'-P energy: -104.196 tors. eta vs tors. theta energy: -194.902 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2091.354590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.354590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.454400 (E_RNA) where: Base-Base interactions energy: -1460.599 where: short stacking energy: -636.603 Base-Backbone interact. energy: -1.563 local terms energy: -631.292832 where: bonds (distance) C4'-P energy: -118.256 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -137.242 flat angles P-C4'-P energy: -78.943 tors. eta vs tors. theta energy: -192.764 Dist. restrs. and SS energy: 2.100 (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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1981.458956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.458956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.921705 (E_RNA) where: Base-Base interactions energy: -1374.830 where: short stacking energy: -571.889 Base-Backbone interact. energy: -2.420 local terms energy: -606.671300 where: bonds (distance) C4'-P energy: -118.302 bonds (distance) P-C4' energy: -113.549 flat angles C4'-P-C4' energy: -128.382 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -161.622 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1920.740898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.740898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.585212 (E_RNA) where: Base-Base interactions energy: -1335.538 where: short stacking energy: -575.174 Base-Backbone interact. energy: -3.228 local terms energy: -583.819059 where: bonds (distance) C4'-P energy: -106.617 bonds (distance) P-C4' energy: -105.722 flat angles C4'-P-C4' energy: -128.990 flat angles P-C4'-P energy: -82.096 tors. eta vs tors. theta energy: -160.394 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1826.654897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.654897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.140200 (E_RNA) where: Base-Base interactions energy: -1267.022 where: short stacking energy: -524.043 Base-Backbone interact. energy: -1.908 local terms energy: -560.210121 where: bonds (distance) C4'-P energy: -95.111 bonds (distance) P-C4' energy: -108.075 flat angles C4'-P-C4' energy: -122.970 flat angles P-C4'-P energy: -81.777 tors. eta vs tors. theta energy: -152.276 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1796.549325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.549325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.265593 (E_RNA) where: Base-Base interactions energy: -1255.865 where: short stacking energy: -521.382 Base-Backbone interact. energy: -0.001 local terms energy: -543.399956 where: bonds (distance) C4'-P energy: -101.919 bonds (distance) P-C4' energy: -97.565 flat angles C4'-P-C4' energy: -126.650 flat angles P-C4'-P energy: -75.134 tors. eta vs tors. theta energy: -142.132 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1726.113060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.113060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.852082 (E_RNA) where: Base-Base interactions energy: -1217.902 where: short stacking energy: -495.469 Base-Backbone interact. energy: 0.452 local terms energy: -511.402356 where: bonds (distance) C4'-P energy: -89.280 bonds (distance) P-C4' energy: -104.143 flat angles C4'-P-C4' energy: -102.119 flat angles P-C4'-P energy: -67.940 tors. eta vs tors. theta energy: -147.920 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1658.765379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.765379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.673535 (E_RNA) where: Base-Base interactions energy: -1155.910 where: short stacking energy: -483.369 Base-Backbone interact. energy: 1.483 local terms energy: -511.246263 where: bonds (distance) C4'-P energy: -92.269 bonds (distance) P-C4' energy: -104.944 flat angles C4'-P-C4' energy: -114.404 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -128.303 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2326.258204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.258204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.676731 (E_RNA) where: Base-Base interactions energy: -1609.924 where: short stacking energy: -655.089 Base-Backbone interact. energy: -4.418 local terms energy: -713.334226 where: bonds (distance) C4'-P energy: -132.237 bonds (distance) P-C4' energy: -132.054 flat angles C4'-P-C4' energy: -143.966 flat angles P-C4'-P energy: -96.769 tors. eta vs tors. theta energy: -208.308 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2288.310246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.310246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.855205 (E_RNA) where: Base-Base interactions energy: -1599.787 where: short stacking energy: -668.492 Base-Backbone interact. energy: -4.713 local terms energy: -685.355493 where: bonds (distance) C4'-P energy: -115.437 bonds (distance) P-C4' energy: -132.037 flat angles C4'-P-C4' energy: -133.918 flat angles P-C4'-P energy: -93.757 tors. eta vs tors. theta energy: -210.206 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2207.424911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.424911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.327258 (E_RNA) where: Base-Base interactions energy: -1546.868 where: short stacking energy: -659.345 Base-Backbone interact. energy: -2.761 local terms energy: -659.698449 where: bonds (distance) C4'-P energy: -127.870 bonds (distance) P-C4' energy: -112.934 flat angles C4'-P-C4' energy: -136.034 flat angles P-C4'-P energy: -92.364 tors. eta vs tors. theta energy: -190.496 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2078.756554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.756554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.462790 (E_RNA) where: Base-Base interactions energy: -1419.220 where: short stacking energy: -603.554 Base-Backbone interact. energy: -0.849 local terms energy: -660.393737 where: bonds (distance) C4'-P energy: -119.460 bonds (distance) P-C4' energy: -126.723 flat angles C4'-P-C4' energy: -128.840 flat angles P-C4'-P energy: -94.465 tors. eta vs tors. theta energy: -190.905 Dist. restrs. and SS energy: 1.706 (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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2011.279618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.279618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.673307 (E_RNA) where: Base-Base interactions energy: -1409.820 where: short stacking energy: -609.240 Base-Backbone interact. energy: 3.636 local terms energy: -608.489252 where: bonds (distance) C4'-P energy: -103.202 bonds (distance) P-C4' energy: -111.039 flat angles C4'-P-C4' energy: -126.168 flat angles P-C4'-P energy: -87.179 tors. eta vs tors. theta energy: -180.900 Dist. restrs. and SS energy: 3.394 (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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1905.423644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.423644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.005523 (E_RNA) where: Base-Base interactions energy: -1297.774 where: short stacking energy: -535.701 Base-Backbone interact. energy: -0.607 local terms energy: -609.624724 where: bonds (distance) C4'-P energy: -110.429 bonds (distance) P-C4' energy: -122.933 flat angles C4'-P-C4' energy: -124.597 flat angles P-C4'-P energy: -86.855 tors. eta vs tors. theta energy: -164.810 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1853.959513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.889300 (E_RNA) where: Base-Base interactions energy: -1272.226 where: short stacking energy: -539.123 Base-Backbone interact. energy: -0.977 local terms energy: -582.685967 where: bonds (distance) C4'-P energy: -121.272 bonds (distance) P-C4' energy: -119.663 flat angles C4'-P-C4' energy: -121.800 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -163.907 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1784.722538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.722538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.651782 (E_RNA) where: Base-Base interactions energy: -1225.761 where: short stacking energy: -545.512 Base-Backbone interact. energy: 1.053 local terms energy: -563.944007 where: bonds (distance) C4'-P energy: -95.279 bonds (distance) P-C4' energy: -107.696 flat angles C4'-P-C4' energy: -132.422 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -156.976 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1731.126119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.126119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.459178 (E_RNA) where: Base-Base interactions energy: -1209.424 where: short stacking energy: -504.881 Base-Backbone interact. energy: -1.099 local terms energy: -523.936261 where: bonds (distance) C4'-P energy: -103.685 bonds (distance) P-C4' energy: -109.510 flat angles C4'-P-C4' energy: -119.843 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -136.009 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1680.104705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.104705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.972111 (E_RNA) where: Base-Base interactions energy: -1152.942 where: short stacking energy: -494.509 Base-Backbone interact. energy: -2.175 local terms energy: -527.854401 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -96.707 flat angles C4'-P-C4' energy: -114.223 flat angles P-C4'-P energy: -76.252 tors. eta vs tors. theta energy: -135.160 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2302.556254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.556254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.745606 (E_RNA) where: Base-Base interactions energy: -1600.538 where: short stacking energy: -680.832 Base-Backbone interact. energy: -3.506 local terms energy: -699.701631 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -125.595 flat angles C4'-P-C4' energy: -149.504 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -207.828 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2251.166895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.166895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.437806 (E_RNA) where: Base-Base interactions energy: -1561.808 where: short stacking energy: -671.788 Base-Backbone interact. energy: -5.105 local terms energy: -685.524653 where: bonds (distance) C4'-P energy: -122.612 bonds (distance) P-C4' energy: -124.475 flat angles C4'-P-C4' energy: -141.875 flat angles P-C4'-P energy: -104.656 tors. eta vs tors. theta energy: -191.907 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2205.358863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.358863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.963000 (E_RNA) where: Base-Base interactions energy: -1544.285 where: short stacking energy: -649.578 Base-Backbone interact. energy: -0.460 local terms energy: -662.217451 where: bonds (distance) C4'-P energy: -119.992 bonds (distance) P-C4' energy: -116.580 flat angles C4'-P-C4' energy: -135.999 flat angles P-C4'-P energy: -92.014 tors. eta vs tors. theta energy: -197.633 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2055.342073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.342073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.687001 (E_RNA) where: Base-Base interactions energy: -1418.492 where: short stacking energy: -610.057 Base-Backbone interact. energy: -1.147 local terms energy: -637.047880 where: bonds (distance) C4'-P energy: -115.071 bonds (distance) P-C4' energy: -109.803 flat angles C4'-P-C4' energy: -135.458 flat angles P-C4'-P energy: -95.868 tors. eta vs tors. theta energy: -180.848 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1971.121982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.121982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.837402 (E_RNA) where: Base-Base interactions energy: -1375.002 where: short stacking energy: -556.710 Base-Backbone interact. energy: -2.316 local terms energy: -595.519829 where: bonds (distance) C4'-P energy: -93.771 bonds (distance) P-C4' energy: -101.529 flat angles C4'-P-C4' energy: -132.655 flat angles P-C4'-P energy: -101.123 tors. eta vs tors. theta energy: -166.442 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1921.896714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.896714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.083010 (E_RNA) where: Base-Base interactions energy: -1315.254 where: short stacking energy: -563.563 Base-Backbone interact. energy: -0.188 local terms energy: -609.640551 where: bonds (distance) C4'-P energy: -108.100 bonds (distance) P-C4' energy: -118.023 flat angles C4'-P-C4' energy: -130.594 flat angles P-C4'-P energy: -93.493 tors. eta vs tors. theta energy: -159.430 Dist. restrs. and SS energy: 3.186 (S_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: 187 Temperature: 1.200000 Total energy: -1830.350533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.350533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.983464 (E_RNA) where: Base-Base interactions energy: -1270.084 where: short stacking energy: -534.395 Base-Backbone interact. energy: -3.099 local terms energy: -559.799712 where: bonds (distance) C4'-P energy: -99.494 bonds (distance) P-C4' energy: -102.357 flat angles C4'-P-C4' energy: -129.416 flat angles P-C4'-P energy: -72.503 tors. eta vs tors. theta energy: -156.029 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1771.657318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.657318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.492938 (E_RNA) where: Base-Base interactions energy: -1233.924 where: short stacking energy: -499.109 Base-Backbone interact. energy: -0.261 local terms energy: -539.307743 where: bonds (distance) C4'-P energy: -98.410 bonds (distance) P-C4' energy: -112.016 flat angles C4'-P-C4' energy: -114.016 flat angles P-C4'-P energy: -68.150 tors. eta vs tors. theta energy: -146.715 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1697.251851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.251851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.497841 (E_RNA) where: Base-Base interactions energy: -1165.505 where: short stacking energy: -485.355 Base-Backbone interact. energy: 1.957 local terms energy: -537.950255 where: bonds (distance) C4'-P energy: -119.732 bonds (distance) P-C4' energy: -100.237 flat angles C4'-P-C4' energy: -114.964 flat angles P-C4'-P energy: -68.056 tors. eta vs tors. theta energy: -134.961 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1642.057992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.057992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.098488 (E_RNA) where: Base-Base interactions energy: -1144.561 where: short stacking energy: -462.968 Base-Backbone interact. energy: -2.200 local terms energy: -498.337877 where: bonds (distance) C4'-P energy: -83.027 bonds (distance) P-C4' energy: -102.093 flat angles C4'-P-C4' energy: -110.311 flat angles P-C4'-P energy: -77.336 tors. eta vs tors. theta energy: -125.571 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2326.019472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.019472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.366948 (E_RNA) where: Base-Base interactions energy: -1620.675 where: short stacking energy: -668.058 Base-Backbone interact. energy: 0.963 local terms energy: -707.654572 where: bonds (distance) C4'-P energy: -136.190 bonds (distance) P-C4' energy: -117.981 flat angles C4'-P-C4' energy: -139.840 flat angles P-C4'-P energy: -102.602 tors. eta vs tors. theta energy: -211.042 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2241.577529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.577529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.311370 (E_RNA) where: Base-Base interactions energy: -1542.807 where: short stacking energy: -643.779 Base-Backbone interact. energy: -1.784 local terms energy: -698.720554 where: bonds (distance) C4'-P energy: -122.469 bonds (distance) P-C4' energy: -126.665 flat angles C4'-P-C4' energy: -143.710 flat angles P-C4'-P energy: -104.895 tors. eta vs tors. theta energy: -200.981 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2163.108441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.108441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.335703 (E_RNA) where: Base-Base interactions energy: -1496.055 where: short stacking energy: -645.334 Base-Backbone interact. energy: -1.357 local terms energy: -667.923549 where: bonds (distance) C4'-P energy: -119.894 bonds (distance) P-C4' energy: -122.396 flat angles C4'-P-C4' energy: -130.469 flat angles P-C4'-P energy: -92.439 tors. eta vs tors. theta energy: -202.725 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2076.585402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.551927 (E_RNA) where: Base-Base interactions energy: -1437.983 where: short stacking energy: -602.721 Base-Backbone interact. energy: 0.118 local terms energy: -640.686646 where: bonds (distance) C4'-P energy: -103.454 bonds (distance) P-C4' energy: -123.751 flat angles C4'-P-C4' energy: -133.608 flat angles P-C4'-P energy: -84.523 tors. eta vs tors. theta energy: -195.350 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2011.125075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.125075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.814679 (E_RNA) where: Base-Base interactions energy: -1382.169 where: short stacking energy: -582.397 Base-Backbone interact. energy: -3.125 local terms energy: -626.520635 where: bonds (distance) C4'-P energy: -113.885 bonds (distance) P-C4' energy: -126.514 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -84.481 tors. eta vs tors. theta energy: -169.285 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1901.293299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.293299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.272488 (E_RNA) where: Base-Base interactions energy: -1299.690 where: short stacking energy: -551.879 Base-Backbone interact. energy: 1.473 local terms energy: -605.054949 where: bonds (distance) C4'-P energy: -90.471 bonds (distance) P-C4' energy: -127.987 flat angles C4'-P-C4' energy: -127.402 flat angles P-C4'-P energy: -87.432 tors. eta vs tors. theta energy: -171.763 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1852.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.057418 (E_RNA) where: Base-Base interactions energy: -1287.569 where: short stacking energy: -538.008 Base-Backbone interact. energy: -2.740 local terms energy: -564.748584 where: bonds (distance) C4'-P energy: -110.868 bonds (distance) P-C4' energy: -116.302 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -156.189 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1808.555629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.555629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.365892 (E_RNA) where: Base-Base interactions energy: -1264.576 where: short stacking energy: -516.351 Base-Backbone interact. energy: -2.773 local terms energy: -543.016437 where: bonds (distance) C4'-P energy: -103.723 bonds (distance) P-C4' energy: -110.653 flat angles C4'-P-C4' energy: -106.525 flat angles P-C4'-P energy: -77.700 tors. eta vs tors. theta energy: -144.415 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1705.361646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.361646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.568816 (E_RNA) where: Base-Base interactions energy: -1231.533 where: short stacking energy: -498.355 Base-Backbone interact. energy: -1.793 local terms energy: -474.242970 where: bonds (distance) C4'-P energy: -98.889 bonds (distance) P-C4' energy: -94.055 flat angles C4'-P-C4' energy: -107.392 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -118.582 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1634.489219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.489219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.473615 (E_RNA) where: Base-Base interactions energy: -1122.442 where: short stacking energy: -486.892 Base-Backbone interact. energy: 0.727 local terms energy: -515.758260 where: bonds (distance) C4'-P energy: -89.945 bonds (distance) P-C4' energy: -96.249 flat angles C4'-P-C4' energy: -113.849 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -132.232 Dist. restrs. and SS energy: 2.984 (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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2327.397866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.397866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.595012 (E_RNA) where: Base-Base interactions energy: -1607.524 where: short stacking energy: -693.335 Base-Backbone interact. energy: -1.428 local terms energy: -719.643105 where: bonds (distance) C4'-P energy: -111.227 bonds (distance) P-C4' energy: -130.807 flat angles C4'-P-C4' energy: -153.170 flat angles P-C4'-P energy: -103.016 tors. eta vs tors. theta energy: -221.423 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2254.447863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.447863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.589997 (E_RNA) where: Base-Base interactions energy: -1554.951 where: short stacking energy: -661.726 Base-Backbone interact. energy: -3.141 local terms energy: -697.497814 where: bonds (distance) C4'-P energy: -129.089 bonds (distance) P-C4' energy: -126.331 flat angles C4'-P-C4' energy: -145.161 flat angles P-C4'-P energy: -93.403 tors. eta vs tors. theta energy: -203.514 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2186.931099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.931099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.497705 (E_RNA) where: Base-Base interactions energy: -1511.779 where: short stacking energy: -639.547 Base-Backbone interact. energy: -3.195 local terms energy: -673.522900 where: bonds (distance) C4'-P energy: -125.433 bonds (distance) P-C4' energy: -127.777 flat angles C4'-P-C4' energy: -138.644 flat angles P-C4'-P energy: -91.619 tors. eta vs tors. theta energy: -190.050 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2054.117221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.117221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.015058 (E_RNA) where: Base-Base interactions energy: -1412.950 where: short stacking energy: -601.107 Base-Backbone interact. energy: -1.495 local terms energy: -641.569388 where: bonds (distance) C4'-P energy: -100.748 bonds (distance) P-C4' energy: -115.150 flat angles C4'-P-C4' energy: -137.583 flat angles P-C4'-P energy: -102.459 tors. eta vs tors. theta energy: -185.630 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2003.539294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.539294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.609527 (E_RNA) where: Base-Base interactions energy: -1387.873 where: short stacking energy: -585.535 Base-Backbone interact. energy: 0.680 local terms energy: -618.416551 where: bonds (distance) C4'-P energy: -108.789 bonds (distance) P-C4' energy: -126.656 flat angles C4'-P-C4' energy: -133.300 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -171.191 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1892.780919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.780919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.995430 (E_RNA) where: Base-Base interactions energy: -1298.739 where: short stacking energy: -568.468 Base-Backbone interact. energy: -4.641 local terms energy: -591.615766 where: bonds (distance) C4'-P energy: -100.290 bonds (distance) P-C4' energy: -112.128 flat angles C4'-P-C4' energy: -117.431 flat angles P-C4'-P energy: -91.502 tors. eta vs tors. theta energy: -170.265 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1848.461936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.461936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.379673 (E_RNA) where: Base-Base interactions energy: -1286.919 where: short stacking energy: -525.589 Base-Backbone interact. energy: 4.320 local terms energy: -568.780579 where: bonds (distance) C4'-P energy: -92.435 bonds (distance) P-C4' energy: -120.005 flat angles C4'-P-C4' energy: -119.717 flat angles P-C4'-P energy: -85.646 tors. eta vs tors. theta energy: -150.977 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1797.783990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.783990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.122409 (E_RNA) where: Base-Base interactions energy: -1273.411 where: short stacking energy: -537.307 Base-Backbone interact. energy: -1.766 local terms energy: -524.945471 where: bonds (distance) C4'-P energy: -85.559 bonds (distance) P-C4' energy: -95.670 flat angles C4'-P-C4' energy: -118.874 flat angles P-C4'-P energy: -67.469 tors. eta vs tors. theta energy: -157.373 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1687.953507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.953507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.182512 (E_RNA) where: Base-Base interactions energy: -1160.033 where: short stacking energy: -460.640 Base-Backbone interact. energy: 2.118 local terms energy: -532.267594 where: bonds (distance) C4'-P energy: -103.510 bonds (distance) P-C4' energy: -100.931 flat angles C4'-P-C4' energy: -126.250 flat angles P-C4'-P energy: -75.987 tors. eta vs tors. theta energy: -125.590 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1679.374745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.374745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.107153 (E_RNA) where: Base-Base interactions energy: -1174.197 where: short stacking energy: -479.346 Base-Backbone interact. energy: -3.354 local terms energy: -504.556438 where: bonds (distance) C4'-P energy: -76.865 bonds (distance) P-C4' energy: -102.662 flat angles C4'-P-C4' energy: -116.980 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: -134.066 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: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2332.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.613231 (E_RNA) where: Base-Base interactions energy: -1593.757 where: short stacking energy: -680.027 Base-Backbone interact. energy: -3.299 local terms energy: -736.557546 where: bonds (distance) C4'-P energy: -131.359 bonds (distance) P-C4' energy: -129.180 flat angles C4'-P-C4' energy: -148.803 flat angles P-C4'-P energy: -115.583 tors. eta vs tors. theta energy: -211.632 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2229.470167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.470167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.563497 (E_RNA) where: Base-Base interactions energy: -1541.823 where: short stacking energy: -616.074 Base-Backbone interact. energy: -4.342 local terms energy: -684.398825 where: bonds (distance) C4'-P energy: -118.704 bonds (distance) P-C4' energy: -128.606 flat angles C4'-P-C4' energy: -138.394 flat angles P-C4'-P energy: -100.286 tors. eta vs tors. theta energy: -198.409 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2185.222412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.590331 (E_RNA) where: Base-Base interactions energy: -1519.799 where: short stacking energy: -640.718 Base-Backbone interact. energy: -1.359 local terms energy: -665.431971 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -118.016 flat angles C4'-P-C4' energy: -144.498 flat angles P-C4'-P energy: -101.419 tors. eta vs tors. theta energy: -192.534 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2053.156299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.156299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.812966 (E_RNA) where: Base-Base interactions energy: -1422.875 where: short stacking energy: -588.849 Base-Backbone interact. energy: -1.574 local terms energy: -630.363389 where: bonds (distance) C4'-P energy: -121.155 bonds (distance) P-C4' energy: -124.491 flat angles C4'-P-C4' energy: -113.648 flat angles P-C4'-P energy: -91.786 tors. eta vs tors. theta energy: -179.283 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1946.909990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.909990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.211333 (E_RNA) where: Base-Base interactions energy: -1345.401 where: short stacking energy: -574.813 Base-Backbone interact. energy: 2.719 local terms energy: -605.529805 where: bonds (distance) C4'-P energy: -115.848 bonds (distance) P-C4' energy: -94.213 flat angles C4'-P-C4' energy: -130.792 flat angles P-C4'-P energy: -87.481 tors. eta vs tors. theta energy: -177.196 Dist. restrs. and SS energy: 1.301 (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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1922.747878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.747878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.495645 (E_RNA) where: Base-Base interactions energy: -1333.621 where: short stacking energy: -552.648 Base-Backbone interact. energy: 1.982 local terms energy: -592.857055 where: bonds (distance) C4'-P energy: -110.804 bonds (distance) P-C4' energy: -109.662 flat angles C4'-P-C4' energy: -124.127 flat angles P-C4'-P energy: -77.075 tors. eta vs tors. theta energy: -171.189 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1838.037655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.037655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.978345 (E_RNA) where: Base-Base interactions energy: -1283.716 where: short stacking energy: -541.832 Base-Backbone interact. energy: -0.758 local terms energy: -556.504333 where: bonds (distance) C4'-P energy: -109.864 bonds (distance) P-C4' energy: -99.449 flat angles C4'-P-C4' energy: -121.175 flat angles P-C4'-P energy: -74.265 tors. eta vs tors. theta energy: -151.752 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1798.549717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.549717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.120166 (E_RNA) where: Base-Base interactions energy: -1237.869 where: short stacking energy: -496.416 Base-Backbone interact. energy: 0.890 local terms energy: -564.141248 where: bonds (distance) C4'-P energy: -104.796 bonds (distance) P-C4' energy: -85.067 flat angles C4'-P-C4' energy: -128.433 flat angles P-C4'-P energy: -93.216 tors. eta vs tors. theta energy: -152.629 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1757.373440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.373440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.181555 (E_RNA) where: Base-Base interactions energy: -1219.620 where: short stacking energy: -515.086 Base-Backbone interact. energy: -2.470 local terms energy: -539.090990 where: bonds (distance) C4'-P energy: -107.317 bonds (distance) P-C4' energy: -114.030 flat angles C4'-P-C4' energy: -117.396 flat angles P-C4'-P energy: -66.071 tors. eta vs tors. theta energy: -134.277 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1639.287619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.287619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.443171 (E_RNA) where: Base-Base interactions energy: -1130.725 where: short stacking energy: -466.033 Base-Backbone interact. energy: -3.975 local terms energy: -509.743334 where: bonds (distance) C4'-P energy: -102.670 bonds (distance) P-C4' energy: -103.773 flat angles C4'-P-C4' energy: -110.534 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -134.218 Dist. restrs. and SS energy: 5.156 (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: 191 Temperature: 0.900000 Total energy: -2311.422884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.148003 (E_RNA) where: Base-Base interactions energy: -1592.228 where: short stacking energy: -667.595 Base-Backbone interact. energy: -0.817 local terms energy: -720.103585 where: bonds (distance) C4'-P energy: -135.023 bonds (distance) P-C4' energy: -127.042 flat angles C4'-P-C4' energy: -148.146 flat angles P-C4'-P energy: -100.668 tors. eta vs tors. theta energy: -209.224 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: 191 Temperature: 0.950000 Total energy: -2231.176928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.176928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.084388 (E_RNA) where: Base-Base interactions energy: -1559.146 where: short stacking energy: -647.605 Base-Backbone interact. energy: -1.315 local terms energy: -671.622948 where: bonds (distance) C4'-P energy: -118.671 bonds (distance) P-C4' energy: -124.097 flat angles C4'-P-C4' energy: -135.006 flat angles P-C4'-P energy: -101.001 tors. eta vs tors. theta energy: -192.848 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2156.129304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.129304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.121152 (E_RNA) where: Base-Base interactions energy: -1496.002 where: short stacking energy: -620.347 Base-Backbone interact. energy: -3.855 local terms energy: -658.264187 where: bonds (distance) C4'-P energy: -122.292 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -135.244 flat angles P-C4'-P energy: -89.865 tors. eta vs tors. theta energy: -187.528 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2081.457619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.457619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.786771 (E_RNA) where: Base-Base interactions energy: -1430.553 where: short stacking energy: -599.553 Base-Backbone interact. energy: 1.177 local terms energy: -654.410869 where: bonds (distance) C4'-P energy: -125.807 bonds (distance) P-C4' energy: -112.752 flat angles C4'-P-C4' energy: -144.519 flat angles P-C4'-P energy: -93.927 tors. eta vs tors. theta energy: -177.406 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1930.190113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.190113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.194945 (E_RNA) where: Base-Base interactions energy: -1338.498 where: short stacking energy: -583.757 Base-Backbone interact. energy: -2.992 local terms energy: -590.704871 where: bonds (distance) C4'-P energy: -97.521 bonds (distance) P-C4' energy: -105.534 flat angles C4'-P-C4' energy: -131.856 flat angles P-C4'-P energy: -92.973 tors. eta vs tors. theta energy: -162.821 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1920.698475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.698475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.776412 (E_RNA) where: Base-Base interactions energy: -1340.145 where: short stacking energy: -552.541 Base-Backbone interact. energy: 0.575 local terms energy: -583.206682 where: bonds (distance) C4'-P energy: -104.255 bonds (distance) P-C4' energy: -111.570 flat angles C4'-P-C4' energy: -128.360 flat angles P-C4'-P energy: -79.077 tors. eta vs tors. theta energy: -159.944 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: 191 Temperature: 1.200000 Total energy: -1815.461524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.461524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.902269 (E_RNA) where: Base-Base interactions energy: -1236.908 where: short stacking energy: -519.852 Base-Backbone interact. energy: -2.248 local terms energy: -578.745615 where: bonds (distance) C4'-P energy: -106.221 bonds (distance) P-C4' energy: -110.769 flat angles C4'-P-C4' energy: -126.823 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -150.025 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1785.998046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.998046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.242826 (E_RNA) where: Base-Base interactions energy: -1220.061 where: short stacking energy: -523.003 Base-Backbone interact. energy: -1.346 local terms energy: -566.835483 where: bonds (distance) C4'-P energy: -116.838 bonds (distance) P-C4' energy: -96.206 flat angles C4'-P-C4' energy: -123.432 flat angles P-C4'-P energy: -74.865 tors. eta vs tors. theta energy: -155.493 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1713.080943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.080943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.269336 (E_RNA) where: Base-Base interactions energy: -1176.580 where: short stacking energy: -492.551 Base-Backbone interact. energy: -2.851 local terms energy: -541.838537 where: bonds (distance) C4'-P energy: -103.234 bonds (distance) P-C4' energy: -118.565 flat angles C4'-P-C4' energy: -105.739 flat angles P-C4'-P energy: -70.212 tors. eta vs tors. theta energy: -144.089 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1643.279990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.279990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.787911 (E_RNA) where: Base-Base interactions energy: -1165.249 where: short stacking energy: -459.070 Base-Backbone interact. energy: -0.698 local terms energy: -479.840385 where: bonds (distance) C4'-P energy: -106.246 bonds (distance) P-C4' energy: -79.461 flat angles C4'-P-C4' energy: -101.178 flat angles P-C4'-P energy: -68.394 tors. eta vs tors. theta energy: -124.562 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2306.382763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.382763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.946388 (E_RNA) where: Base-Base interactions energy: -1588.632 where: short stacking energy: -691.181 Base-Backbone interact. energy: -4.020 local terms energy: -716.294898 where: bonds (distance) C4'-P energy: -116.712 bonds (distance) P-C4' energy: -121.424 flat angles C4'-P-C4' energy: -147.119 flat angles P-C4'-P energy: -113.073 tors. eta vs tors. theta energy: -217.966 Dist. restrs. and SS energy: 2.564 (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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2253.509882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.509882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.903510 (E_RNA) where: Base-Base interactions energy: -1554.343 where: short stacking energy: -655.371 Base-Backbone interact. energy: -0.840 local terms energy: -699.720351 where: bonds (distance) C4'-P energy: -120.244 bonds (distance) P-C4' energy: -135.984 flat angles C4'-P-C4' energy: -145.084 flat angles P-C4'-P energy: -99.536 tors. eta vs tors. theta energy: -198.872 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2182.344513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.344513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.750208 (E_RNA) where: Base-Base interactions energy: -1532.573 where: short stacking energy: -648.367 Base-Backbone interact. energy: -0.740 local terms energy: -650.437496 where: bonds (distance) C4'-P energy: -99.212 bonds (distance) P-C4' energy: -123.791 flat angles C4'-P-C4' energy: -142.168 flat angles P-C4'-P energy: -92.515 tors. eta vs tors. theta energy: -192.753 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2052.744649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.744649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.768333 (E_RNA) where: Base-Base interactions energy: -1415.123 where: short stacking energy: -615.788 Base-Backbone interact. energy: 1.967 local terms energy: -641.612699 where: bonds (distance) C4'-P energy: -104.052 bonds (distance) P-C4' energy: -111.043 flat angles C4'-P-C4' energy: -135.756 flat angles P-C4'-P energy: -97.120 tors. eta vs tors. theta energy: -193.640 Dist. restrs. and SS energy: 2.024 (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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1939.963914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.963914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.080351 (E_RNA) where: Base-Base interactions energy: -1334.779 where: short stacking energy: -552.186 Base-Backbone interact. energy: -3.569 local terms energy: -603.732542 where: bonds (distance) C4'-P energy: -115.237 bonds (distance) P-C4' energy: -119.225 flat angles C4'-P-C4' energy: -133.978 flat angles P-C4'-P energy: -81.750 tors. eta vs tors. theta energy: -153.542 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1904.515569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.515569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.581761 (E_RNA) where: Base-Base interactions energy: -1297.224 where: short stacking energy: -561.567 Base-Backbone interact. energy: -1.809 local terms energy: -607.548403 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -122.771 flat angles C4'-P-C4' energy: -137.570 flat angles P-C4'-P energy: -66.919 tors. eta vs tors. theta energy: -175.793 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: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1833.055190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.055190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.176572 (E_RNA) where: Base-Base interactions energy: -1269.806 where: short stacking energy: -540.421 Base-Backbone interact. energy: -4.103 local terms energy: -561.267831 where: bonds (distance) C4'-P energy: -109.036 bonds (distance) P-C4' energy: -101.301 flat angles C4'-P-C4' energy: -120.023 flat angles P-C4'-P energy: -74.639 tors. eta vs tors. theta energy: -156.269 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1745.235087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.235087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.022554 (E_RNA) where: Base-Base interactions energy: -1197.962 where: short stacking energy: -487.746 Base-Backbone interact. energy: 1.966 local terms energy: -551.026810 where: bonds (distance) C4'-P energy: -107.299 bonds (distance) P-C4' energy: -114.135 flat angles C4'-P-C4' energy: -115.100 flat angles P-C4'-P energy: -66.394 tors. eta vs tors. theta energy: -148.099 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1666.291254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.291254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.171735 (E_RNA) where: Base-Base interactions energy: -1187.864 where: short stacking energy: -475.646 Base-Backbone interact. energy: -5.351 local terms energy: -475.956942 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -110.322 flat angles C4'-P-C4' energy: -101.845 flat angles P-C4'-P energy: -66.721 tors. eta vs tors. theta energy: -118.482 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1679.001002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.001002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.181935 (E_RNA) where: Base-Base interactions energy: -1172.936 where: short stacking energy: -502.484 Base-Backbone interact. energy: -1.040 local terms energy: -509.205993 where: bonds (distance) C4'-P energy: -90.919 bonds (distance) P-C4' energy: -91.930 flat angles C4'-P-C4' energy: -123.503 flat angles P-C4'-P energy: -67.332 tors. eta vs tors. theta energy: -135.521 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: 193 Temperature: 0.900000 Total energy: -2311.218002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.218002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.485020 (E_RNA) where: Base-Base interactions energy: -1601.625 where: short stacking energy: -692.266 Base-Backbone interact. energy: 0.767 local terms energy: -711.627423 where: bonds (distance) C4'-P energy: -134.323 bonds (distance) P-C4' energy: -110.995 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -105.105 tors. eta vs tors. theta energy: -214.290 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2243.479973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.479973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.001007 (E_RNA) where: Base-Base interactions energy: -1557.979 where: short stacking energy: -660.504 Base-Backbone interact. energy: -0.934 local terms energy: -686.088186 where: bonds (distance) C4'-P energy: -111.992 bonds (distance) P-C4' energy: -119.490 flat angles C4'-P-C4' energy: -145.388 flat angles P-C4'-P energy: -100.723 tors. eta vs tors. theta energy: -208.495 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: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2214.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.996455 (E_RNA) where: Base-Base interactions energy: -1568.449 where: short stacking energy: -662.154 Base-Backbone interact. energy: -2.607 local terms energy: -645.940444 where: bonds (distance) C4'-P energy: -105.774 bonds (distance) P-C4' energy: -104.580 flat angles C4'-P-C4' energy: -139.031 flat angles P-C4'-P energy: -92.668 tors. eta vs tors. theta energy: -203.888 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2079.028157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.028157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.394910 (E_RNA) where: Base-Base interactions energy: -1426.357 where: short stacking energy: -641.063 Base-Backbone interact. energy: -1.666 local terms energy: -652.371910 where: bonds (distance) C4'-P energy: -101.793 bonds (distance) P-C4' energy: -122.521 flat angles C4'-P-C4' energy: -131.757 flat angles P-C4'-P energy: -92.738 tors. eta vs tors. theta energy: -203.563 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1895.861595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.861595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.748235 (E_RNA) where: Base-Base interactions energy: -1293.200 where: short stacking energy: -551.026 Base-Backbone interact. energy: -1.551 local terms energy: -603.997753 where: bonds (distance) C4'-P energy: -105.167 bonds (distance) P-C4' energy: -119.339 flat angles C4'-P-C4' energy: -129.837 flat angles P-C4'-P energy: -88.417 tors. eta vs tors. theta energy: -161.238 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1887.123981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.123981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.346002 (E_RNA) where: Base-Base interactions energy: -1294.474 where: short stacking energy: -557.702 Base-Backbone interact. energy: -4.056 local terms energy: -591.816526 where: bonds (distance) C4'-P energy: -116.383 bonds (distance) P-C4' energy: -101.860 flat angles C4'-P-C4' energy: -129.312 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -166.022 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1845.626506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.626506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.688393 (E_RNA) where: Base-Base interactions energy: -1285.332 where: short stacking energy: -529.121 Base-Backbone interact. energy: -0.184 local terms energy: -563.172122 where: bonds (distance) C4'-P energy: -103.181 bonds (distance) P-C4' energy: -100.022 flat angles C4'-P-C4' energy: -119.535 flat angles P-C4'-P energy: -81.053 tors. eta vs tors. theta energy: -159.381 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1748.694681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.694681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.696325 (E_RNA) where: Base-Base interactions energy: -1222.477 where: short stacking energy: -499.310 Base-Backbone interact. energy: -0.712 local terms energy: -535.507540 where: bonds (distance) C4'-P energy: -88.133 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -127.873 flat angles P-C4'-P energy: -72.583 tors. eta vs tors. theta energy: -133.403 Dist. restrs. and SS energy: 10.002 (S_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: -1729.145507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.145507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.965673 (E_RNA) where: Base-Base interactions energy: -1182.291 where: short stacking energy: -503.176 Base-Backbone interact. energy: -1.842 local terms energy: -547.832483 where: bonds (distance) C4'-P energy: -112.720 bonds (distance) P-C4' energy: -99.516 flat angles C4'-P-C4' energy: -118.906 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -136.621 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1623.613123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.613123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.127201 (E_RNA) where: Base-Base interactions energy: -1136.726 where: short stacking energy: -476.399 Base-Backbone interact. energy: -2.332 local terms energy: -489.069273 where: bonds (distance) C4'-P energy: -97.209 bonds (distance) P-C4' energy: -92.887 flat angles C4'-P-C4' energy: -104.808 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -133.427 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2311.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.883546 (E_RNA) where: Base-Base interactions energy: -1596.375 where: short stacking energy: -696.929 Base-Backbone interact. energy: -3.230 local terms energy: -715.278190 where: bonds (distance) C4'-P energy: -128.417 bonds (distance) P-C4' energy: -129.947 flat angles C4'-P-C4' energy: -143.542 flat angles P-C4'-P energy: -91.965 tors. eta vs tors. theta energy: -221.407 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2242.747106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.747106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.577517 (E_RNA) where: Base-Base interactions energy: -1560.038 where: short stacking energy: -647.086 Base-Backbone interact. energy: -4.184 local terms energy: -680.355756 where: bonds (distance) C4'-P energy: -130.153 bonds (distance) P-C4' energy: -127.618 flat angles C4'-P-C4' energy: -126.411 flat angles P-C4'-P energy: -99.407 tors. eta vs tors. theta energy: -196.766 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2185.127674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.127674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.726152 (E_RNA) where: Base-Base interactions energy: -1544.521 where: short stacking energy: -637.011 Base-Backbone interact. energy: -1.888 local terms energy: -640.317509 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -113.138 flat angles C4'-P-C4' energy: -139.564 flat angles P-C4'-P energy: -80.613 tors. eta vs tors. theta energy: -183.305 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2071.357858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.357858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.527281 (E_RNA) where: Base-Base interactions energy: -1439.263 where: short stacking energy: -616.867 Base-Backbone interact. energy: 1.776 local terms energy: -636.039801 where: bonds (distance) C4'-P energy: -107.815 bonds (distance) P-C4' energy: -120.993 flat angles C4'-P-C4' energy: -144.933 flat angles P-C4'-P energy: -76.354 tors. eta vs tors. theta energy: -185.945 Dist. restrs. and SS energy: 2.169 (S_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: 194 Temperature: 1.100000 Total energy: -1993.566095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.566095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.754144 (E_RNA) where: Base-Base interactions energy: -1375.797 where: short stacking energy: -594.772 Base-Backbone interact. energy: -2.389 local terms energy: -618.568243 where: bonds (distance) C4'-P energy: -109.698 bonds (distance) P-C4' energy: -120.003 flat angles C4'-P-C4' energy: -138.141 flat angles P-C4'-P energy: -81.011 tors. eta vs tors. theta energy: -169.715 Dist. restrs. and SS energy: 3.188 (S_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: 194 Temperature: 1.150000 Total energy: -1866.505709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.505709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.670321 (E_RNA) where: Base-Base interactions energy: -1276.590 where: short stacking energy: -529.657 Base-Backbone interact. energy: -2.034 local terms energy: -591.045799 where: bonds (distance) C4'-P energy: -104.484 bonds (distance) P-C4' energy: -126.297 flat angles C4'-P-C4' energy: -114.499 flat angles P-C4'-P energy: -86.632 tors. eta vs tors. theta energy: -159.133 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1816.521989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.521989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.918236 (E_RNA) where: Base-Base interactions energy: -1232.095 where: short stacking energy: -520.420 Base-Backbone interact. energy: -2.722 local terms energy: -584.100761 where: bonds (distance) C4'-P energy: -101.259 bonds (distance) P-C4' energy: -105.244 flat angles C4'-P-C4' energy: -133.357 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -162.380 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1769.853211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.853211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.563674 (E_RNA) where: Base-Base interactions energy: -1214.307 where: short stacking energy: -507.292 Base-Backbone interact. energy: -2.833 local terms energy: -554.423380 where: bonds (distance) C4'-P energy: -101.023 bonds (distance) P-C4' energy: -116.090 flat angles C4'-P-C4' energy: -128.124 flat angles P-C4'-P energy: -68.367 tors. eta vs tors. theta energy: -140.820 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1683.773969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.773969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.641938 (E_RNA) where: Base-Base interactions energy: -1178.470 where: short stacking energy: -491.702 Base-Backbone interact. energy: -0.065 local terms energy: -508.106416 where: bonds (distance) C4'-P energy: -88.672 bonds (distance) P-C4' energy: -98.309 flat angles C4'-P-C4' energy: -116.931 flat angles P-C4'-P energy: -69.194 tors. eta vs tors. theta energy: -135.000 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1668.184544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.184544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.420868 (E_RNA) where: Base-Base interactions energy: -1205.451 where: short stacking energy: -473.077 Base-Backbone interact. energy: -0.774 local terms energy: -464.195738 where: bonds (distance) C4'-P energy: -83.043 bonds (distance) P-C4' energy: -84.731 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -71.061 tors. eta vs tors. theta energy: -121.184 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2336.371874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.371874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.020186 (E_RNA) where: Base-Base interactions energy: -1621.016 where: short stacking energy: -695.187 Base-Backbone interact. energy: -1.397 local terms energy: -715.607234 where: bonds (distance) C4'-P energy: -121.997 bonds (distance) P-C4' energy: -130.314 flat angles C4'-P-C4' energy: -150.104 flat angles P-C4'-P energy: -101.899 tors. eta vs tors. theta energy: -211.294 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2247.594392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.594392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.496983 (E_RNA) where: Base-Base interactions energy: -1555.550 where: short stacking energy: -662.289 Base-Backbone interact. energy: 0.764 local terms energy: -694.711628 where: bonds (distance) C4'-P energy: -129.790 bonds (distance) P-C4' energy: -123.951 flat angles C4'-P-C4' energy: -143.928 flat angles P-C4'-P energy: -100.628 tors. eta vs tors. theta energy: -196.415 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2179.098533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.098533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.594993 (E_RNA) where: Base-Base interactions energy: -1533.657 where: short stacking energy: -641.801 Base-Backbone interact. energy: -2.275 local terms energy: -645.662472 where: bonds (distance) C4'-P energy: -106.494 bonds (distance) P-C4' energy: -125.439 flat angles C4'-P-C4' energy: -140.384 flat angles P-C4'-P energy: -88.687 tors. eta vs tors. theta energy: -184.659 Dist. restrs. and SS energy: 2.496 (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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2062.262764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.262764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.154802 (E_RNA) where: Base-Base interactions energy: -1415.153 where: short stacking energy: -597.237 Base-Backbone interact. energy: -2.744 local terms energy: -647.257235 where: bonds (distance) C4'-P energy: -118.704 bonds (distance) P-C4' energy: -121.640 flat angles C4'-P-C4' energy: -136.332 flat angles P-C4'-P energy: -85.631 tors. eta vs tors. theta energy: -184.950 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1973.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.692546 (E_RNA) where: Base-Base interactions energy: -1365.989 where: short stacking energy: -605.031 Base-Backbone interact. energy: 2.056 local terms energy: -611.760475 where: bonds (distance) C4'-P energy: -94.662 bonds (distance) P-C4' energy: -127.243 flat angles C4'-P-C4' energy: -133.640 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -188.311 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1862.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.790175 (E_RNA) where: Base-Base interactions energy: -1303.023 where: short stacking energy: -555.025 Base-Backbone interact. energy: 0.619 local terms energy: -561.386343 where: bonds (distance) C4'-P energy: -88.383 bonds (distance) P-C4' energy: -100.024 flat angles C4'-P-C4' energy: -134.066 flat angles P-C4'-P energy: -84.049 tors. eta vs tors. theta energy: -154.865 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1814.210587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.210587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.762908 (E_RNA) where: Base-Base interactions energy: -1271.190 where: short stacking energy: -504.856 Base-Backbone interact. energy: -1.535 local terms energy: -544.037609 where: bonds (distance) C4'-P energy: -119.903 bonds (distance) P-C4' energy: -104.831 flat angles C4'-P-C4' energy: -107.406 flat angles P-C4'-P energy: -63.612 tors. eta vs tors. theta energy: -148.286 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1754.614253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.614253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.671930 (E_RNA) where: Base-Base interactions energy: -1232.981 where: short stacking energy: -513.145 Base-Backbone interact. energy: -0.745 local terms energy: -523.946308 where: bonds (distance) C4'-P energy: -95.624 bonds (distance) P-C4' energy: -101.421 flat angles C4'-P-C4' energy: -118.528 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -134.704 Dist. restrs. and SS energy: 3.058 (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: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1697.100631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.100631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.029952 (E_RNA) where: Base-Base interactions energy: -1182.237 where: short stacking energy: -473.232 Base-Backbone interact. energy: 0.026 local terms energy: -517.818465 where: bonds (distance) C4'-P energy: -89.691 bonds (distance) P-C4' energy: -120.328 flat angles C4'-P-C4' energy: -117.776 flat angles P-C4'-P energy: -65.900 tors. eta vs tors. theta energy: -124.123 Dist. restrs. and SS energy: 2.929 (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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1653.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.783778 (E_RNA) where: Base-Base interactions energy: -1167.567 where: short stacking energy: -493.664 Base-Backbone interact. energy: -2.189 local terms energy: -487.027780 where: bonds (distance) C4'-P energy: -99.798 bonds (distance) P-C4' energy: -91.500 flat angles C4'-P-C4' energy: -103.197 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -141.558 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2319.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.092332 (E_RNA) where: Base-Base interactions energy: -1620.107 where: short stacking energy: -688.568 Base-Backbone interact. energy: -1.275 local terms energy: -699.710506 where: bonds (distance) C4'-P energy: -125.031 bonds (distance) P-C4' energy: -123.192 flat angles C4'-P-C4' energy: -142.809 flat angles P-C4'-P energy: -103.575 tors. eta vs tors. theta energy: -205.103 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2235.061721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.061721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.754633 (E_RNA) where: Base-Base interactions energy: -1555.408 where: short stacking energy: -652.309 Base-Backbone interact. energy: -0.452 local terms energy: -680.895325 where: bonds (distance) C4'-P energy: -116.181 bonds (distance) P-C4' energy: -126.070 flat angles C4'-P-C4' energy: -135.988 flat angles P-C4'-P energy: -105.347 tors. eta vs tors. theta energy: -197.309 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: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2196.485033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.485033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.118992 (E_RNA) where: Base-Base interactions energy: -1537.645 where: short stacking energy: -641.874 Base-Backbone interact. energy: -0.979 local terms energy: -659.495282 where: bonds (distance) C4'-P energy: -100.690 bonds (distance) P-C4' energy: -127.196 flat angles C4'-P-C4' energy: -143.205 flat angles P-C4'-P energy: -89.596 tors. eta vs tors. theta energy: -198.808 Dist. restrs. and SS energy: 1.634 (S_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: 196 Temperature: 1.050000 Total energy: -2053.096344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.096344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.282549 (E_RNA) where: Base-Base interactions energy: -1412.834 where: short stacking energy: -605.967 Base-Backbone interact. energy: -1.818 local terms energy: -640.630125 where: bonds (distance) C4'-P energy: -103.817 bonds (distance) P-C4' energy: -119.757 flat angles C4'-P-C4' energy: -138.926 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -181.534 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1960.965740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.965740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.520687 (E_RNA) where: Base-Base interactions energy: -1351.520 where: short stacking energy: -568.026 Base-Backbone interact. energy: -1.948 local terms energy: -611.053011 where: bonds (distance) C4'-P energy: -124.201 bonds (distance) P-C4' energy: -99.798 flat angles C4'-P-C4' energy: -135.668 flat angles P-C4'-P energy: -81.277 tors. eta vs tors. theta energy: -170.109 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1895.740013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.740013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.392024 (E_RNA) where: Base-Base interactions energy: -1298.683 where: short stacking energy: -562.327 Base-Backbone interact. energy: -2.510 local terms energy: -596.199504 where: bonds (distance) C4'-P energy: -118.800 bonds (distance) P-C4' energy: -95.320 flat angles C4'-P-C4' energy: -132.558 flat angles P-C4'-P energy: -92.880 tors. eta vs tors. theta energy: -156.641 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1829.469959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.469959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.078270 (E_RNA) where: Base-Base interactions energy: -1265.528 where: short stacking energy: -533.794 Base-Backbone interact. energy: -1.998 local terms energy: -564.552168 where: bonds (distance) C4'-P energy: -113.673 bonds (distance) P-C4' energy: -111.081 flat angles C4'-P-C4' energy: -114.506 flat angles P-C4'-P energy: -78.787 tors. eta vs tors. theta energy: -146.505 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1768.528882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.528882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.537805 (E_RNA) where: Base-Base interactions energy: -1185.884 where: short stacking energy: -500.692 Base-Backbone interact. energy: -0.769 local terms energy: -583.884435 where: bonds (distance) C4'-P energy: -106.885 bonds (distance) P-C4' energy: -122.373 flat angles C4'-P-C4' energy: -127.307 flat angles P-C4'-P energy: -82.931 tors. eta vs tors. theta energy: -144.388 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1715.377821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.377821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.065430 (E_RNA) where: Base-Base interactions energy: -1221.997 where: short stacking energy: -488.704 Base-Backbone interact. energy: 0.377 local terms energy: -495.445299 where: bonds (distance) C4'-P energy: -94.661 bonds (distance) P-C4' energy: -94.634 flat angles C4'-P-C4' energy: -101.726 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -121.911 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1651.872792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.872792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.915250 (E_RNA) where: Base-Base interactions energy: -1168.287 where: short stacking energy: -454.417 Base-Backbone interact. energy: -0.825 local terms energy: -485.804019 where: bonds (distance) C4'-P energy: -84.022 bonds (distance) P-C4' energy: -94.405 flat angles C4'-P-C4' energy: -109.461 flat angles P-C4'-P energy: -70.171 tors. eta vs tors. theta energy: -127.745 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2321.674870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.674870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.332725 (E_RNA) where: Base-Base interactions energy: -1596.512 where: short stacking energy: -673.636 Base-Backbone interact. energy: -4.798 local terms energy: -722.023041 where: bonds (distance) C4'-P energy: -127.590 bonds (distance) P-C4' energy: -132.231 flat angles C4'-P-C4' energy: -147.550 flat angles P-C4'-P energy: -105.510 tors. eta vs tors. theta energy: -209.142 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2197.633695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.633695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.072885 (E_RNA) where: Base-Base interactions energy: -1524.921 where: short stacking energy: -641.416 Base-Backbone interact. energy: -3.562 local terms energy: -671.589744 where: bonds (distance) C4'-P energy: -118.690 bonds (distance) P-C4' energy: -124.374 flat angles C4'-P-C4' energy: -142.082 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -189.057 Dist. restrs. and SS energy: 2.439 (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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2191.897821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.897821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.267541 (E_RNA) where: Base-Base interactions energy: -1546.159 where: short stacking energy: -657.811 Base-Backbone interact. energy: -3.034 local terms energy: -645.074572 where: bonds (distance) C4'-P energy: -110.335 bonds (distance) P-C4' energy: -117.362 flat angles C4'-P-C4' energy: -138.476 flat angles P-C4'-P energy: -86.393 tors. eta vs tors. theta energy: -192.508 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2046.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.964633 (E_RNA) where: Base-Base interactions energy: -1412.807 where: short stacking energy: -608.945 Base-Backbone interact. energy: -0.457 local terms energy: -634.701044 where: bonds (distance) C4'-P energy: -114.332 bonds (distance) P-C4' energy: -119.660 flat angles C4'-P-C4' energy: -132.088 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: -190.080 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1992.517108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.517108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.541284 (E_RNA) where: Base-Base interactions energy: -1397.893 where: short stacking energy: -598.975 Base-Backbone interact. energy: -1.208 local terms energy: -595.440059 where: bonds (distance) C4'-P energy: -90.324 bonds (distance) P-C4' energy: -111.039 flat angles C4'-P-C4' energy: -128.478 flat angles P-C4'-P energy: -82.568 tors. eta vs tors. theta energy: -183.033 Dist. restrs. and SS energy: 2.024 (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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1880.882537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.882537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.784960 (E_RNA) where: Base-Base interactions energy: -1282.775 where: short stacking energy: -549.010 Base-Backbone interact. energy: -2.917 local terms energy: -598.092867 where: bonds (distance) C4'-P energy: -97.071 bonds (distance) P-C4' energy: -123.447 flat angles C4'-P-C4' energy: -143.679 flat angles P-C4'-P energy: -81.267 tors. eta vs tors. theta energy: -152.629 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1788.515802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.515802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.979594 (E_RNA) where: Base-Base interactions energy: -1216.289 where: short stacking energy: -492.102 Base-Backbone interact. energy: -2.095 local terms energy: -571.595678 where: bonds (distance) C4'-P energy: -89.346 bonds (distance) P-C4' energy: -119.894 flat angles C4'-P-C4' energy: -142.537 flat angles P-C4'-P energy: -77.268 tors. eta vs tors. theta energy: -142.550 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1821.321670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.321670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.915133 (E_RNA) where: Base-Base interactions energy: -1271.795 where: short stacking energy: -545.282 Base-Backbone interact. energy: -1.069 local terms energy: -552.051534 where: bonds (distance) C4'-P energy: -99.102 bonds (distance) P-C4' energy: -103.655 flat angles C4'-P-C4' energy: -117.150 flat angles P-C4'-P energy: -91.049 tors. eta vs tors. theta energy: -141.095 Dist. restrs. and SS energy: 3.593 (S_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: 197 Temperature: 1.300000 Total energy: -1713.390107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.390107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.871348 (E_RNA) where: Base-Base interactions energy: -1200.714 where: short stacking energy: -472.185 Base-Backbone interact. energy: -3.820 local terms energy: -512.336589 where: bonds (distance) C4'-P energy: -83.534 bonds (distance) P-C4' energy: -97.891 flat angles C4'-P-C4' energy: -130.770 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -123.238 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1663.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.558688 (E_RNA) where: Base-Base interactions energy: -1173.202 where: short stacking energy: -482.085 Base-Backbone interact. energy: 8.562 local terms energy: -507.919093 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -121.084 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -129.768 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2299.879512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.879512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.654767 (E_RNA) where: Base-Base interactions energy: -1579.747 where: short stacking energy: -658.072 Base-Backbone interact. energy: -3.109 local terms energy: -718.798703 where: bonds (distance) C4'-P energy: -145.408 bonds (distance) P-C4' energy: -112.909 flat angles C4'-P-C4' energy: -150.563 flat angles P-C4'-P energy: -104.145 tors. eta vs tors. theta energy: -205.774 Dist. restrs. and SS energy: 1.775 (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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2245.014243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.014243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.533479 (E_RNA) where: Base-Base interactions energy: -1555.327 where: short stacking energy: -658.470 Base-Backbone interact. energy: -3.693 local terms energy: -687.513516 where: bonds (distance) C4'-P energy: -119.466 bonds (distance) P-C4' energy: -125.662 flat angles C4'-P-C4' energy: -146.383 flat angles P-C4'-P energy: -99.989 tors. eta vs tors. theta energy: -196.014 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2187.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.966111 (E_RNA) where: Base-Base interactions energy: -1553.804 where: short stacking energy: -662.202 Base-Backbone interact. energy: -1.598 local terms energy: -635.564238 where: bonds (distance) C4'-P energy: -103.856 bonds (distance) P-C4' energy: -117.388 flat angles C4'-P-C4' energy: -133.378 flat angles P-C4'-P energy: -84.370 tors. eta vs tors. theta energy: -196.572 Dist. restrs. and SS energy: 2.968 (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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2101.600603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.600603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.285560 (E_RNA) where: Base-Base interactions energy: -1428.598 where: short stacking energy: -599.678 Base-Backbone interact. energy: -1.086 local terms energy: -673.602026 where: bonds (distance) C4'-P energy: -133.246 bonds (distance) P-C4' energy: -127.692 flat angles C4'-P-C4' energy: -133.709 flat angles P-C4'-P energy: -97.366 tors. eta vs tors. theta energy: -181.590 Dist. restrs. and SS energy: 1.685 (S_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: 198 Temperature: 1.100000 Total energy: -1979.929532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.929532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.457650 (E_RNA) where: Base-Base interactions energy: -1355.646 where: short stacking energy: -581.952 Base-Backbone interact. energy: -2.455 local terms energy: -623.356735 where: bonds (distance) C4'-P energy: -97.108 bonds (distance) P-C4' energy: -121.812 flat angles C4'-P-C4' energy: -143.872 flat angles P-C4'-P energy: -83.921 tors. eta vs tors. theta energy: -176.643 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1840.717037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.717037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.818148 (E_RNA) where: Base-Base interactions energy: -1282.394 where: short stacking energy: -548.794 Base-Backbone interact. energy: -1.472 local terms energy: -558.952530 where: bonds (distance) C4'-P energy: -113.582 bonds (distance) P-C4' energy: -120.020 flat angles C4'-P-C4' energy: -112.432 flat angles P-C4'-P energy: -65.805 tors. eta vs tors. theta energy: -147.114 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1810.922575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.922575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.000659 (E_RNA) where: Base-Base interactions energy: -1253.931 where: short stacking energy: -527.297 Base-Backbone interact. energy: 0.191 local terms energy: -564.260803 where: bonds (distance) C4'-P energy: -116.657 bonds (distance) P-C4' energy: -107.002 flat angles C4'-P-C4' energy: -128.427 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -138.375 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1800.002472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.002472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.565118 (E_RNA) where: Base-Base interactions energy: -1267.278 where: short stacking energy: -519.532 Base-Backbone interact. energy: -3.895 local terms energy: -531.392133 where: bonds (distance) C4'-P energy: -104.743 bonds (distance) P-C4' energy: -91.764 flat angles C4'-P-C4' energy: -120.589 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -149.563 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1728.010552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.010552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.075372 (E_RNA) where: Base-Base interactions energy: -1199.712 where: short stacking energy: -506.471 Base-Backbone interact. energy: -1.446 local terms energy: -528.916930 where: bonds (distance) C4'-P energy: -95.720 bonds (distance) P-C4' energy: -106.903 flat angles C4'-P-C4' energy: -116.166 flat angles P-C4'-P energy: -75.203 tors. eta vs tors. theta energy: -134.924 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1692.759330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.759330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.610527 (E_RNA) where: Base-Base interactions energy: -1166.450 where: short stacking energy: -477.431 Base-Backbone interact. energy: -1.690 local terms energy: -527.470590 where: bonds (distance) C4'-P energy: -112.685 bonds (distance) P-C4' energy: -105.509 flat angles C4'-P-C4' energy: -112.872 flat angles P-C4'-P energy: -64.509 tors. eta vs tors. theta energy: -131.896 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2317.166015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.166015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.216380 (E_RNA) where: Base-Base interactions energy: -1593.123 where: short stacking energy: -666.281 Base-Backbone interact. energy: -5.354 local terms energy: -719.739349 where: bonds (distance) C4'-P energy: -131.218 bonds (distance) P-C4' energy: -124.247 flat angles C4'-P-C4' energy: -152.835 flat angles P-C4'-P energy: -107.289 tors. eta vs tors. theta energy: -204.152 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2249.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.002066 (E_RNA) where: Base-Base interactions energy: -1569.584 where: short stacking energy: -662.442 Base-Backbone interact. energy: -2.676 local terms energy: -678.741869 where: bonds (distance) C4'-P energy: -123.850 bonds (distance) P-C4' energy: -122.871 flat angles C4'-P-C4' energy: -134.644 flat angles P-C4'-P energy: -98.312 tors. eta vs tors. theta energy: -199.065 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2175.029861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.029861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.291013 (E_RNA) where: Base-Base interactions energy: -1522.348 where: short stacking energy: -626.090 Base-Backbone interact. energy: -3.300 local terms energy: -650.643147 where: bonds (distance) C4'-P energy: -104.376 bonds (distance) P-C4' energy: -110.264 flat angles C4'-P-C4' energy: -146.282 flat angles P-C4'-P energy: -96.269 tors. eta vs tors. theta energy: -193.452 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2034.446835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.446835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.118214 (E_RNA) where: Base-Base interactions energy: -1400.063 where: short stacking energy: -596.874 Base-Backbone interact. energy: 2.040 local terms energy: -638.095436 where: bonds (distance) C4'-P energy: -113.249 bonds (distance) P-C4' energy: -111.135 flat angles C4'-P-C4' energy: -137.169 flat angles P-C4'-P energy: -97.862 tors. eta vs tors. theta energy: -178.681 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1985.318791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.318791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.255597 (E_RNA) where: Base-Base interactions energy: -1370.825 where: short stacking energy: -589.118 Base-Backbone interact. energy: -1.045 local terms energy: -615.385870 where: bonds (distance) C4'-P energy: -114.878 bonds (distance) P-C4' energy: -112.243 flat angles C4'-P-C4' energy: -132.599 flat angles P-C4'-P energy: -77.360 tors. eta vs tors. theta energy: -178.306 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1864.559205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.559205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.616538 (E_RNA) where: Base-Base interactions energy: -1284.734 where: short stacking energy: -534.722 Base-Backbone interact. energy: -1.172 local terms energy: -580.711221 where: bonds (distance) C4'-P energy: -102.357 bonds (distance) P-C4' energy: -95.714 flat angles C4'-P-C4' energy: -131.868 flat angles P-C4'-P energy: -88.696 tors. eta vs tors. theta energy: -162.076 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1846.125872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.125872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.424734 (E_RNA) where: Base-Base interactions energy: -1263.581 where: short stacking energy: -531.694 Base-Backbone interact. energy: -1.772 local terms energy: -583.071949 where: bonds (distance) C4'-P energy: -98.215 bonds (distance) P-C4' energy: -123.284 flat angles C4'-P-C4' energy: -131.827 flat angles P-C4'-P energy: -73.822 tors. eta vs tors. theta energy: -155.924 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1766.286745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.286745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.230676 (E_RNA) where: Base-Base interactions energy: -1218.169 where: short stacking energy: -503.102 Base-Backbone interact. energy: -4.284 local terms energy: -546.777194 where: bonds (distance) C4'-P energy: -99.917 bonds (distance) P-C4' energy: -111.640 flat angles C4'-P-C4' energy: -123.191 flat angles P-C4'-P energy: -73.138 tors. eta vs tors. theta energy: -138.892 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1752.470900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.470900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.764594 (E_RNA) where: Base-Base interactions energy: -1216.086 where: short stacking energy: -515.544 Base-Backbone interact. energy: -2.823 local terms energy: -535.855731 where: bonds (distance) C4'-P energy: -91.166 bonds (distance) P-C4' energy: -102.749 flat angles C4'-P-C4' energy: -133.893 flat angles P-C4'-P energy: -71.199 tors. eta vs tors. theta energy: -136.848 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1632.388373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.388373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.119016 (E_RNA) where: Base-Base interactions energy: -1129.684 where: short stacking energy: -452.115 Base-Backbone interact. energy: 1.913 local terms energy: -509.348315 where: bonds (distance) C4'-P energy: -104.632 bonds (distance) P-C4' energy: -103.876 flat angles C4'-P-C4' energy: -119.442 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -123.558 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2315.771038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.771038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.118743 (E_RNA) where: Base-Base interactions energy: -1605.972 where: short stacking energy: -660.790 Base-Backbone interact. energy: -0.266 local terms energy: -710.880443 where: bonds (distance) C4'-P energy: -130.329 bonds (distance) P-C4' energy: -130.898 flat angles C4'-P-C4' energy: -137.463 flat angles P-C4'-P energy: -105.730 tors. eta vs tors. theta energy: -206.461 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2239.627069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.627069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.907211 (E_RNA) where: Base-Base interactions energy: -1566.935 where: short stacking energy: -655.900 Base-Backbone interact. energy: 1.821 local terms energy: -675.793281 where: bonds (distance) C4'-P energy: -129.881 bonds (distance) P-C4' energy: -108.677 flat angles C4'-P-C4' energy: -145.573 flat angles P-C4'-P energy: -92.770 tors. eta vs tors. theta energy: -198.892 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: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2206.091130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.091130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.647158 (E_RNA) where: Base-Base interactions energy: -1558.748 where: short stacking energy: -662.551 Base-Backbone interact. energy: -3.060 local terms energy: -645.839385 where: bonds (distance) C4'-P energy: -113.781 bonds (distance) P-C4' energy: -118.514 flat angles C4'-P-C4' energy: -125.268 flat angles P-C4'-P energy: -92.186 tors. eta vs tors. theta energy: -196.091 Dist. restrs. and SS energy: 1.556 (S_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: 200 Temperature: 1.050000 Total energy: -2061.695403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.695403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.253155 (E_RNA) where: Base-Base interactions energy: -1423.299 where: short stacking energy: -619.271 Base-Backbone interact. energy: -1.219 local terms energy: -638.735651 where: bonds (distance) C4'-P energy: -121.160 bonds (distance) P-C4' energy: -119.093 flat angles C4'-P-C4' energy: -134.341 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -191.354 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2007.892087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.892087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.307428 (E_RNA) where: Base-Base interactions energy: -1411.671 where: short stacking energy: -592.272 Base-Backbone interact. energy: -2.834 local terms energy: -594.802863 where: bonds (distance) C4'-P energy: -107.815 bonds (distance) P-C4' energy: -107.955 flat angles C4'-P-C4' energy: -123.120 flat angles P-C4'-P energy: -81.960 tors. eta vs tors. theta energy: -173.954 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1895.143757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.143757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.775560 (E_RNA) where: Base-Base interactions energy: -1296.367 where: short stacking energy: -535.273 Base-Backbone interact. energy: -3.185 local terms energy: -597.222876 where: bonds (distance) C4'-P energy: -120.035 bonds (distance) P-C4' energy: -117.505 flat angles C4'-P-C4' energy: -123.289 flat angles P-C4'-P energy: -82.715 tors. eta vs tors. theta energy: -153.679 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1832.843169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.843169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.846508 (E_RNA) where: Base-Base interactions energy: -1269.421 where: short stacking energy: -534.678 Base-Backbone interact. energy: -1.434 local terms energy: -563.991430 where: bonds (distance) C4'-P energy: -108.060 bonds (distance) P-C4' energy: -95.409 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -74.428 tors. eta vs tors. theta energy: -158.443 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1799.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.098186 (E_RNA) where: Base-Base interactions energy: -1265.326 where: short stacking energy: -523.681 Base-Backbone interact. energy: 3.281 local terms energy: -540.053242 where: bonds (distance) C4'-P energy: -94.447 bonds (distance) P-C4' energy: -89.772 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -81.275 tors. eta vs tors. theta energy: -144.275 Dist. restrs. and SS energy: 2.560 (S_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: 200 Temperature: 1.300000 Total energy: -1731.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.339797 (E_RNA) where: Base-Base interactions energy: -1199.289 where: short stacking energy: -511.701 Base-Backbone interact. energy: -1.555 local terms energy: -535.495267 where: bonds (distance) C4'-P energy: -94.782 bonds (distance) P-C4' energy: -115.586 flat angles C4'-P-C4' energy: -118.727 flat angles P-C4'-P energy: -59.604 tors. eta vs tors. theta energy: -146.796 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1661.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.692804 (E_RNA) where: Base-Base interactions energy: -1153.430 where: short stacking energy: -489.122 Base-Backbone interact. energy: -0.452 local terms energy: -516.810663 where: bonds (distance) C4'-P energy: -99.293 bonds (distance) P-C4' energy: -96.501 flat angles C4'-P-C4' energy: -113.261 flat angles P-C4'-P energy: -82.856 tors. eta vs tors. theta energy: -124.900 Dist. restrs. and SS energy: 9.337 (S_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: 201 Temperature: 0.900000 Total energy: -2312.020224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.020224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.497502 (E_RNA) where: Base-Base interactions energy: -1594.484 where: short stacking energy: -659.735 Base-Backbone interact. energy: -3.059 local terms energy: -715.954338 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -128.836 flat angles C4'-P-C4' energy: -150.692 flat angles P-C4'-P energy: -108.179 tors. eta vs tors. theta energy: -199.786 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2246.297069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.297069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.137151 (E_RNA) where: Base-Base interactions energy: -1569.553 where: short stacking energy: -655.608 Base-Backbone interact. energy: -4.937 local terms energy: -673.646686 where: bonds (distance) C4'-P energy: -125.550 bonds (distance) P-C4' energy: -110.802 flat angles C4'-P-C4' energy: -147.163 flat angles P-C4'-P energy: -86.632 tors. eta vs tors. theta energy: -203.498 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2190.429632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.429632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.411522 (E_RNA) where: Base-Base interactions energy: -1540.033 where: short stacking energy: -631.412 Base-Backbone interact. energy: -4.726 local terms energy: -647.653382 where: bonds (distance) C4'-P energy: -112.107 bonds (distance) P-C4' energy: -117.884 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -96.615 tors. eta vs tors. theta energy: -186.062 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2060.319595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.319595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.581102 (E_RNA) where: Base-Base interactions energy: -1417.514 where: short stacking energy: -615.025 Base-Backbone interact. energy: -2.344 local terms energy: -641.723263 where: bonds (distance) C4'-P energy: -107.608 bonds (distance) P-C4' energy: -119.201 flat angles C4'-P-C4' energy: -136.586 flat angles P-C4'-P energy: -97.786 tors. eta vs tors. theta energy: -180.542 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2045.748698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.748698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.245870 (E_RNA) where: Base-Base interactions energy: -1408.296 where: short stacking energy: -595.259 Base-Backbone interact. energy: 0.059 local terms energy: -640.008631 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -115.780 flat angles C4'-P-C4' energy: -135.336 flat angles P-C4'-P energy: -88.098 tors. eta vs tors. theta energy: -173.105 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1886.280837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.280837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.014311 (E_RNA) where: Base-Base interactions energy: -1290.478 where: short stacking energy: -554.457 Base-Backbone interact. energy: -0.895 local terms energy: -596.641449 where: bonds (distance) C4'-P energy: -100.091 bonds (distance) P-C4' energy: -113.230 flat angles C4'-P-C4' energy: -132.493 flat angles P-C4'-P energy: -87.538 tors. eta vs tors. theta energy: -163.290 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1816.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.225724 (E_RNA) where: Base-Base interactions energy: -1260.144 where: short stacking energy: -507.741 Base-Backbone interact. energy: 1.357 local terms energy: -559.438712 where: bonds (distance) C4'-P energy: -93.371 bonds (distance) P-C4' energy: -120.807 flat angles C4'-P-C4' energy: -129.965 flat angles P-C4'-P energy: -71.957 tors. eta vs tors. theta energy: -143.339 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1773.984342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.984342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.092615 (E_RNA) where: Base-Base interactions energy: -1223.708 where: short stacking energy: -539.355 Base-Backbone interact. energy: -2.433 local terms energy: -551.951359 where: bonds (distance) C4'-P energy: -104.041 bonds (distance) P-C4' energy: -81.914 flat angles C4'-P-C4' energy: -118.089 flat angles P-C4'-P energy: -93.270 tors. eta vs tors. theta energy: -154.637 Dist. restrs. and SS energy: 4.108 (S_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: 201 Temperature: 1.300000 Total energy: -1755.394310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.394310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.130740 (E_RNA) where: Base-Base interactions energy: -1205.877 where: short stacking energy: -508.380 Base-Backbone interact. energy: 0.819 local terms energy: -554.072746 where: bonds (distance) C4'-P energy: -95.712 bonds (distance) P-C4' energy: -106.753 flat angles C4'-P-C4' energy: -116.369 flat angles P-C4'-P energy: -79.176 tors. eta vs tors. theta energy: -156.062 Dist. restrs. and SS energy: 3.736 (S_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: 201 Temperature: 1.350000 Total energy: -1692.397872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.397872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.205721 (E_RNA) where: Base-Base interactions energy: -1163.522 where: short stacking energy: -478.971 Base-Backbone interact. energy: -1.585 local terms energy: -532.098639 where: bonds (distance) C4'-P energy: -110.679 bonds (distance) P-C4' energy: -105.936 flat angles C4'-P-C4' energy: -115.646 flat angles P-C4'-P energy: -69.207 tors. eta vs tors. theta energy: -130.630 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2303.013431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.013431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.871049 (E_RNA) where: Base-Base interactions energy: -1599.896 where: short stacking energy: -666.783 Base-Backbone interact. energy: -2.540 local terms energy: -701.435168 where: bonds (distance) C4'-P energy: -115.684 bonds (distance) P-C4' energy: -127.779 flat angles C4'-P-C4' energy: -153.375 flat angles P-C4'-P energy: -107.961 tors. eta vs tors. theta energy: -196.637 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2258.706058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.706058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.006906 (E_RNA) where: Base-Base interactions energy: -1548.232 where: short stacking energy: -668.305 Base-Backbone interact. energy: -2.185 local terms energy: -709.589735 where: bonds (distance) C4'-P energy: -131.743 bonds (distance) P-C4' energy: -129.585 flat angles C4'-P-C4' energy: -141.732 flat angles P-C4'-P energy: -103.085 tors. eta vs tors. theta energy: -203.444 Dist. restrs. and SS energy: 1.301 (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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2189.082381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.082381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.058940 (E_RNA) where: Base-Base interactions energy: -1505.592 where: short stacking energy: -632.095 Base-Backbone interact. energy: -6.359 local terms energy: -679.107318 where: bonds (distance) C4'-P energy: -117.403 bonds (distance) P-C4' energy: -128.673 flat angles C4'-P-C4' energy: -146.312 flat angles P-C4'-P energy: -92.294 tors. eta vs tors. theta energy: -194.426 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2089.701625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.701625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.003415 (E_RNA) where: Base-Base interactions energy: -1440.348 where: short stacking energy: -597.592 Base-Backbone interact. energy: -3.137 local terms energy: -647.518680 where: bonds (distance) C4'-P energy: -110.554 bonds (distance) P-C4' energy: -113.116 flat angles C4'-P-C4' energy: -136.891 flat angles P-C4'-P energy: -87.468 tors. eta vs tors. theta energy: -199.490 Dist. restrs. and SS energy: 1.302 (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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2004.749568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.749568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.655270 (E_RNA) where: Base-Base interactions energy: -1373.831 where: short stacking energy: -589.663 Base-Backbone interact. energy: -2.941 local terms energy: -629.883833 where: bonds (distance) C4'-P energy: -111.112 bonds (distance) P-C4' energy: -112.032 flat angles C4'-P-C4' energy: -131.080 flat angles P-C4'-P energy: -89.170 tors. eta vs tors. theta energy: -186.489 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1893.236013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.236013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.537842 (E_RNA) where: Base-Base interactions energy: -1330.859 where: short stacking energy: -558.189 Base-Backbone interact. energy: -2.733 local terms energy: -560.946454 where: bonds (distance) C4'-P energy: -88.459 bonds (distance) P-C4' energy: -109.501 flat angles C4'-P-C4' energy: -134.337 flat angles P-C4'-P energy: -70.752 tors. eta vs tors. theta energy: -157.898 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1857.634661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.634661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.263041 (E_RNA) where: Base-Base interactions energy: -1290.315 where: short stacking energy: -527.477 Base-Backbone interact. energy: -1.181 local terms energy: -573.767762 where: bonds (distance) C4'-P energy: -105.976 bonds (distance) P-C4' energy: -107.721 flat angles C4'-P-C4' energy: -128.726 flat angles P-C4'-P energy: -70.906 tors. eta vs tors. theta energy: -160.439 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1797.308236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.308236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.395444 (E_RNA) where: Base-Base interactions energy: -1242.441 where: short stacking energy: -517.229 Base-Backbone interact. energy: -1.859 local terms energy: -555.094708 where: bonds (distance) C4'-P energy: -96.764 bonds (distance) P-C4' energy: -113.065 flat angles C4'-P-C4' energy: -121.804 flat angles P-C4'-P energy: -79.572 tors. eta vs tors. theta energy: -143.890 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1704.549513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.549513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.523409 (E_RNA) where: Base-Base interactions energy: -1204.074 where: short stacking energy: -524.811 Base-Backbone interact. energy: 0.561 local terms energy: -504.010734 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -99.733 flat angles P-C4'-P energy: -81.481 tors. eta vs tors. theta energy: -145.111 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1723.133066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.133066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.475715 (E_RNA) where: Base-Base interactions energy: -1226.965 where: short stacking energy: -500.387 Base-Backbone interact. energy: 1.230 local terms energy: -500.740906 where: bonds (distance) C4'-P energy: -86.612 bonds (distance) P-C4' energy: -95.590 flat angles C4'-P-C4' energy: -101.587 flat angles P-C4'-P energy: -72.938 tors. eta vs tors. theta energy: -144.015 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2270.637498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.637498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.478347 (E_RNA) where: Base-Base interactions energy: -1586.792 where: short stacking energy: -650.687 Base-Backbone interact. energy: 0.030 local terms energy: -685.716267 where: bonds (distance) C4'-P energy: -115.569 bonds (distance) P-C4' energy: -115.079 flat angles C4'-P-C4' energy: -146.114 flat angles P-C4'-P energy: -105.539 tors. eta vs tors. theta energy: -203.415 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2251.432167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.432167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.400374 (E_RNA) where: Base-Base interactions energy: -1565.248 where: short stacking energy: -622.227 Base-Backbone interact. energy: -1.657 local terms energy: -686.495455 where: bonds (distance) C4'-P energy: -113.693 bonds (distance) P-C4' energy: -122.590 flat angles C4'-P-C4' energy: -148.743 flat angles P-C4'-P energy: -95.739 tors. eta vs tors. theta energy: -205.732 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2197.049648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.049648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.991631 (E_RNA) where: Base-Base interactions energy: -1543.219 where: short stacking energy: -641.747 Base-Backbone interact. energy: -4.572 local terms energy: -651.199982 where: bonds (distance) C4'-P energy: -107.829 bonds (distance) P-C4' energy: -129.813 flat angles C4'-P-C4' energy: -139.746 flat angles P-C4'-P energy: -79.224 tors. eta vs tors. theta energy: -194.587 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2094.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.735562 (E_RNA) where: Base-Base interactions energy: -1440.983 where: short stacking energy: -603.444 Base-Backbone interact. energy: -3.266 local terms energy: -652.486213 where: bonds (distance) C4'-P energy: -106.928 bonds (distance) P-C4' energy: -140.308 flat angles C4'-P-C4' energy: -135.243 flat angles P-C4'-P energy: -82.777 tors. eta vs tors. theta energy: -187.231 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1995.932805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.932805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.172597 (E_RNA) where: Base-Base interactions energy: -1371.738 where: short stacking energy: -599.601 Base-Backbone interact. energy: 1.996 local terms energy: -629.430992 where: bonds (distance) C4'-P energy: -122.086 bonds (distance) P-C4' energy: -109.229 flat angles C4'-P-C4' energy: -132.921 flat angles P-C4'-P energy: -89.130 tors. eta vs tors. theta energy: -176.065 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1905.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.099987 (E_RNA) where: Base-Base interactions energy: -1337.266 where: short stacking energy: -540.123 Base-Backbone interact. energy: -0.792 local terms energy: -572.042331 where: bonds (distance) C4'-P energy: -106.738 bonds (distance) P-C4' energy: -108.747 flat angles C4'-P-C4' energy: -116.749 flat angles P-C4'-P energy: -78.671 tors. eta vs tors. theta energy: -161.137 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1845.098151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.098151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.272510 (E_RNA) where: Base-Base interactions energy: -1282.776 where: short stacking energy: -554.816 Base-Backbone interact. energy: -4.236 local terms energy: -565.260875 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -105.111 flat angles C4'-P-C4' energy: -122.315 flat angles P-C4'-P energy: -90.356 tors. eta vs tors. theta energy: -159.504 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1792.096362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.096362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.515688 (E_RNA) where: Base-Base interactions energy: -1249.860 where: short stacking energy: -511.378 Base-Backbone interact. energy: -2.216 local terms energy: -543.439613 where: bonds (distance) C4'-P energy: -110.766 bonds (distance) P-C4' energy: -102.181 flat angles C4'-P-C4' energy: -106.963 flat angles P-C4'-P energy: -71.780 tors. eta vs tors. theta energy: -151.749 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1709.905501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.905501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.503335 (E_RNA) where: Base-Base interactions energy: -1172.736 where: short stacking energy: -484.795 Base-Backbone interact. energy: -0.783 local terms energy: -539.984211 where: bonds (distance) C4'-P energy: -110.236 bonds (distance) P-C4' energy: -110.720 flat angles C4'-P-C4' energy: -99.918 flat angles P-C4'-P energy: -75.535 tors. eta vs tors. theta energy: -143.576 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1648.843859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.843859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.252297 (E_RNA) where: Base-Base interactions energy: -1173.233 where: short stacking energy: -492.219 Base-Backbone interact. energy: -0.835 local terms energy: -479.184832 where: bonds (distance) C4'-P energy: -96.499 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -73.593 tors. eta vs tors. theta energy: -141.045 Dist. restrs. and SS energy: 4.408 (S_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: 204 Temperature: 0.900000 Total energy: -2306.761711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.761711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.711046 (E_RNA) where: Base-Base interactions energy: -1579.832 where: short stacking energy: -689.347 Base-Backbone interact. energy: -0.901 local terms energy: -726.978579 where: bonds (distance) C4'-P energy: -131.567 bonds (distance) P-C4' energy: -128.925 flat angles C4'-P-C4' energy: -147.689 flat angles P-C4'-P energy: -104.630 tors. eta vs tors. theta energy: -214.168 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2256.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.516366 (E_RNA) where: Base-Base interactions energy: -1569.995 where: short stacking energy: -621.866 Base-Backbone interact. energy: -4.434 local terms energy: -684.087355 where: bonds (distance) C4'-P energy: -124.340 bonds (distance) P-C4' energy: -137.550 flat angles C4'-P-C4' energy: -140.808 flat angles P-C4'-P energy: -89.599 tors. eta vs tors. theta energy: -191.791 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2154.272556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.272556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.544107 (E_RNA) where: Base-Base interactions energy: -1489.108 where: short stacking energy: -606.729 Base-Backbone interact. energy: 1.276 local terms energy: -668.712134 where: bonds (distance) C4'-P energy: -132.474 bonds (distance) P-C4' energy: -119.457 flat angles C4'-P-C4' energy: -142.404 flat angles P-C4'-P energy: -89.391 tors. eta vs tors. theta energy: -184.986 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2065.236657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.236657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.966338 (E_RNA) where: Base-Base interactions energy: -1397.410 where: short stacking energy: -606.519 Base-Backbone interact. energy: -2.770 local terms energy: -666.787031 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -117.268 flat angles C4'-P-C4' energy: -145.330 flat angles P-C4'-P energy: -99.942 tors. eta vs tors. theta energy: -180.793 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1979.497113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.497113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.197758 (E_RNA) where: Base-Base interactions energy: -1354.837 where: short stacking energy: -548.397 Base-Backbone interact. energy: -2.300 local terms energy: -625.060293 where: bonds (distance) C4'-P energy: -124.267 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -139.194 flat angles P-C4'-P energy: -90.482 tors. eta vs tors. theta energy: -163.922 Dist. restrs. and SS energy: 2.701 (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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1933.819777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.819777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.633633 (E_RNA) where: Base-Base interactions energy: -1331.460 where: short stacking energy: -563.614 Base-Backbone interact. energy: -0.097 local terms energy: -605.075802 where: bonds (distance) C4'-P energy: -112.977 bonds (distance) P-C4' energy: -107.451 flat angles C4'-P-C4' energy: -132.315 flat angles P-C4'-P energy: -84.563 tors. eta vs tors. theta energy: -167.770 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1865.734842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.734842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.269168 (E_RNA) where: Base-Base interactions energy: -1270.994 where: short stacking energy: -536.908 Base-Backbone interact. energy: -3.211 local terms energy: -599.063328 where: bonds (distance) C4'-P energy: -106.384 bonds (distance) P-C4' energy: -113.390 flat angles C4'-P-C4' energy: -128.893 flat angles P-C4'-P energy: -85.027 tors. eta vs tors. theta energy: -165.369 Dist. restrs. and SS energy: 7.534 (S_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: 204 Temperature: 1.250000 Total energy: -1809.905711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.905711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.203323 (E_RNA) where: Base-Base interactions energy: -1270.883 where: short stacking energy: -527.908 Base-Backbone interact. energy: -0.814 local terms energy: -541.505837 where: bonds (distance) C4'-P energy: -94.333 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -112.663 flat angles P-C4'-P energy: -76.940 tors. eta vs tors. theta energy: -158.381 Dist. restrs. and SS energy: 3.298 (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: 204 Temperature: 1.300000 Total energy: -1711.609149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.609149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.007408 (E_RNA) where: Base-Base interactions energy: -1200.622 where: short stacking energy: -517.503 Base-Backbone interact. energy: 0.559 local terms energy: -516.944238 where: bonds (distance) C4'-P energy: -96.248 bonds (distance) P-C4' energy: -101.804 flat angles C4'-P-C4' energy: -108.106 flat angles P-C4'-P energy: -74.329 tors. eta vs tors. theta energy: -136.456 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1674.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.068370 (E_RNA) where: Base-Base interactions energy: -1158.827 where: short stacking energy: -480.218 Base-Backbone interact. energy: -0.843 local terms energy: -518.397725 where: bonds (distance) C4'-P energy: -108.956 bonds (distance) P-C4' energy: -99.018 flat angles C4'-P-C4' energy: -111.489 flat angles P-C4'-P energy: -69.386 tors. eta vs tors. theta energy: -129.547 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2281.998076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.998076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.424489 (E_RNA) where: Base-Base interactions energy: -1588.822 where: short stacking energy: -676.755 Base-Backbone interact. energy: -3.760 local terms energy: -690.842195 where: bonds (distance) C4'-P energy: -129.227 bonds (distance) P-C4' energy: -123.429 flat angles C4'-P-C4' energy: -139.805 flat angles P-C4'-P energy: -103.260 tors. eta vs tors. theta energy: -195.122 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2236.819367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.819367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.535809 (E_RNA) where: Base-Base interactions energy: -1551.757 where: short stacking energy: -661.471 Base-Backbone interact. energy: -2.852 local terms energy: -684.926746 where: bonds (distance) C4'-P energy: -115.947 bonds (distance) P-C4' energy: -116.372 flat angles C4'-P-C4' energy: -153.935 flat angles P-C4'-P energy: -91.640 tors. eta vs tors. theta energy: -207.033 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2163.108789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.108789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.983661 (E_RNA) where: Base-Base interactions energy: -1493.996 where: short stacking energy: -608.252 Base-Backbone interact. energy: -2.578 local terms energy: -668.409574 where: bonds (distance) C4'-P energy: -108.446 bonds (distance) P-C4' energy: -126.187 flat angles C4'-P-C4' energy: -146.207 flat angles P-C4'-P energy: -99.568 tors. eta vs tors. theta energy: -188.002 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: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2064.205207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.205207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.115511 (E_RNA) where: Base-Base interactions energy: -1428.410 where: short stacking energy: -624.380 Base-Backbone interact. energy: -0.533 local terms energy: -637.172576 where: bonds (distance) C4'-P energy: -114.595 bonds (distance) P-C4' energy: -108.144 flat angles C4'-P-C4' energy: -132.596 flat angles P-C4'-P energy: -95.538 tors. eta vs tors. theta energy: -186.299 Dist. restrs. and SS energy: 1.910 (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: 205 Temperature: 1.100000 Total energy: -1978.685899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.685899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.790974 (E_RNA) where: Base-Base interactions energy: -1362.113 where: short stacking energy: -583.750 Base-Backbone interact. energy: -0.430 local terms energy: -618.247955 where: bonds (distance) C4'-P energy: -110.785 bonds (distance) P-C4' energy: -111.125 flat angles C4'-P-C4' energy: -130.650 flat angles P-C4'-P energy: -88.937 tors. eta vs tors. theta energy: -176.751 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1931.451416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.451416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.472634 (E_RNA) where: Base-Base interactions energy: -1358.002 where: short stacking energy: -564.263 Base-Backbone interact. energy: -0.791 local terms energy: -577.679765 where: bonds (distance) C4'-P energy: -108.927 bonds (distance) P-C4' energy: -111.294 flat angles C4'-P-C4' energy: -111.412 flat angles P-C4'-P energy: -74.814 tors. eta vs tors. theta energy: -171.234 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1881.643331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.643331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.098140 (E_RNA) where: Base-Base interactions energy: -1317.748 where: short stacking energy: -547.413 Base-Backbone interact. energy: -0.019 local terms energy: -571.331541 where: bonds (distance) C4'-P energy: -99.286 bonds (distance) P-C4' energy: -115.950 flat angles C4'-P-C4' energy: -116.339 flat angles P-C4'-P energy: -79.404 tors. eta vs tors. theta energy: -160.352 Dist. restrs. and SS energy: 7.455 (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: 205 Temperature: 1.250000 Total energy: -1751.484864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.484864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.268489 (E_RNA) where: Base-Base interactions energy: -1208.955 where: short stacking energy: -487.762 Base-Backbone interact. energy: 2.632 local terms energy: -547.945358 where: bonds (distance) C4'-P energy: -94.646 bonds (distance) P-C4' energy: -101.225 flat angles C4'-P-C4' energy: -128.259 flat angles P-C4'-P energy: -84.890 tors. eta vs tors. theta energy: -138.926 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1724.698204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.698204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.749448 (E_RNA) where: Base-Base interactions energy: -1175.716 where: short stacking energy: -491.197 Base-Backbone interact. energy: -3.094 local terms energy: -551.939299 where: bonds (distance) C4'-P energy: -95.234 bonds (distance) P-C4' energy: -123.274 flat angles C4'-P-C4' energy: -118.786 flat angles P-C4'-P energy: -73.784 tors. eta vs tors. theta energy: -140.860 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1700.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.068004 (E_RNA) where: Base-Base interactions energy: -1174.222 where: short stacking energy: -482.240 Base-Backbone interact. energy: 3.477 local terms energy: -532.323119 where: bonds (distance) C4'-P energy: -98.683 bonds (distance) P-C4' energy: -98.430 flat angles C4'-P-C4' energy: -128.446 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -139.263 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2280.511175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.511175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.629262 (E_RNA) where: Base-Base interactions energy: -1611.525 where: short stacking energy: -698.204 Base-Backbone interact. energy: -2.231 local terms energy: -667.873235 where: bonds (distance) C4'-P energy: -120.185 bonds (distance) P-C4' energy: -117.489 flat angles C4'-P-C4' energy: -132.111 flat angles P-C4'-P energy: -85.864 tors. eta vs tors. theta energy: -212.223 Dist. restrs. and SS energy: 1.118 (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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2267.079436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.079436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.470089 (E_RNA) where: Base-Base interactions energy: -1574.350 where: short stacking energy: -659.325 Base-Backbone interact. energy: 0.943 local terms energy: -695.063605 where: bonds (distance) C4'-P energy: -133.379 bonds (distance) P-C4' energy: -115.489 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -87.437 tors. eta vs tors. theta energy: -207.252 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2152.007109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.007109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.049800 (E_RNA) where: Base-Base interactions energy: -1495.376 where: short stacking energy: -634.999 Base-Backbone interact. energy: -3.483 local terms energy: -655.191455 where: bonds (distance) C4'-P energy: -122.231 bonds (distance) P-C4' energy: -112.997 flat angles C4'-P-C4' energy: -131.748 flat angles P-C4'-P energy: -95.793 tors. eta vs tors. theta energy: -192.423 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2053.144798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.144798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.376295 (E_RNA) where: Base-Base interactions energy: -1400.159 where: short stacking energy: -595.585 Base-Backbone interact. energy: -0.062 local terms energy: -654.155583 where: bonds (distance) C4'-P energy: -113.703 bonds (distance) P-C4' energy: -125.268 flat angles C4'-P-C4' energy: -144.368 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -190.300 Dist. restrs. and SS energy: 1.231 (S_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: 206 Temperature: 1.100000 Total energy: -1978.498388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.498388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.902786 (E_RNA) where: Base-Base interactions energy: -1370.770 where: short stacking energy: -586.464 Base-Backbone interact. energy: 0.572 local terms energy: -610.704846 where: bonds (distance) C4'-P energy: -112.218 bonds (distance) P-C4' energy: -119.764 flat angles C4'-P-C4' energy: -132.024 flat angles P-C4'-P energy: -74.675 tors. eta vs tors. theta energy: -172.024 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1913.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.013441 (E_RNA) where: Base-Base interactions energy: -1342.432 where: short stacking energy: -557.578 Base-Backbone interact. energy: -0.495 local terms energy: -572.086612 where: bonds (distance) C4'-P energy: -98.578 bonds (distance) P-C4' energy: -105.692 flat angles C4'-P-C4' energy: -128.035 flat angles P-C4'-P energy: -73.645 tors. eta vs tors. theta energy: -166.136 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1878.233590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.233590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.999040 (E_RNA) where: Base-Base interactions energy: -1293.729 where: short stacking energy: -538.712 Base-Backbone interact. energy: -1.105 local terms energy: -591.165283 where: bonds (distance) C4'-P energy: -107.499 bonds (distance) P-C4' energy: -122.845 flat angles C4'-P-C4' energy: -125.553 flat angles P-C4'-P energy: -76.275 tors. eta vs tors. theta energy: -158.992 Dist. restrs. and SS energy: 7.765 (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: 206 Temperature: 1.250000 Total energy: -1800.128838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.128838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.089251 (E_RNA) where: Base-Base interactions energy: -1219.802 where: short stacking energy: -540.296 Base-Backbone interact. energy: -2.349 local terms energy: -580.938224 where: bonds (distance) C4'-P energy: -122.467 bonds (distance) P-C4' energy: -94.744 flat angles C4'-P-C4' energy: -127.582 flat angles P-C4'-P energy: -74.512 tors. eta vs tors. theta energy: -161.633 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1738.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.937086 (E_RNA) where: Base-Base interactions energy: -1197.960 where: short stacking energy: -503.113 Base-Backbone interact. energy: -0.607 local terms energy: -542.370316 where: bonds (distance) C4'-P energy: -103.245 bonds (distance) P-C4' energy: -101.076 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -149.160 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1675.157321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.157321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.553427 (E_RNA) where: Base-Base interactions energy: -1170.283 where: short stacking energy: -495.513 Base-Backbone interact. energy: -1.049 local terms energy: -509.221534 where: bonds (distance) C4'-P energy: -95.536 bonds (distance) P-C4' energy: -80.405 flat angles C4'-P-C4' energy: -113.020 flat angles P-C4'-P energy: -83.212 tors. eta vs tors. theta energy: -137.049 Dist. restrs. and SS energy: 5.396 (S_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: 207 Temperature: 0.900000 Total energy: -2266.249116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.249116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.419013 (E_RNA) where: Base-Base interactions energy: -1585.230 where: short stacking energy: -671.566 Base-Backbone interact. energy: -2.776 local terms energy: -679.413495 where: bonds (distance) C4'-P energy: -114.238 bonds (distance) P-C4' energy: -122.418 flat angles C4'-P-C4' energy: -143.108 flat angles P-C4'-P energy: -99.582 tors. eta vs tors. theta energy: -200.068 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2246.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.887819 (E_RNA) where: Base-Base interactions energy: -1568.696 where: short stacking energy: -669.991 Base-Backbone interact. energy: -4.650 local terms energy: -674.541657 where: bonds (distance) C4'-P energy: -107.704 bonds (distance) P-C4' energy: -121.857 flat angles C4'-P-C4' energy: -152.333 flat angles P-C4'-P energy: -91.820 tors. eta vs tors. theta energy: -200.826 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2142.546002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.546002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.270543 (E_RNA) where: Base-Base interactions energy: -1476.930 where: short stacking energy: -604.688 Base-Backbone interact. energy: -6.818 local terms energy: -660.522766 where: bonds (distance) C4'-P energy: -112.541 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -146.452 flat angles P-C4'-P energy: -98.329 tors. eta vs tors. theta energy: -177.150 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2045.624850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.624850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.660482 (E_RNA) where: Base-Base interactions energy: -1415.974 where: short stacking energy: -602.575 Base-Backbone interact. energy: 2.005 local terms energy: -633.692316 where: bonds (distance) C4'-P energy: -104.710 bonds (distance) P-C4' energy: -120.329 flat angles C4'-P-C4' energy: -129.870 flat angles P-C4'-P energy: -100.313 tors. eta vs tors. theta energy: -178.469 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1992.353870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.353870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.752576 (E_RNA) where: Base-Base interactions energy: -1365.421 where: short stacking energy: -583.915 Base-Backbone interact. energy: -2.080 local terms energy: -626.251508 where: bonds (distance) C4'-P energy: -107.295 bonds (distance) P-C4' energy: -122.438 flat angles C4'-P-C4' energy: -134.039 flat angles P-C4'-P energy: -82.393 tors. eta vs tors. theta energy: -180.086 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1929.915151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.915151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.373807 (E_RNA) where: Base-Base interactions energy: -1333.241 where: short stacking energy: -567.934 Base-Backbone interact. energy: 2.919 local terms energy: -601.051669 where: bonds (distance) C4'-P energy: -94.053 bonds (distance) P-C4' energy: -103.152 flat angles C4'-P-C4' energy: -144.101 flat angles P-C4'-P energy: -86.471 tors. eta vs tors. theta energy: -173.275 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1859.736366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.736366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.077514 (E_RNA) where: Base-Base interactions energy: -1263.844 where: short stacking energy: -536.644 Base-Backbone interact. energy: -0.131 local terms energy: -599.102667 where: bonds (distance) C4'-P energy: -109.546 bonds (distance) P-C4' energy: -106.544 flat angles C4'-P-C4' energy: -125.680 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -161.499 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1755.785668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.785668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.473590 (E_RNA) where: Base-Base interactions energy: -1222.978 where: short stacking energy: -524.117 Base-Backbone interact. energy: 3.478 local terms energy: -538.973357 where: bonds (distance) C4'-P energy: -100.865 bonds (distance) P-C4' energy: -96.251 flat angles C4'-P-C4' energy: -109.442 flat angles P-C4'-P energy: -76.062 tors. eta vs tors. theta energy: -156.354 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1752.169263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.169263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.311672 (E_RNA) where: Base-Base interactions energy: -1228.343 where: short stacking energy: -514.724 Base-Backbone interact. energy: -1.331 local terms energy: -526.637362 where: bonds (distance) C4'-P energy: -89.667 bonds (distance) P-C4' energy: -102.953 flat angles C4'-P-C4' energy: -116.531 flat angles P-C4'-P energy: -68.830 tors. eta vs tors. theta energy: -148.655 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1694.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.390169 (E_RNA) where: Base-Base interactions energy: -1191.765 where: short stacking energy: -501.967 Base-Backbone interact. energy: -3.835 local terms energy: -501.790375 where: bonds (distance) C4'-P energy: -94.260 bonds (distance) P-C4' energy: -84.135 flat angles C4'-P-C4' energy: -119.745 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -132.720 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2298.471827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.471827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.704198 (E_RNA) where: Base-Base interactions energy: -1582.650 where: short stacking energy: -682.918 Base-Backbone interact. energy: -0.978 local terms energy: -716.075697 where: bonds (distance) C4'-P energy: -137.409 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -144.743 flat angles P-C4'-P energy: -104.104 tors. eta vs tors. theta energy: -202.725 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2252.821647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.821647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.740096 (E_RNA) where: Base-Base interactions energy: -1572.279 where: short stacking energy: -653.862 Base-Backbone interact. energy: -2.329 local terms energy: -680.131607 where: bonds (distance) C4'-P energy: -123.904 bonds (distance) P-C4' energy: -117.849 flat angles C4'-P-C4' energy: -141.794 flat angles P-C4'-P energy: -96.061 tors. eta vs tors. theta energy: -200.524 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2138.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.177169 (E_RNA) where: Base-Base interactions energy: -1471.379 where: short stacking energy: -606.286 Base-Backbone interact. energy: -2.017 local terms energy: -666.781826 where: bonds (distance) C4'-P energy: -118.953 bonds (distance) P-C4' energy: -136.054 flat angles C4'-P-C4' energy: -143.799 flat angles P-C4'-P energy: -80.085 tors. eta vs tors. theta energy: -187.891 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2046.017279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.017279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.782896 (E_RNA) where: Base-Base interactions energy: -1389.405 where: short stacking energy: -599.932 Base-Backbone interact. energy: 1.716 local terms energy: -660.094359 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -129.676 flat angles C4'-P-C4' energy: -145.196 flat angles P-C4'-P energy: -92.242 tors. eta vs tors. theta energy: -186.445 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1980.268720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.268720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.830411 (E_RNA) where: Base-Base interactions energy: -1349.654 where: short stacking energy: -578.735 Base-Backbone interact. energy: 1.037 local terms energy: -633.212790 where: bonds (distance) C4'-P energy: -103.295 bonds (distance) P-C4' energy: -115.873 flat angles C4'-P-C4' energy: -134.645 flat angles P-C4'-P energy: -105.124 tors. eta vs tors. theta energy: -174.275 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1894.122351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.122351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.782929 (E_RNA) where: Base-Base interactions energy: -1296.897 where: short stacking energy: -555.469 Base-Backbone interact. energy: -3.412 local terms energy: -595.473898 where: bonds (distance) C4'-P energy: -106.808 bonds (distance) P-C4' energy: -113.651 flat angles C4'-P-C4' energy: -130.016 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -161.220 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1864.207736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.207736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.337557 (E_RNA) where: Base-Base interactions energy: -1266.327 where: short stacking energy: -519.679 Base-Backbone interact. energy: -1.452 local terms energy: -598.557906 where: bonds (distance) C4'-P energy: -114.592 bonds (distance) P-C4' energy: -113.067 flat angles C4'-P-C4' energy: -131.459 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -156.979 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1816.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.292296 (E_RNA) where: Base-Base interactions energy: -1274.665 where: short stacking energy: -539.880 Base-Backbone interact. energy: 0.665 local terms energy: -545.292540 where: bonds (distance) C4'-P energy: -101.751 bonds (distance) P-C4' energy: -93.762 flat angles C4'-P-C4' energy: -123.760 flat angles P-C4'-P energy: -61.319 tors. eta vs tors. theta energy: -164.701 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1719.458335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.458335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.760647 (E_RNA) where: Base-Base interactions energy: -1197.379 where: short stacking energy: -515.457 Base-Backbone interact. energy: -2.115 local terms energy: -528.267319 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -111.971 flat angles C4'-P-C4' energy: -120.670 flat angles P-C4'-P energy: -80.654 tors. eta vs tors. theta energy: -138.675 Dist. restrs. and SS energy: 8.302 (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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1635.773479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.773479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.675197 (E_RNA) where: Base-Base interactions energy: -1152.370 where: short stacking energy: -481.486 Base-Backbone interact. energy: 6.383 local terms energy: -492.687863 where: bonds (distance) C4'-P energy: -97.005 bonds (distance) P-C4' energy: -89.201 flat angles C4'-P-C4' energy: -101.222 flat angles P-C4'-P energy: -68.692 tors. eta vs tors. theta energy: -136.568 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2312.949300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.949300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.925989 (E_RNA) where: Base-Base interactions energy: -1608.265 where: short stacking energy: -651.008 Base-Backbone interact. energy: -4.289 local terms energy: -701.372021 where: bonds (distance) C4'-P energy: -106.196 bonds (distance) P-C4' energy: -131.621 flat angles C4'-P-C4' energy: -146.610 flat angles P-C4'-P energy: -112.493 tors. eta vs tors. theta energy: -204.452 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2241.540613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.540613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.299422 (E_RNA) where: Base-Base interactions energy: -1556.701 where: short stacking energy: -652.991 Base-Backbone interact. energy: -3.632 local terms energy: -682.966305 where: bonds (distance) C4'-P energy: -117.482 bonds (distance) P-C4' energy: -126.216 flat angles C4'-P-C4' energy: -142.306 flat angles P-C4'-P energy: -99.477 tors. eta vs tors. theta energy: -197.485 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2142.230423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.230423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.432323 (E_RNA) where: Base-Base interactions energy: -1474.909 where: short stacking energy: -622.203 Base-Backbone interact. energy: 1.681 local terms energy: -671.203931 where: bonds (distance) C4'-P energy: -124.792 bonds (distance) P-C4' energy: -122.540 flat angles C4'-P-C4' energy: -146.813 flat angles P-C4'-P energy: -91.468 tors. eta vs tors. theta energy: -185.590 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2043.117799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.117799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.227120 (E_RNA) where: Base-Base interactions energy: -1410.645 where: short stacking energy: -606.221 Base-Backbone interact. energy: -0.728 local terms energy: -638.853796 where: bonds (distance) C4'-P energy: -98.544 bonds (distance) P-C4' energy: -126.593 flat angles C4'-P-C4' energy: -140.667 flat angles P-C4'-P energy: -88.028 tors. eta vs tors. theta energy: -185.022 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1979.149478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.149478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.139426 (E_RNA) where: Base-Base interactions energy: -1355.780 where: short stacking energy: -568.658 Base-Backbone interact. energy: 0.445 local terms energy: -625.804137 where: bonds (distance) C4'-P energy: -106.791 bonds (distance) P-C4' energy: -125.271 flat angles C4'-P-C4' energy: -129.037 flat angles P-C4'-P energy: -101.686 tors. eta vs tors. theta energy: -163.019 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1911.968492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.968492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.929122 (E_RNA) where: Base-Base interactions energy: -1326.660 where: short stacking energy: -541.750 Base-Backbone interact. energy: -1.686 local terms energy: -586.582499 where: bonds (distance) C4'-P energy: -103.636 bonds (distance) P-C4' energy: -103.982 flat angles C4'-P-C4' energy: -127.582 flat angles P-C4'-P energy: -92.955 tors. eta vs tors. theta energy: -158.428 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1845.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.858013 (E_RNA) where: Base-Base interactions energy: -1284.078 where: short stacking energy: -553.771 Base-Backbone interact. energy: 1.255 local terms energy: -566.034202 where: bonds (distance) C4'-P energy: -109.836 bonds (distance) P-C4' energy: -95.089 flat angles C4'-P-C4' energy: -118.151 flat angles P-C4'-P energy: -83.061 tors. eta vs tors. theta energy: -159.897 Dist. restrs. and SS energy: 3.034 (S_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: 209 Temperature: 1.250000 Total energy: -1843.046940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.046940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.411015 (E_RNA) where: Base-Base interactions energy: -1318.518 where: short stacking energy: -542.900 Base-Backbone interact. energy: -2.904 local terms energy: -524.988917 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -103.149 flat angles C4'-P-C4' energy: -113.474 flat angles P-C4'-P energy: -63.158 tors. eta vs tors. theta energy: -143.779 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1712.688039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.688039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.329287 (E_RNA) where: Base-Base interactions energy: -1176.604 where: short stacking energy: -495.952 Base-Backbone interact. energy: -2.895 local terms energy: -536.829505 where: bonds (distance) C4'-P energy: -94.663 bonds (distance) P-C4' energy: -113.920 flat angles C4'-P-C4' energy: -110.271 flat angles P-C4'-P energy: -75.866 tors. eta vs tors. theta energy: -142.109 Dist. restrs. and SS energy: 3.641 (S_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: 209 Temperature: 1.350000 Total energy: -1627.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.108986 (E_RNA) where: Base-Base interactions energy: -1143.268 where: short stacking energy: -459.084 Base-Backbone interact. energy: -1.752 local terms energy: -485.088664 where: bonds (distance) C4'-P energy: -86.031 bonds (distance) P-C4' energy: -89.318 flat angles C4'-P-C4' energy: -121.326 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -121.308 Dist. restrs. and SS energy: 3.026 (S_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: 210 Temperature: 0.900000 Total energy: -2326.615146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.615146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.631496 (E_RNA) where: Base-Base interactions energy: -1643.915 where: short stacking energy: -657.822 Base-Backbone interact. energy: -1.654 local terms energy: -683.062832 where: bonds (distance) C4'-P energy: -115.647 bonds (distance) P-C4' energy: -124.803 flat angles C4'-P-C4' energy: -143.452 flat angles P-C4'-P energy: -98.732 tors. eta vs tors. theta energy: -200.430 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. 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: -2241.105189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.105189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.135852 (E_RNA) where: Base-Base interactions energy: -1557.786 where: short stacking energy: -658.854 Base-Backbone interact. energy: -3.983 local terms energy: -682.367467 where: bonds (distance) C4'-P energy: -125.424 bonds (distance) P-C4' energy: -111.052 flat angles C4'-P-C4' energy: -145.549 flat angles P-C4'-P energy: -92.322 tors. eta vs tors. theta energy: -208.021 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2137.946206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.946206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.184027 (E_RNA) where: Base-Base interactions energy: -1490.488 where: short stacking energy: -615.392 Base-Backbone interact. energy: -1.651 local terms energy: -649.044900 where: bonds (distance) C4'-P energy: -119.030 bonds (distance) P-C4' energy: -122.180 flat angles C4'-P-C4' energy: -138.143 flat angles P-C4'-P energy: -76.813 tors. eta vs tors. theta energy: -192.879 Dist. restrs. and SS energy: 3.238 (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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2032.374207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.374207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.891088 (E_RNA) where: Base-Base interactions energy: -1384.224 where: short stacking energy: -579.634 Base-Backbone interact. energy: -0.822 local terms energy: -652.844962 where: bonds (distance) C4'-P energy: -118.678 bonds (distance) P-C4' energy: -126.003 flat angles C4'-P-C4' energy: -135.909 flat angles P-C4'-P energy: -98.937 tors. eta vs tors. theta energy: -173.318 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1993.957021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.957021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.102168 (E_RNA) where: Base-Base interactions energy: -1388.968 where: short stacking energy: -593.768 Base-Backbone interact. energy: -1.649 local terms energy: -604.485210 where: bonds (distance) C4'-P energy: -109.268 bonds (distance) P-C4' energy: -114.112 flat angles C4'-P-C4' energy: -124.038 flat angles P-C4'-P energy: -75.269 tors. eta vs tors. theta energy: -181.798 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1886.731660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.731660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.047633 (E_RNA) where: Base-Base interactions energy: -1295.861 where: short stacking energy: -540.252 Base-Backbone interact. energy: -1.447 local terms energy: -591.739336 where: bonds (distance) C4'-P energy: -101.319 bonds (distance) P-C4' energy: -105.113 flat angles C4'-P-C4' energy: -135.183 flat angles P-C4'-P energy: -96.090 tors. eta vs tors. theta energy: -154.034 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1882.848920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.848920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.838472 (E_RNA) where: Base-Base interactions energy: -1293.202 where: short stacking energy: -535.006 Base-Backbone interact. energy: -2.420 local terms energy: -589.216107 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -117.003 flat angles C4'-P-C4' energy: -117.732 flat angles P-C4'-P energy: -88.080 tors. eta vs tors. theta energy: -151.753 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1766.494284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.494284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.496621 (E_RNA) where: Base-Base interactions energy: -1218.309 where: short stacking energy: -511.581 Base-Backbone interact. energy: -0.006 local terms energy: -550.182060 where: bonds (distance) C4'-P energy: -96.838 bonds (distance) P-C4' energy: -103.009 flat angles C4'-P-C4' energy: -122.945 flat angles P-C4'-P energy: -93.285 tors. eta vs tors. theta energy: -134.106 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1717.205246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.205246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.218696 (E_RNA) where: Base-Base interactions energy: -1189.172 where: short stacking energy: -483.849 Base-Backbone interact. energy: -1.951 local terms energy: -530.095022 where: bonds (distance) C4'-P energy: -97.787 bonds (distance) P-C4' energy: -104.095 flat angles C4'-P-C4' energy: -117.307 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -138.769 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1677.228739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.228739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.736645 (E_RNA) where: Base-Base interactions energy: -1189.755 where: short stacking energy: -494.183 Base-Backbone interact. energy: -0.386 local terms energy: -489.595695 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -113.380 flat angles C4'-P-C4' energy: -97.106 flat angles P-C4'-P energy: -63.922 tors. eta vs tors. theta energy: -139.776 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2330.113847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.113847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.608401 (E_RNA) where: Base-Base interactions energy: -1634.502 where: short stacking energy: -682.568 Base-Backbone interact. energy: 2.782 local terms energy: -699.888112 where: bonds (distance) C4'-P energy: -122.645 bonds (distance) P-C4' energy: -133.058 flat angles C4'-P-C4' energy: -131.993 flat angles P-C4'-P energy: -104.778 tors. eta vs tors. theta energy: -207.413 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2253.292378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.292378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.582698 (E_RNA) where: Base-Base interactions energy: -1577.021 where: short stacking energy: -644.319 Base-Backbone interact. energy: -0.813 local terms energy: -677.749245 where: bonds (distance) C4'-P energy: -119.686 bonds (distance) P-C4' energy: -120.373 flat angles C4'-P-C4' energy: -149.646 flat angles P-C4'-P energy: -98.472 tors. eta vs tors. theta energy: -189.573 Dist. restrs. and SS energy: 2.290 (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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2149.998957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.998957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.025042 (E_RNA) where: Base-Base interactions energy: -1507.508 where: short stacking energy: -648.635 Base-Backbone interact. energy: -2.795 local terms energy: -641.722196 where: bonds (distance) C4'-P energy: -110.911 bonds (distance) P-C4' energy: -112.783 flat angles C4'-P-C4' energy: -133.915 flat angles P-C4'-P energy: -92.259 tors. eta vs tors. theta energy: -191.854 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2022.235633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.235633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.160144 (E_RNA) where: Base-Base interactions energy: -1380.574 where: short stacking energy: -593.161 Base-Backbone interact. energy: -2.618 local terms energy: -641.968489 where: bonds (distance) C4'-P energy: -111.386 bonds (distance) P-C4' energy: -125.777 flat angles C4'-P-C4' energy: -133.465 flat angles P-C4'-P energy: -93.960 tors. eta vs tors. theta energy: -177.380 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1942.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.578929 (E_RNA) where: Base-Base interactions energy: -1363.286 where: short stacking energy: -577.727 Base-Backbone interact. energy: -3.649 local terms energy: -577.644224 where: bonds (distance) C4'-P energy: -85.976 bonds (distance) P-C4' energy: -108.733 flat angles C4'-P-C4' energy: -131.994 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -158.716 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1931.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.121019 (E_RNA) where: Base-Base interactions energy: -1317.244 where: short stacking energy: -574.427 Base-Backbone interact. energy: -2.345 local terms energy: -615.532239 where: bonds (distance) C4'-P energy: -116.758 bonds (distance) P-C4' energy: -109.172 flat angles C4'-P-C4' energy: -128.227 flat angles P-C4'-P energy: -84.758 tors. eta vs tors. theta energy: -176.617 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. 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: -1865.674011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.674011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.206895 (E_RNA) where: Base-Base interactions energy: -1286.183 where: short stacking energy: -540.434 Base-Backbone interact. energy: -2.378 local terms energy: -579.646366 where: bonds (distance) C4'-P energy: -120.544 bonds (distance) P-C4' energy: -107.632 flat angles C4'-P-C4' energy: -114.171 flat angles P-C4'-P energy: -69.521 tors. eta vs tors. theta energy: -167.779 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1787.060781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.060781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.640136 (E_RNA) where: Base-Base interactions energy: -1230.157 where: short stacking energy: -511.815 Base-Backbone interact. energy: 0.226 local terms energy: -559.709464 where: bonds (distance) C4'-P energy: -107.897 bonds (distance) P-C4' energy: -120.662 flat angles C4'-P-C4' energy: -123.341 flat angles P-C4'-P energy: -62.191 tors. eta vs tors. theta energy: -145.619 Dist. restrs. and SS energy: 2.579 (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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1685.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.910351 (E_RNA) where: Base-Base interactions energy: -1190.976 where: short stacking energy: -494.646 Base-Backbone interact. energy: -2.723 local terms energy: -493.210929 where: bonds (distance) C4'-P energy: -102.041 bonds (distance) P-C4' energy: -96.290 flat angles C4'-P-C4' energy: -118.037 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -123.570 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1667.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.035119 (E_RNA) where: Base-Base interactions energy: -1148.738 where: short stacking energy: -445.675 Base-Backbone interact. energy: 0.213 local terms energy: -523.510351 where: bonds (distance) C4'-P energy: -95.748 bonds (distance) P-C4' energy: -106.791 flat angles C4'-P-C4' energy: -115.334 flat angles P-C4'-P energy: -77.719 tors. eta vs tors. theta energy: -127.919 Dist. restrs. and SS energy: 4.303 (S_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: 212 Temperature: 0.900000 Total energy: -2317.955700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.955700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.850571 (E_RNA) where: Base-Base interactions energy: -1613.833 where: short stacking energy: -685.578 Base-Backbone interact. energy: -1.551 local terms energy: -704.466658 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -150.062 flat angles P-C4'-P energy: -101.001 tors. eta vs tors. theta energy: -203.287 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2229.976514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.976514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.308859 (E_RNA) where: Base-Base interactions energy: -1563.075 where: short stacking energy: -658.854 Base-Backbone interact. energy: -1.972 local terms energy: -667.262231 where: bonds (distance) C4'-P energy: -104.110 bonds (distance) P-C4' energy: -115.150 flat angles C4'-P-C4' energy: -148.009 flat angles P-C4'-P energy: -102.079 tors. eta vs tors. theta energy: -197.914 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2110.186326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.186326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.948158 (E_RNA) where: Base-Base interactions energy: -1444.065 where: short stacking energy: -616.259 Base-Backbone interact. energy: -2.788 local terms energy: -666.095230 where: bonds (distance) C4'-P energy: -121.817 bonds (distance) P-C4' energy: -130.654 flat angles C4'-P-C4' energy: -146.077 flat angles P-C4'-P energy: -88.920 tors. eta vs tors. theta energy: -178.628 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2047.565109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.230193 (E_RNA) where: Base-Base interactions energy: -1423.627 where: short stacking energy: -601.625 Base-Backbone interact. energy: 0.069 local terms energy: -625.671364 where: bonds (distance) C4'-P energy: -99.546 bonds (distance) P-C4' energy: -127.504 flat angles C4'-P-C4' energy: -132.784 flat angles P-C4'-P energy: -89.197 tors. eta vs tors. theta energy: -176.640 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1934.879904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.018324 (E_RNA) where: Base-Base interactions energy: -1327.399 where: short stacking energy: -563.352 Base-Backbone interact. energy: -3.905 local terms energy: -606.714059 where: bonds (distance) C4'-P energy: -129.193 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -113.254 flat angles P-C4'-P energy: -74.093 tors. eta vs tors. theta energy: -168.787 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1914.635975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.635975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.216452 (E_RNA) where: Base-Base interactions energy: -1332.076 where: short stacking energy: -540.154 Base-Backbone interact. energy: -0.493 local terms energy: -583.647674 where: bonds (distance) C4'-P energy: -111.910 bonds (distance) P-C4' energy: -104.157 flat angles C4'-P-C4' energy: -127.417 flat angles P-C4'-P energy: -77.912 tors. eta vs tors. theta energy: -162.251 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1880.689486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.689486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.616672 (E_RNA) where: Base-Base interactions energy: -1305.211 where: short stacking energy: -561.827 Base-Backbone interact. energy: -4.129 local terms energy: -573.276641 where: bonds (distance) C4'-P energy: -103.588 bonds (distance) P-C4' energy: -98.020 flat angles C4'-P-C4' energy: -126.356 flat angles P-C4'-P energy: -77.150 tors. eta vs tors. theta energy: -168.163 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1822.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.988337 (E_RNA) where: Base-Base interactions energy: -1278.533 where: short stacking energy: -545.651 Base-Backbone interact. energy: 1.876 local terms energy: -548.331401 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -102.030 flat angles C4'-P-C4' energy: -122.239 flat angles P-C4'-P energy: -81.031 tors. eta vs tors. theta energy: -171.046 Dist. restrs. and SS energy: 1.995 (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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1685.679953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.679953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.500652 (E_RNA) where: Base-Base interactions energy: -1178.640 where: short stacking energy: -463.998 Base-Backbone interact. energy: -2.767 local terms energy: -507.093959 where: bonds (distance) C4'-P energy: -99.803 bonds (distance) P-C4' energy: -99.025 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -72.959 tors. eta vs tors. theta energy: -115.584 Dist. restrs. and SS energy: 2.821 (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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1651.825228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.266340 (E_RNA) where: Base-Base interactions energy: -1138.590 where: short stacking energy: -469.161 Base-Backbone interact. energy: 5.608 local terms energy: -522.284097 where: bonds (distance) C4'-P energy: -102.624 bonds (distance) P-C4' energy: -116.021 flat angles C4'-P-C4' energy: -104.027 flat angles P-C4'-P energy: -68.229 tors. eta vs tors. theta energy: -131.383 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2323.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.061709 (E_RNA) where: Base-Base interactions energy: -1640.268 where: short stacking energy: -674.117 Base-Backbone interact. energy: -4.242 local terms energy: -680.551989 where: bonds (distance) C4'-P energy: -96.963 bonds (distance) P-C4' energy: -130.402 flat angles C4'-P-C4' energy: -144.166 flat angles P-C4'-P energy: -107.585 tors. eta vs tors. theta energy: -201.436 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2262.155483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.155483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.260908 (E_RNA) where: Base-Base interactions energy: -1590.802 where: short stacking energy: -655.575 Base-Backbone interact. energy: -2.461 local terms energy: -670.998714 where: bonds (distance) C4'-P energy: -116.410 bonds (distance) P-C4' energy: -122.724 flat angles C4'-P-C4' energy: -138.511 flat angles P-C4'-P energy: -93.042 tors. eta vs tors. theta energy: -200.311 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2157.078614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.078614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.576564 (E_RNA) where: Base-Base interactions energy: -1485.734 where: short stacking energy: -618.051 Base-Backbone interact. energy: -1.438 local terms energy: -671.404557 where: bonds (distance) C4'-P energy: -125.269 bonds (distance) P-C4' energy: -116.282 flat angles C4'-P-C4' energy: -145.598 flat angles P-C4'-P energy: -92.290 tors. eta vs tors. theta energy: -191.964 Dist. restrs. and SS energy: 1.498 (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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2054.200045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.200045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.803268 (E_RNA) where: Base-Base interactions energy: -1435.853 where: short stacking energy: -590.610 Base-Backbone interact. energy: -0.981 local terms energy: -618.968746 where: bonds (distance) C4'-P energy: -106.667 bonds (distance) P-C4' energy: -128.778 flat angles C4'-P-C4' energy: -120.864 flat angles P-C4'-P energy: -87.415 tors. eta vs tors. theta energy: -175.244 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1972.523596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.523596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.731769 (E_RNA) where: Base-Base interactions energy: -1360.124 where: short stacking energy: -572.140 Base-Backbone interact. energy: -2.743 local terms energy: -611.864566 where: bonds (distance) C4'-P energy: -124.703 bonds (distance) P-C4' energy: -106.198 flat angles C4'-P-C4' energy: -130.984 flat angles P-C4'-P energy: -79.404 tors. eta vs tors. theta energy: -170.575 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1899.330142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.330142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.709262 (E_RNA) where: Base-Base interactions energy: -1305.733 where: short stacking energy: -539.754 Base-Backbone interact. energy: 4.563 local terms energy: -599.539777 where: bonds (distance) C4'-P energy: -105.255 bonds (distance) P-C4' energy: -110.884 flat angles C4'-P-C4' energy: -119.068 flat angles P-C4'-P energy: -95.062 tors. eta vs tors. theta energy: -169.272 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1866.906171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.906171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.988208 (E_RNA) where: Base-Base interactions energy: -1293.662 where: short stacking energy: -554.160 Base-Backbone interact. energy: -1.643 local terms energy: -573.682758 where: bonds (distance) C4'-P energy: -110.884 bonds (distance) P-C4' energy: -109.100 flat angles C4'-P-C4' energy: -121.969 flat angles P-C4'-P energy: -77.070 tors. eta vs tors. theta energy: -154.660 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1771.378419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.378419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.698619 (E_RNA) where: Base-Base interactions energy: -1216.182 where: short stacking energy: -522.243 Base-Backbone interact. energy: -1.900 local terms energy: -557.616529 where: bonds (distance) C4'-P energy: -84.408 bonds (distance) P-C4' energy: -106.978 flat angles C4'-P-C4' energy: -127.553 flat angles P-C4'-P energy: -84.800 tors. eta vs tors. theta energy: -153.877 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1692.037468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.037468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.887782 (E_RNA) where: Base-Base interactions energy: -1185.565 where: short stacking energy: -503.554 Base-Backbone interact. energy: -1.349 local terms energy: -506.973372 where: bonds (distance) C4'-P energy: -94.191 bonds (distance) P-C4' energy: -89.906 flat angles C4'-P-C4' energy: -117.097 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -138.353 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1647.018149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.018149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.002482 (E_RNA) where: Base-Base interactions energy: -1140.730 where: short stacking energy: -501.250 Base-Backbone interact. energy: -1.444 local terms energy: -507.828306 where: bonds (distance) C4'-P energy: -89.493 bonds (distance) P-C4' energy: -102.771 flat angles C4'-P-C4' energy: -109.718 flat angles P-C4'-P energy: -70.451 tors. eta vs tors. theta energy: -135.396 Dist. restrs. and SS energy: 2.984 (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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2313.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.891197 (E_RNA) where: Base-Base interactions energy: -1610.646 where: short stacking energy: -659.759 Base-Backbone interact. energy: -2.741 local terms energy: -701.503679 where: bonds (distance) C4'-P energy: -126.609 bonds (distance) P-C4' energy: -130.996 flat angles C4'-P-C4' energy: -142.698 flat angles P-C4'-P energy: -98.677 tors. eta vs tors. theta energy: -202.524 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2252.769590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.769590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.816178 (E_RNA) where: Base-Base interactions energy: -1552.175 where: short stacking energy: -639.176 Base-Backbone interact. energy: 0.682 local terms energy: -703.323693 where: bonds (distance) C4'-P energy: -132.023 bonds (distance) P-C4' energy: -132.520 flat angles C4'-P-C4' energy: -143.481 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -203.064 Dist. restrs. and SS energy: 2.047 (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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2137.171357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.171357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.325986 (E_RNA) where: Base-Base interactions energy: -1487.487 where: short stacking energy: -628.437 Base-Backbone interact. energy: -1.887 local terms energy: -648.951124 where: bonds (distance) C4'-P energy: -111.974 bonds (distance) P-C4' energy: -109.345 flat angles C4'-P-C4' energy: -138.563 flat angles P-C4'-P energy: -99.546 tors. eta vs tors. theta energy: -189.522 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2014.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.138282 (E_RNA) where: Base-Base interactions energy: -1394.124 where: short stacking energy: -589.939 Base-Backbone interact. energy: -2.575 local terms energy: -620.439767 where: bonds (distance) C4'-P energy: -107.116 bonds (distance) P-C4' energy: -121.940 flat angles C4'-P-C4' energy: -125.346 flat angles P-C4'-P energy: -91.961 tors. eta vs tors. theta energy: -174.076 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1984.610828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.610828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.151460 (E_RNA) where: Base-Base interactions energy: -1374.597 where: short stacking energy: -578.133 Base-Backbone interact. energy: 1.608 local terms energy: -614.162720 where: bonds (distance) C4'-P energy: -117.070 bonds (distance) P-C4' energy: -127.708 flat angles C4'-P-C4' energy: -127.320 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -158.806 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1915.992288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.992288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.672642 (E_RNA) where: Base-Base interactions energy: -1308.978 where: short stacking energy: -543.831 Base-Backbone interact. energy: -0.640 local terms energy: -608.053860 where: bonds (distance) C4'-P energy: -111.813 bonds (distance) P-C4' energy: -117.268 flat angles C4'-P-C4' energy: -121.173 flat angles P-C4'-P energy: -88.506 tors. eta vs tors. theta energy: -169.294 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1872.494601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.494601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.487325 (E_RNA) where: Base-Base interactions energy: -1321.163 where: short stacking energy: -538.886 Base-Backbone interact. energy: 0.575 local terms energy: -553.899944 where: bonds (distance) C4'-P energy: -83.419 bonds (distance) P-C4' energy: -95.193 flat angles C4'-P-C4' energy: -132.376 flat angles P-C4'-P energy: -76.005 tors. eta vs tors. theta energy: -166.907 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1747.048957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.048957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.713197 (E_RNA) where: Base-Base interactions energy: -1229.856 where: short stacking energy: -527.753 Base-Backbone interact. energy: -2.584 local terms energy: -517.272665 where: bonds (distance) C4'-P energy: -97.974 bonds (distance) P-C4' energy: -90.638 flat angles C4'-P-C4' energy: -106.876 flat angles P-C4'-P energy: -80.558 tors. eta vs tors. theta energy: -141.227 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1698.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.511870 (E_RNA) where: Base-Base interactions energy: -1196.759 where: short stacking energy: -512.208 Base-Backbone interact. energy: 2.968 local terms energy: -507.721222 where: bonds (distance) C4'-P energy: -87.000 bonds (distance) P-C4' energy: -103.558 flat angles C4'-P-C4' energy: -117.209 flat angles P-C4'-P energy: -66.335 tors. eta vs tors. theta energy: -133.619 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1664.758337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.758337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.476954 (E_RNA) where: Base-Base interactions energy: -1153.548 where: short stacking energy: -477.339 Base-Backbone interact. energy: -2.251 local terms energy: -511.677424 where: bonds (distance) C4'-P energy: -102.486 bonds (distance) P-C4' energy: -101.641 flat angles C4'-P-C4' energy: -108.877 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -130.246 Dist. restrs. and SS energy: 2.719 (S_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: 215 Temperature: 0.900000 Total energy: -2322.603817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.603817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.796135 (E_RNA) where: Base-Base interactions energy: -1620.167 where: short stacking energy: -669.306 Base-Backbone interact. energy: -2.991 local terms energy: -700.637957 where: bonds (distance) C4'-P energy: -125.429 bonds (distance) P-C4' energy: -137.520 flat angles C4'-P-C4' energy: -141.898 flat angles P-C4'-P energy: -97.326 tors. eta vs tors. theta energy: -198.466 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2240.519329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.519329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.282334 (E_RNA) where: Base-Base interactions energy: -1579.937 where: short stacking energy: -654.008 Base-Backbone interact. energy: -3.660 local terms energy: -658.685152 where: bonds (distance) C4'-P energy: -110.718 bonds (distance) P-C4' energy: -112.243 flat angles C4'-P-C4' energy: -146.520 flat angles P-C4'-P energy: -89.756 tors. eta vs tors. theta energy: -199.448 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2133.957162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.957162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.090549 (E_RNA) where: Base-Base interactions energy: -1480.603 where: short stacking energy: -621.204 Base-Backbone interact. energy: -0.709 local terms energy: -654.778108 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -117.991 flat angles C4'-P-C4' energy: -142.120 flat angles P-C4'-P energy: -90.758 tors. eta vs tors. theta energy: -187.955 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2017.151847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.151847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.667178 (E_RNA) where: Base-Base interactions energy: -1421.532 where: short stacking energy: -617.524 Base-Backbone interact. energy: -2.615 local terms energy: -594.519968 where: bonds (distance) C4'-P energy: -99.272 bonds (distance) P-C4' energy: -109.292 flat angles C4'-P-C4' energy: -124.865 flat angles P-C4'-P energy: -86.078 tors. eta vs tors. theta energy: -175.013 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1974.371159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.371159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.968733 (E_RNA) where: Base-Base interactions energy: -1354.030 where: short stacking energy: -565.888 Base-Backbone interact. energy: -3.002 local terms energy: -619.936489 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -106.187 flat angles C4'-P-C4' energy: -129.425 flat angles P-C4'-P energy: -89.185 tors. eta vs tors. theta energy: -183.368 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1878.769323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.769323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.722121 (E_RNA) where: Base-Base interactions energy: -1273.475 where: short stacking energy: -544.528 Base-Backbone interact. energy: -0.652 local terms energy: -607.595459 where: bonds (distance) C4'-P energy: -110.984 bonds (distance) P-C4' energy: -125.790 flat angles C4'-P-C4' energy: -131.914 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -163.829 Dist. restrs. and SS energy: 2.953 (S_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: 215 Temperature: 1.200000 Total energy: -1866.104744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.104744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.096238 (E_RNA) where: Base-Base interactions energy: -1302.219 where: short stacking energy: -523.811 Base-Backbone interact. energy: -0.235 local terms energy: -566.642275 where: bonds (distance) C4'-P energy: -85.646 bonds (distance) P-C4' energy: -121.689 flat angles C4'-P-C4' energy: -115.252 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -160.932 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1744.962966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.962966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.346123 (E_RNA) where: Base-Base interactions energy: -1218.830 where: short stacking energy: -498.825 Base-Backbone interact. energy: -2.879 local terms energy: -525.636267 where: bonds (distance) C4'-P energy: -107.642 bonds (distance) P-C4' energy: -112.273 flat angles C4'-P-C4' energy: -101.634 flat angles P-C4'-P energy: -70.682 tors. eta vs tors. theta energy: -133.405 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: 215 Temperature: 1.300000 Total energy: -1715.194231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.194231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.266167 (E_RNA) where: Base-Base interactions energy: -1196.026 where: short stacking energy: -496.243 Base-Backbone interact. energy: -2.413 local terms energy: -518.827277 where: bonds (distance) C4'-P energy: -92.254 bonds (distance) P-C4' energy: -118.266 flat angles C4'-P-C4' energy: -99.510 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -149.746 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1685.580908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.418831 (E_RNA) where: Base-Base interactions energy: -1182.301 where: short stacking energy: -480.346 Base-Backbone interact. energy: -4.168 local terms energy: -502.950095 where: bonds (distance) C4'-P energy: -79.825 bonds (distance) P-C4' energy: -96.215 flat angles C4'-P-C4' energy: -113.825 flat angles P-C4'-P energy: -71.816 tors. eta vs tors. theta energy: -141.269 Dist. restrs. and SS energy: 3.838 (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: 216 Temperature: 0.900000 Total energy: -2324.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.953822 (E_RNA) where: Base-Base interactions energy: -1632.180 where: short stacking energy: -671.590 Base-Backbone interact. energy: -3.518 local terms energy: -689.256355 where: bonds (distance) C4'-P energy: -108.448 bonds (distance) P-C4' energy: -136.371 flat angles C4'-P-C4' energy: -138.871 flat angles P-C4'-P energy: -101.319 tors. eta vs tors. theta energy: -204.248 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. 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: -2256.701536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.701536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.077916 (E_RNA) where: Base-Base interactions energy: -1570.222 where: short stacking energy: -659.923 Base-Backbone interact. energy: -1.918 local terms energy: -686.937824 where: bonds (distance) C4'-P energy: -121.117 bonds (distance) P-C4' energy: -119.574 flat angles C4'-P-C4' energy: -147.777 flat angles P-C4'-P energy: -101.457 tors. eta vs tors. theta energy: -197.012 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2148.359429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.359429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.282715 (E_RNA) where: Base-Base interactions energy: -1470.346 where: short stacking energy: -621.391 Base-Backbone interact. energy: -2.837 local terms energy: -677.099474 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -116.468 flat angles C4'-P-C4' energy: -145.955 flat angles P-C4'-P energy: -105.190 tors. eta vs tors. theta energy: -192.509 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2050.662901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.662901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.750196 (E_RNA) where: Base-Base interactions energy: -1425.353 where: short stacking energy: -620.947 Base-Backbone interact. energy: 2.532 local terms energy: -629.929128 where: bonds (distance) C4'-P energy: -115.177 bonds (distance) P-C4' energy: -111.287 flat angles C4'-P-C4' energy: -128.540 flat angles P-C4'-P energy: -96.212 tors. eta vs tors. theta energy: -178.713 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2017.206631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.206631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.283182 (E_RNA) where: Base-Base interactions energy: -1379.946 where: short stacking energy: -574.634 Base-Backbone interact. energy: -1.923 local terms energy: -638.414142 where: bonds (distance) C4'-P energy: -114.559 bonds (distance) P-C4' energy: -117.099 flat angles C4'-P-C4' energy: -138.725 flat angles P-C4'-P energy: -91.810 tors. eta vs tors. theta energy: -176.222 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1872.997018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.997018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.813626 (E_RNA) where: Base-Base interactions energy: -1280.612 where: short stacking energy: -549.373 Base-Backbone interact. energy: -3.597 local terms energy: -591.605167 where: bonds (distance) C4'-P energy: -97.690 bonds (distance) P-C4' energy: -112.373 flat angles C4'-P-C4' energy: -130.020 flat angles P-C4'-P energy: -89.805 tors. eta vs tors. theta energy: -161.718 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1847.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.550274 (E_RNA) where: Base-Base interactions energy: -1283.537 where: short stacking energy: -542.271 Base-Backbone interact. energy: -2.757 local terms energy: -564.256616 where: bonds (distance) C4'-P energy: -91.847 bonds (distance) P-C4' energy: -119.223 flat angles C4'-P-C4' energy: -119.943 flat angles P-C4'-P energy: -74.814 tors. eta vs tors. theta energy: -158.430 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1785.917831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.917831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.481943 (E_RNA) where: Base-Base interactions energy: -1221.052 where: short stacking energy: -506.950 Base-Backbone interact. energy: -1.408 local terms energy: -566.021736 where: bonds (distance) C4'-P energy: -109.010 bonds (distance) P-C4' energy: -117.729 flat angles C4'-P-C4' energy: -116.579 flat angles P-C4'-P energy: -75.782 tors. eta vs tors. theta energy: -146.922 Dist. restrs. and SS energy: 2.564 (S_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: -1718.979024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.979024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.921865 (E_RNA) where: Base-Base interactions energy: -1202.892 where: short stacking energy: -509.593 Base-Backbone interact. energy: 3.860 local terms energy: -521.889158 where: bonds (distance) C4'-P energy: -84.490 bonds (distance) P-C4' energy: -104.026 flat angles C4'-P-C4' energy: -105.952 flat angles P-C4'-P energy: -79.300 tors. eta vs tors. theta energy: -148.122 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1673.292618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.292618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.628242 (E_RNA) where: Base-Base interactions energy: -1158.467 where: short stacking energy: -474.280 Base-Backbone interact. energy: -0.578 local terms energy: -517.583078 where: bonds (distance) C4'-P energy: -94.849 bonds (distance) P-C4' energy: -110.946 flat angles C4'-P-C4' energy: -112.627 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -134.561 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2314.918933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.918933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.581821 (E_RNA) where: Base-Base interactions energy: -1608.143 where: short stacking energy: -670.653 Base-Backbone interact. energy: -3.260 local terms energy: -705.178766 where: bonds (distance) C4'-P energy: -123.895 bonds (distance) P-C4' energy: -124.254 flat angles C4'-P-C4' energy: -151.188 flat angles P-C4'-P energy: -100.189 tors. eta vs tors. theta energy: -205.653 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2228.997367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.997367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.534389 (E_RNA) where: Base-Base interactions energy: -1571.099 where: short stacking energy: -659.942 Base-Backbone interact. energy: -2.650 local terms energy: -656.786085 where: bonds (distance) C4'-P energy: -119.309 bonds (distance) P-C4' energy: -113.102 flat angles C4'-P-C4' energy: -154.415 flat angles P-C4'-P energy: -87.301 tors. eta vs tors. theta energy: -182.658 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2171.416101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.416101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.542325 (E_RNA) where: Base-Base interactions energy: -1506.252 where: short stacking energy: -633.091 Base-Backbone interact. energy: -3.655 local terms energy: -662.635335 where: bonds (distance) C4'-P energy: -125.156 bonds (distance) P-C4' energy: -126.204 flat angles C4'-P-C4' energy: -130.519 flat angles P-C4'-P energy: -95.874 tors. eta vs tors. theta energy: -184.883 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2056.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.126010 (E_RNA) where: Base-Base interactions energy: -1426.241 where: short stacking energy: -608.858 Base-Backbone interact. energy: -5.931 local terms energy: -625.953930 where: bonds (distance) C4'-P energy: -105.507 bonds (distance) P-C4' energy: -101.734 flat angles C4'-P-C4' energy: -140.533 flat angles P-C4'-P energy: -93.711 tors. eta vs tors. theta energy: -184.469 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2037.539485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.539485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.266500 (E_RNA) where: Base-Base interactions energy: -1410.631 where: short stacking energy: -574.757 Base-Backbone interact. energy: -1.152 local terms energy: -628.483483 where: bonds (distance) C4'-P energy: -119.601 bonds (distance) P-C4' energy: -120.972 flat angles C4'-P-C4' energy: -137.160 flat angles P-C4'-P energy: -77.330 tors. eta vs tors. theta energy: -173.420 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1902.896297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.896297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.038924 (E_RNA) where: Base-Base interactions energy: -1318.341 where: short stacking energy: -545.855 Base-Backbone interact. energy: 0.293 local terms energy: -586.991461 where: bonds (distance) C4'-P energy: -111.804 bonds (distance) P-C4' energy: -99.908 flat angles C4'-P-C4' energy: -122.661 flat angles P-C4'-P energy: -96.928 tors. eta vs tors. theta energy: -155.691 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1878.193083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.193083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.870807 (E_RNA) where: Base-Base interactions energy: -1281.898 where: short stacking energy: -530.339 Base-Backbone interact. energy: -2.812 local terms energy: -596.160564 where: bonds (distance) C4'-P energy: -95.439 bonds (distance) P-C4' energy: -109.946 flat angles C4'-P-C4' energy: -133.728 flat angles P-C4'-P energy: -89.074 tors. eta vs tors. theta energy: -167.973 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1762.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.182850 (E_RNA) where: Base-Base interactions energy: -1241.417 where: short stacking energy: -532.432 Base-Backbone interact. energy: -0.217 local terms energy: -522.548796 where: bonds (distance) C4'-P energy: -83.970 bonds (distance) P-C4' energy: -94.891 flat angles C4'-P-C4' energy: -115.444 flat angles P-C4'-P energy: -75.073 tors. eta vs tors. theta energy: -153.172 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1723.248517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.248517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.123467 (E_RNA) where: Base-Base interactions energy: -1210.329 where: short stacking energy: -504.928 Base-Backbone interact. energy: -2.903 local terms energy: -512.891960 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -107.022 flat angles P-C4'-P energy: -72.887 tors. eta vs tors. theta energy: -135.263 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1677.875051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.875051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.792354 (E_RNA) where: Base-Base interactions energy: -1170.761 where: short stacking energy: -482.796 Base-Backbone interact. energy: -1.968 local terms energy: -508.062738 where: bonds (distance) C4'-P energy: -97.949 bonds (distance) P-C4' energy: -107.712 flat angles C4'-P-C4' energy: -107.189 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -131.709 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2346.412654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.412654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.611754 (E_RNA) where: Base-Base interactions energy: -1621.731 where: short stacking energy: -674.044 Base-Backbone interact. energy: -3.095 local terms energy: -722.784882 where: bonds (distance) C4'-P energy: -131.122 bonds (distance) P-C4' energy: -128.757 flat angles C4'-P-C4' energy: -151.211 flat angles P-C4'-P energy: -105.019 tors. eta vs tors. theta energy: -206.676 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2240.260217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.260217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.068065 (E_RNA) where: Base-Base interactions energy: -1548.264 where: short stacking energy: -639.690 Base-Backbone interact. energy: -0.404 local terms energy: -693.400313 where: bonds (distance) C4'-P energy: -123.237 bonds (distance) P-C4' energy: -129.487 flat angles C4'-P-C4' energy: -145.333 flat angles P-C4'-P energy: -98.763 tors. eta vs tors. theta energy: -196.580 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2204.670356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.670356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.089234 (E_RNA) where: Base-Base interactions energy: -1524.982 where: short stacking energy: -655.766 Base-Backbone interact. energy: -3.917 local terms energy: -677.189818 where: bonds (distance) C4'-P energy: -120.737 bonds (distance) P-C4' energy: -118.524 flat angles C4'-P-C4' energy: -150.566 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -198.392 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2059.776687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.776687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.910912 (E_RNA) where: Base-Base interactions energy: -1424.950 where: short stacking energy: -607.924 Base-Backbone interact. energy: -1.587 local terms energy: -635.374234 where: bonds (distance) C4'-P energy: -108.584 bonds (distance) P-C4' energy: -122.853 flat angles C4'-P-C4' energy: -137.497 flat angles P-C4'-P energy: -85.594 tors. eta vs tors. theta energy: -180.847 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1952.482490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.482490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.427436 (E_RNA) where: Base-Base interactions energy: -1346.049 where: short stacking energy: -559.977 Base-Backbone interact. energy: -3.866 local terms energy: -603.513038 where: bonds (distance) C4'-P energy: -105.354 bonds (distance) P-C4' energy: -122.633 flat angles C4'-P-C4' energy: -129.714 flat angles P-C4'-P energy: -81.080 tors. eta vs tors. theta energy: -164.732 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1943.867493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.237381 (E_RNA) where: Base-Base interactions energy: -1367.035 where: short stacking energy: -586.079 Base-Backbone interact. energy: 0.082 local terms energy: -579.284514 where: bonds (distance) C4'-P energy: -97.549 bonds (distance) P-C4' energy: -108.772 flat angles C4'-P-C4' energy: -125.164 flat angles P-C4'-P energy: -75.777 tors. eta vs tors. theta energy: -172.022 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1872.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.439273 (E_RNA) where: Base-Base interactions energy: -1297.984 where: short stacking energy: -556.488 Base-Backbone interact. energy: -4.415 local terms energy: -572.039988 where: bonds (distance) C4'-P energy: -96.464 bonds (distance) P-C4' energy: -112.642 flat angles C4'-P-C4' energy: -127.328 flat angles P-C4'-P energy: -85.176 tors. eta vs tors. theta energy: -150.431 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1810.723865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.723865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.630397 (E_RNA) where: Base-Base interactions energy: -1249.721 where: short stacking energy: -522.190 Base-Backbone interact. energy: -2.952 local terms energy: -559.957399 where: bonds (distance) C4'-P energy: -93.570 bonds (distance) P-C4' energy: -91.797 flat angles C4'-P-C4' energy: -128.300 flat angles P-C4'-P energy: -89.206 tors. eta vs tors. theta energy: -157.085 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1703.889518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.889518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.382223 (E_RNA) where: Base-Base interactions energy: -1174.068 where: short stacking energy: -495.086 Base-Backbone interact. energy: -0.408 local terms energy: -532.905983 where: bonds (distance) C4'-P energy: -106.457 bonds (distance) P-C4' energy: -112.306 flat angles C4'-P-C4' energy: -117.695 flat angles P-C4'-P energy: -66.884 tors. eta vs tors. theta energy: -129.565 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1711.670851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.387826 (E_RNA) where: Base-Base interactions energy: -1182.310 where: short stacking energy: -483.839 Base-Backbone interact. energy: -1.407 local terms energy: -530.670906 where: bonds (distance) C4'-P energy: -106.427 bonds (distance) P-C4' energy: -105.827 flat angles C4'-P-C4' energy: -116.307 flat angles P-C4'-P energy: -67.937 tors. eta vs tors. theta energy: -134.173 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2352.807461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.807461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.867760 (E_RNA) where: Base-Base interactions energy: -1635.032 where: short stacking energy: -681.837 Base-Backbone interact. energy: -3.524 local terms energy: -716.311088 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -127.318 flat angles C4'-P-C4' energy: -151.356 flat angles P-C4'-P energy: -96.758 tors. eta vs tors. theta energy: -210.514 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2208.994262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.994262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.805627 (E_RNA) where: Base-Base interactions energy: -1555.745 where: short stacking energy: -656.947 Base-Backbone interact. energy: -3.405 local terms energy: -651.655525 where: bonds (distance) C4'-P energy: -105.356 bonds (distance) P-C4' energy: -114.649 flat angles C4'-P-C4' energy: -139.116 flat angles P-C4'-P energy: -86.847 tors. eta vs tors. theta energy: -205.688 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2202.336974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.336974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.716244 (E_RNA) where: Base-Base interactions energy: -1521.006 where: short stacking energy: -657.894 Base-Backbone interact. energy: -4.729 local terms energy: -677.981153 where: bonds (distance) C4'-P energy: -122.206 bonds (distance) P-C4' energy: -108.095 flat angles C4'-P-C4' energy: -144.556 flat angles P-C4'-P energy: -99.827 tors. eta vs tors. theta energy: -203.296 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2063.093310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.093310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.076885 (E_RNA) where: Base-Base interactions energy: -1432.947 where: short stacking energy: -617.289 Base-Backbone interact. energy: -2.237 local terms energy: -629.892390 where: bonds (distance) C4'-P energy: -124.127 bonds (distance) P-C4' energy: -111.138 flat angles C4'-P-C4' energy: -135.988 flat angles P-C4'-P energy: -77.063 tors. eta vs tors. theta energy: -181.576 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1971.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.240203 (E_RNA) where: Base-Base interactions energy: -1362.532 where: short stacking energy: -586.450 Base-Backbone interact. energy: -0.976 local terms energy: -610.732790 where: bonds (distance) C4'-P energy: -103.976 bonds (distance) P-C4' energy: -106.515 flat angles C4'-P-C4' energy: -139.531 flat angles P-C4'-P energy: -85.102 tors. eta vs tors. theta energy: -175.608 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1940.369453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.369453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.296412 (E_RNA) where: Base-Base interactions energy: -1309.233 where: short stacking energy: -557.065 Base-Backbone interact. energy: -1.789 local terms energy: -631.273897 where: bonds (distance) C4'-P energy: -109.839 bonds (distance) P-C4' energy: -123.579 flat angles C4'-P-C4' energy: -139.343 flat angles P-C4'-P energy: -88.607 tors. eta vs tors. theta energy: -169.906 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1884.481288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.481288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.198613 (E_RNA) where: Base-Base interactions energy: -1314.170 where: short stacking energy: -577.740 Base-Backbone interact. energy: 0.441 local terms energy: -573.470302 where: bonds (distance) C4'-P energy: -95.452 bonds (distance) P-C4' energy: -104.201 flat angles C4'-P-C4' energy: -133.574 flat angles P-C4'-P energy: -76.474 tors. eta vs tors. theta energy: -163.770 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1773.556676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.556676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.927665 (E_RNA) where: Base-Base interactions energy: -1221.839 where: short stacking energy: -520.368 Base-Backbone interact. energy: -4.077 local terms energy: -549.012053 where: bonds (distance) C4'-P energy: -82.393 bonds (distance) P-C4' energy: -106.101 flat angles C4'-P-C4' energy: -128.789 flat angles P-C4'-P energy: -83.039 tors. eta vs tors. theta energy: -148.690 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1738.972685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.972685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.020655 (E_RNA) where: Base-Base interactions energy: -1209.449 where: short stacking energy: -497.043 Base-Backbone interact. energy: -2.641 local terms energy: -528.931302 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -99.920 flat angles C4'-P-C4' energy: -112.771 flat angles P-C4'-P energy: -81.587 tors. eta vs tors. theta energy: -128.424 Dist. restrs. and SS energy: 2.048 (S_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: 219 Temperature: 1.350000 Total energy: -1724.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.487625 (E_RNA) where: Base-Base interactions energy: -1227.369 where: short stacking energy: -525.833 Base-Backbone interact. energy: 1.630 local terms energy: -501.748374 where: bonds (distance) C4'-P energy: -83.032 bonds (distance) P-C4' energy: -97.402 flat angles C4'-P-C4' energy: -107.622 flat angles P-C4'-P energy: -66.165 tors. eta vs tors. theta energy: -147.527 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2339.530742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.530742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.662861 (E_RNA) where: Base-Base interactions energy: -1635.065 where: short stacking energy: -678.682 Base-Backbone interact. energy: -5.016 local terms energy: -700.582476 where: bonds (distance) C4'-P energy: -125.619 bonds (distance) P-C4' energy: -131.200 flat angles C4'-P-C4' energy: -141.206 flat angles P-C4'-P energy: -99.461 tors. eta vs tors. theta energy: -203.097 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2243.310361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.310361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.569787 (E_RNA) where: Base-Base interactions energy: -1554.698 where: short stacking energy: -636.321 Base-Backbone interact. energy: -1.636 local terms energy: -688.235787 where: bonds (distance) C4'-P energy: -124.218 bonds (distance) P-C4' energy: -128.486 flat angles C4'-P-C4' energy: -142.109 flat angles P-C4'-P energy: -87.763 tors. eta vs tors. theta energy: -205.660 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2183.190758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.190758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.168253 (E_RNA) where: Base-Base interactions energy: -1516.349 where: short stacking energy: -623.938 Base-Backbone interact. energy: -3.164 local terms energy: -665.655248 where: bonds (distance) C4'-P energy: -117.862 bonds (distance) P-C4' energy: -108.038 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -196.986 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1989.550193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.550193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.071886 (E_RNA) where: Base-Base interactions energy: -1374.749 where: short stacking energy: -564.225 Base-Backbone interact. energy: -1.817 local terms energy: -614.505645 where: bonds (distance) C4'-P energy: -102.106 bonds (distance) P-C4' energy: -114.676 flat angles C4'-P-C4' energy: -132.725 flat angles P-C4'-P energy: -98.416 tors. eta vs tors. theta energy: -166.583 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1991.901776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.901776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.041208 (E_RNA) where: Base-Base interactions energy: -1380.949 where: short stacking energy: -583.196 Base-Backbone interact. energy: -2.376 local terms energy: -611.716129 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -121.187 flat angles C4'-P-C4' energy: -144.104 flat angles P-C4'-P energy: -84.155 tors. eta vs tors. theta energy: -184.733 Dist. restrs. and SS energy: 3.139 (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: 220 Temperature: 1.150000 Total energy: -1953.286313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.286313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.612549 (E_RNA) where: Base-Base interactions energy: -1348.648 where: short stacking energy: -542.565 Base-Backbone interact. energy: -3.031 local terms energy: -603.933014 where: bonds (distance) C4'-P energy: -111.380 bonds (distance) P-C4' energy: -122.040 flat angles C4'-P-C4' energy: -124.373 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -173.442 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1860.489960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.489960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.237379 (E_RNA) where: Base-Base interactions energy: -1301.885 where: short stacking energy: -534.629 Base-Backbone interact. energy: 3.461 local terms energy: -564.813015 where: bonds (distance) C4'-P energy: -106.269 bonds (distance) P-C4' energy: -120.640 flat angles C4'-P-C4' energy: -112.988 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -158.069 Dist. restrs. and SS energy: 2.747 (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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1775.238363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.238363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.217927 (E_RNA) where: Base-Base interactions energy: -1225.973 where: short stacking energy: -521.772 Base-Backbone interact. energy: -1.441 local terms energy: -550.804205 where: bonds (distance) C4'-P energy: -99.688 bonds (distance) P-C4' energy: -118.349 flat angles C4'-P-C4' energy: -123.711 flat angles P-C4'-P energy: -65.703 tors. eta vs tors. theta energy: -143.354 Dist. restrs. and SS energy: 2.980 (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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1727.716692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.716692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.286631 (E_RNA) where: Base-Base interactions energy: -1198.186 where: short stacking energy: -501.318 Base-Backbone interact. energy: 2.451 local terms energy: -534.551105 where: bonds (distance) C4'-P energy: -94.719 bonds (distance) P-C4' energy: -97.939 flat angles C4'-P-C4' energy: -109.089 flat angles P-C4'-P energy: -81.692 tors. eta vs tors. theta energy: -151.112 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1681.885170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.885170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.714773 (E_RNA) where: Base-Base interactions energy: -1159.665 where: short stacking energy: -472.622 Base-Backbone interact. energy: -2.489 local terms energy: -522.560632 where: bonds (distance) C4'-P energy: -101.005 bonds (distance) P-C4' energy: -95.436 flat angles C4'-P-C4' energy: -113.848 flat angles P-C4'-P energy: -76.350 tors. eta vs tors. theta energy: -135.922 Dist. restrs. and SS energy: 2.830 (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: 221 Temperature: 0.900000 Total energy: -2317.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.654773 (E_RNA) where: Base-Base interactions energy: -1623.420 where: short stacking energy: -658.960 Base-Backbone interact. energy: -4.825 local terms energy: -690.409316 where: bonds (distance) C4'-P energy: -114.565 bonds (distance) P-C4' energy: -119.515 flat angles C4'-P-C4' energy: -146.735 flat angles P-C4'-P energy: -105.912 tors. eta vs tors. theta energy: -203.681 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2224.072355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.810053 (E_RNA) where: Base-Base interactions energy: -1555.080 where: short stacking energy: -632.291 Base-Backbone interact. energy: -3.086 local terms energy: -666.644155 where: bonds (distance) C4'-P energy: -119.777 bonds (distance) P-C4' energy: -118.038 flat angles C4'-P-C4' energy: -144.572 flat angles P-C4'-P energy: -91.702 tors. eta vs tors. theta energy: -192.555 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2193.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.184065 (E_RNA) where: Base-Base interactions energy: -1541.728 where: short stacking energy: -660.537 Base-Backbone interact. energy: -3.700 local terms energy: -649.756630 where: bonds (distance) C4'-P energy: -97.622 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -142.837 flat angles P-C4'-P energy: -93.433 tors. eta vs tors. theta energy: -189.456 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2043.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.296362 (E_RNA) where: Base-Base interactions energy: -1427.782 where: short stacking energy: -609.937 Base-Backbone interact. energy: -1.690 local terms energy: -615.823575 where: bonds (distance) C4'-P energy: -112.090 bonds (distance) P-C4' energy: -109.668 flat angles C4'-P-C4' energy: -135.085 flat angles P-C4'-P energy: -88.469 tors. eta vs tors. theta energy: -170.511 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1982.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.613597 (E_RNA) where: Base-Base interactions energy: -1356.992 where: short stacking energy: -568.711 Base-Backbone interact. energy: -0.602 local terms energy: -626.019450 where: bonds (distance) C4'-P energy: -101.891 bonds (distance) P-C4' energy: -115.424 flat angles C4'-P-C4' energy: -140.465 flat angles P-C4'-P energy: -87.730 tors. eta vs tors. theta energy: -180.510 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1928.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.124158 (E_RNA) where: Base-Base interactions energy: -1338.703 where: short stacking energy: -588.500 Base-Backbone interact. energy: -0.400 local terms energy: -592.021396 where: bonds (distance) C4'-P energy: -117.783 bonds (distance) P-C4' energy: -97.437 flat angles C4'-P-C4' energy: -132.236 flat angles P-C4'-P energy: -70.710 tors. eta vs tors. theta energy: -173.855 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1835.144028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.144028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.226337 (E_RNA) where: Base-Base interactions energy: -1271.756 where: short stacking energy: -536.414 Base-Backbone interact. energy: -0.318 local terms energy: -565.151780 where: bonds (distance) C4'-P energy: -93.670 bonds (distance) P-C4' energy: -116.152 flat angles C4'-P-C4' energy: -115.385 flat angles P-C4'-P energy: -87.966 tors. eta vs tors. theta energy: -151.978 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1804.356944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.356944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.315747 (E_RNA) where: Base-Base interactions energy: -1238.971 where: short stacking energy: -509.422 Base-Backbone interact. energy: 0.960 local terms energy: -568.304961 where: bonds (distance) C4'-P energy: -97.307 bonds (distance) P-C4' energy: -116.032 flat angles C4'-P-C4' energy: -108.294 flat angles P-C4'-P energy: -94.846 tors. eta vs tors. theta energy: -151.825 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1730.708614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.708614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.487356 (E_RNA) where: Base-Base interactions energy: -1193.466 where: short stacking energy: -486.839 Base-Backbone interact. energy: -3.230 local terms energy: -536.790508 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -96.393 flat angles C4'-P-C4' energy: -117.845 flat angles P-C4'-P energy: -69.586 tors. eta vs tors. theta energy: -140.727 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1718.236284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.236284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.910696 (E_RNA) where: Base-Base interactions energy: -1199.104 where: short stacking energy: -516.078 Base-Backbone interact. energy: 1.799 local terms energy: -524.605193 where: bonds (distance) C4'-P energy: -88.664 bonds (distance) P-C4' energy: -98.657 flat angles C4'-P-C4' energy: -130.082 flat angles P-C4'-P energy: -72.542 tors. eta vs tors. theta energy: -134.661 Dist. restrs. and SS energy: 3.674 (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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2313.156194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.156194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.011986 (E_RNA) where: Base-Base interactions energy: -1614.780 where: short stacking energy: -684.447 Base-Backbone interact. energy: -6.306 local terms energy: -692.926526 where: bonds (distance) C4'-P energy: -124.014 bonds (distance) P-C4' energy: -119.756 flat angles C4'-P-C4' energy: -148.491 flat angles P-C4'-P energy: -95.913 tors. eta vs tors. theta energy: -204.753 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2233.333028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.931408 (E_RNA) where: Base-Base interactions energy: -1556.961 where: short stacking energy: -648.786 Base-Backbone interact. energy: -2.955 local terms energy: -675.016031 where: bonds (distance) C4'-P energy: -117.664 bonds (distance) P-C4' energy: -123.234 flat angles C4'-P-C4' energy: -139.789 flat angles P-C4'-P energy: -96.939 tors. eta vs tors. theta energy: -197.390 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2208.894942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.894942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.269654 (E_RNA) where: Base-Base interactions energy: -1541.618 where: short stacking energy: -644.774 Base-Backbone interact. energy: -1.363 local terms energy: -667.288587 where: bonds (distance) C4'-P energy: -129.339 bonds (distance) P-C4' energy: -124.433 flat angles C4'-P-C4' energy: -129.073 flat angles P-C4'-P energy: -93.651 tors. eta vs tors. theta energy: -190.793 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2031.594295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.594295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.915820 (E_RNA) where: Base-Base interactions energy: -1400.452 where: short stacking energy: -606.552 Base-Backbone interact. energy: -4.659 local terms energy: -628.804813 where: bonds (distance) C4'-P energy: -103.616 bonds (distance) P-C4' energy: -114.617 flat angles C4'-P-C4' energy: -143.963 flat angles P-C4'-P energy: -88.368 tors. eta vs tors. theta energy: -178.241 Dist. restrs. and SS energy: 2.322 (S_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: 222 Temperature: 1.100000 Total energy: -1998.051604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.051604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.314302 (E_RNA) where: Base-Base interactions energy: -1386.952 where: short stacking energy: -582.964 Base-Backbone interact. energy: -1.757 local terms energy: -611.604803 where: bonds (distance) C4'-P energy: -118.848 bonds (distance) P-C4' energy: -104.957 flat angles C4'-P-C4' energy: -124.669 flat angles P-C4'-P energy: -89.846 tors. eta vs tors. theta energy: -173.285 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1918.153005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.153005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.602505 (E_RNA) where: Base-Base interactions energy: -1339.502 where: short stacking energy: -556.236 Base-Backbone interact. energy: 1.051 local terms energy: -582.150596 where: bonds (distance) C4'-P energy: -107.266 bonds (distance) P-C4' energy: -108.246 flat angles C4'-P-C4' energy: -112.609 flat angles P-C4'-P energy: -95.926 tors. eta vs tors. theta energy: -158.103 Dist. restrs. and SS energy: 2.449 (S_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: 222 Temperature: 1.200000 Total energy: -1818.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.491197 (E_RNA) where: Base-Base interactions energy: -1244.510 where: short stacking energy: -533.579 Base-Backbone interact. energy: -2.567 local terms energy: -574.414043 where: bonds (distance) C4'-P energy: -103.501 bonds (distance) P-C4' energy: -94.436 flat angles C4'-P-C4' energy: -122.892 flat angles P-C4'-P energy: -89.344 tors. eta vs tors. theta energy: -164.241 Dist. restrs. and SS energy: 2.767 (S_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: 222 Temperature: 1.250000 Total energy: -1809.019072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.019072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.387852 (E_RNA) where: Base-Base interactions energy: -1225.631 where: short stacking energy: -511.770 Base-Backbone interact. energy: -0.354 local terms energy: -587.402087 where: bonds (distance) C4'-P energy: -109.503 bonds (distance) P-C4' energy: -116.852 flat angles C4'-P-C4' energy: -125.145 flat angles P-C4'-P energy: -84.176 tors. eta vs tors. theta energy: -151.727 Dist. restrs. and SS energy: 4.369 (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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1720.112287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.112287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.160134 (E_RNA) where: Base-Base interactions energy: -1185.246 where: short stacking energy: -504.767 Base-Backbone interact. energy: -0.775 local terms energy: -536.139995 where: bonds (distance) C4'-P energy: -100.771 bonds (distance) P-C4' energy: -97.928 flat angles C4'-P-C4' energy: -125.267 flat angles P-C4'-P energy: -84.576 tors. eta vs tors. theta energy: -127.598 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1659.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.711696 (E_RNA) where: Base-Base interactions energy: -1151.700 where: short stacking energy: -482.568 Base-Backbone interact. energy: -0.832 local terms energy: -509.179034 where: bonds (distance) C4'-P energy: -109.170 bonds (distance) P-C4' energy: -103.979 flat angles C4'-P-C4' energy: -102.762 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -138.592 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2335.592167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.592167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.530813 (E_RNA) where: Base-Base interactions energy: -1656.157 where: short stacking energy: -671.719 Base-Backbone interact. energy: -1.168 local terms energy: -680.206199 where: bonds (distance) C4'-P energy: -116.123 bonds (distance) P-C4' energy: -116.349 flat angles C4'-P-C4' energy: -151.758 flat angles P-C4'-P energy: -101.562 tors. eta vs tors. theta energy: -194.414 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2237.177715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.177715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.947719 (E_RNA) where: Base-Base interactions energy: -1554.310 where: short stacking energy: -653.052 Base-Backbone interact. energy: -4.939 local terms energy: -679.698524 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -111.291 flat angles C4'-P-C4' energy: -144.698 flat angles P-C4'-P energy: -91.034 tors. eta vs tors. theta energy: -204.461 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2212.578219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.578219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.492635 (E_RNA) where: Base-Base interactions energy: -1535.819 where: short stacking energy: -663.414 Base-Backbone interact. energy: -0.632 local terms energy: -678.041769 where: bonds (distance) C4'-P energy: -124.024 bonds (distance) P-C4' energy: -127.905 flat angles C4'-P-C4' energy: -135.979 flat angles P-C4'-P energy: -90.138 tors. eta vs tors. theta energy: -199.995 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2044.577742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.577742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.879021 (E_RNA) where: Base-Base interactions energy: -1398.151 where: short stacking energy: -579.666 Base-Backbone interact. energy: -1.895 local terms energy: -645.832388 where: bonds (distance) C4'-P energy: -108.064 bonds (distance) P-C4' energy: -113.328 flat angles C4'-P-C4' energy: -145.141 flat angles P-C4'-P energy: -98.669 tors. eta vs tors. theta energy: -180.630 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2033.949911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.949911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.719366 (E_RNA) where: Base-Base interactions energy: -1399.960 where: short stacking energy: -591.674 Base-Backbone interact. energy: -4.062 local terms energy: -632.697113 where: bonds (distance) C4'-P energy: -117.834 bonds (distance) P-C4' energy: -121.600 flat angles C4'-P-C4' energy: -132.689 flat angles P-C4'-P energy: -78.365 tors. eta vs tors. theta energy: -182.209 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1919.405712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.405712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.365124 (E_RNA) where: Base-Base interactions energy: -1335.172 where: short stacking energy: -569.295 Base-Backbone interact. energy: -1.492 local terms energy: -585.700208 where: bonds (distance) C4'-P energy: -118.020 bonds (distance) P-C4' energy: -103.386 flat angles C4'-P-C4' energy: -126.232 flat angles P-C4'-P energy: -75.356 tors. eta vs tors. theta energy: -162.705 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1853.725949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.725949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.603155 (E_RNA) where: Base-Base interactions energy: -1313.022 where: short stacking energy: -536.908 Base-Backbone interact. energy: -1.995 local terms energy: -540.586379 where: bonds (distance) C4'-P energy: -105.008 bonds (distance) P-C4' energy: -87.720 flat angles C4'-P-C4' energy: -130.391 flat angles P-C4'-P energy: -72.413 tors. eta vs tors. theta energy: -145.055 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1799.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.660686 (E_RNA) where: Base-Base interactions energy: -1227.767 where: short stacking energy: -534.153 Base-Backbone interact. energy: 3.848 local terms energy: -577.742008 where: bonds (distance) C4'-P energy: -108.795 bonds (distance) P-C4' energy: -106.250 flat angles C4'-P-C4' energy: -129.644 flat angles P-C4'-P energy: -75.161 tors. eta vs tors. theta energy: -157.892 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1713.728717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.728717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.908926 (E_RNA) where: Base-Base interactions energy: -1197.968 where: short stacking energy: -489.236 Base-Backbone interact. energy: -1.847 local terms energy: -519.093946 where: bonds (distance) C4'-P energy: -96.504 bonds (distance) P-C4' energy: -97.944 flat angles C4'-P-C4' energy: -110.986 flat angles P-C4'-P energy: -74.380 tors. eta vs tors. theta energy: -139.280 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1725.867393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.867393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.666100 (E_RNA) where: Base-Base interactions energy: -1206.847 where: short stacking energy: -495.243 Base-Backbone interact. energy: -2.234 local terms energy: -520.585035 where: bonds (distance) C4'-P energy: -103.106 bonds (distance) P-C4' energy: -91.173 flat angles C4'-P-C4' energy: -111.087 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -142.437 Dist. restrs. and SS energy: 3.799 (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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2331.631562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.631562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.383685 (E_RNA) where: Base-Base interactions energy: -1625.432 where: short stacking energy: -658.277 Base-Backbone interact. energy: -1.697 local terms energy: -705.255240 where: bonds (distance) C4'-P energy: -123.942 bonds (distance) P-C4' energy: -129.172 flat angles C4'-P-C4' energy: -148.309 flat angles P-C4'-P energy: -98.729 tors. eta vs tors. theta energy: -205.102 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2231.219528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.219528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.359212 (E_RNA) where: Base-Base interactions energy: -1569.263 where: short stacking energy: -648.589 Base-Backbone interact. energy: -2.294 local terms energy: -661.802169 where: bonds (distance) C4'-P energy: -119.016 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -144.259 flat angles P-C4'-P energy: -93.446 tors. eta vs tors. theta energy: -196.304 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2208.595150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.595150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.349575 (E_RNA) where: Base-Base interactions energy: -1543.144 where: short stacking energy: -654.258 Base-Backbone interact. energy: -3.621 local terms energy: -664.585231 where: bonds (distance) C4'-P energy: -110.638 bonds (distance) P-C4' energy: -129.517 flat angles C4'-P-C4' energy: -124.132 flat angles P-C4'-P energy: -97.077 tors. eta vs tors. theta energy: -203.222 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2037.577912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.577912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.027946 (E_RNA) where: Base-Base interactions energy: -1386.969 where: short stacking energy: -603.442 Base-Backbone interact. energy: -3.783 local terms energy: -649.275384 where: bonds (distance) C4'-P energy: -123.379 bonds (distance) P-C4' energy: -119.499 flat angles C4'-P-C4' energy: -125.256 flat angles P-C4'-P energy: -95.399 tors. eta vs tors. theta energy: -185.741 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: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1996.923078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.923078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.070517 (E_RNA) where: Base-Base interactions energy: -1352.618 where: short stacking energy: -553.697 Base-Backbone interact. energy: -0.113 local terms energy: -646.338794 where: bonds (distance) C4'-P energy: -126.099 bonds (distance) P-C4' energy: -117.551 flat angles C4'-P-C4' energy: -127.956 flat angles P-C4'-P energy: -98.261 tors. eta vs tors. theta energy: -176.472 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1933.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.253327 (E_RNA) where: Base-Base interactions energy: -1326.111 where: short stacking energy: -556.396 Base-Backbone interact. energy: -1.467 local terms energy: -607.674692 where: bonds (distance) C4'-P energy: -108.218 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -129.341 flat angles P-C4'-P energy: -87.219 tors. eta vs tors. theta energy: -159.771 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: 224 Temperature: 1.200000 Total energy: -1836.741840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.741840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.157447 (E_RNA) where: Base-Base interactions energy: -1281.281 where: short stacking energy: -531.737 Base-Backbone interact. energy: 6.775 local terms energy: -565.651211 where: bonds (distance) C4'-P energy: -120.228 bonds (distance) P-C4' energy: -108.684 flat angles C4'-P-C4' energy: -121.012 flat angles P-C4'-P energy: -60.062 tors. eta vs tors. theta energy: -155.666 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1807.774981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.774981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.459741 (E_RNA) where: Base-Base interactions energy: -1249.328 where: short stacking energy: -513.041 Base-Backbone interact. energy: -0.965 local terms energy: -561.166472 where: bonds (distance) C4'-P energy: -103.738 bonds (distance) P-C4' energy: -98.881 flat angles C4'-P-C4' energy: -137.516 flat angles P-C4'-P energy: -81.042 tors. eta vs tors. theta energy: -139.989 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1775.123284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.123284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.492393 (E_RNA) where: Base-Base interactions energy: -1242.938 where: short stacking energy: -524.320 Base-Backbone interact. energy: 1.526 local terms energy: -536.080436 where: bonds (distance) C4'-P energy: -92.877 bonds (distance) P-C4' energy: -94.062 flat angles C4'-P-C4' energy: -116.682 flat angles P-C4'-P energy: -72.015 tors. eta vs tors. theta energy: -160.445 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1657.271862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.271862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.920545 (E_RNA) where: Base-Base interactions energy: -1174.987 where: short stacking energy: -502.035 Base-Backbone interact. energy: -2.631 local terms energy: -482.302736 where: bonds (distance) C4'-P energy: -95.305 bonds (distance) P-C4' energy: -84.256 flat angles C4'-P-C4' energy: -95.504 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -139.816 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2329.807969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.807969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.380435 (E_RNA) where: Base-Base interactions energy: -1636.562 where: short stacking energy: -661.018 Base-Backbone interact. energy: -4.563 local terms energy: -690.255304 where: bonds (distance) C4'-P energy: -124.823 bonds (distance) P-C4' energy: -136.259 flat angles C4'-P-C4' energy: -142.915 flat angles P-C4'-P energy: -84.041 tors. eta vs tors. theta energy: -202.217 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2234.456646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.456646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.292162 (E_RNA) where: Base-Base interactions energy: -1542.362 where: short stacking energy: -671.342 Base-Backbone interact. energy: -4.790 local terms energy: -689.140214 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -124.967 flat angles C4'-P-C4' energy: -140.717 flat angles P-C4'-P energy: -102.577 tors. eta vs tors. theta energy: -197.879 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: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2178.475559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.475559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.274244 (E_RNA) where: Base-Base interactions energy: -1510.884 where: short stacking energy: -627.920 Base-Backbone interact. energy: -3.153 local terms energy: -666.237103 where: bonds (distance) C4'-P energy: -103.403 bonds (distance) P-C4' energy: -122.024 flat angles C4'-P-C4' energy: -150.156 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -192.583 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2056.023645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.023645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.508131 (E_RNA) where: Base-Base interactions energy: -1424.481 where: short stacking energy: -630.161 Base-Backbone interact. energy: -1.654 local terms energy: -631.372650 where: bonds (distance) C4'-P energy: -109.754 bonds (distance) P-C4' energy: -100.513 flat angles C4'-P-C4' energy: -134.080 flat angles P-C4'-P energy: -100.775 tors. eta vs tors. theta energy: -186.250 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2015.765338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.765338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.383512 (E_RNA) where: Base-Base interactions energy: -1375.864 where: short stacking energy: -583.572 Base-Backbone interact. energy: -3.369 local terms energy: -638.150830 where: bonds (distance) C4'-P energy: -98.877 bonds (distance) P-C4' energy: -133.734 flat angles C4'-P-C4' energy: -133.996 flat angles P-C4'-P energy: -88.114 tors. eta vs tors. theta energy: -183.430 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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1925.689911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.242002 (E_RNA) where: Base-Base interactions energy: -1340.795 where: short stacking energy: -557.184 Base-Backbone interact. energy: -0.734 local terms energy: -585.712983 where: bonds (distance) C4'-P energy: -112.231 bonds (distance) P-C4' energy: -102.611 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -78.330 tors. eta vs tors. theta energy: -158.731 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1868.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.462371 (E_RNA) where: Base-Base interactions energy: -1296.010 where: short stacking energy: -532.139 Base-Backbone interact. energy: -1.748 local terms energy: -573.704994 where: bonds (distance) C4'-P energy: -125.289 bonds (distance) P-C4' energy: -117.569 flat angles C4'-P-C4' energy: -124.116 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -159.319 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1761.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.764657 (E_RNA) where: Base-Base interactions energy: -1219.250 where: short stacking energy: -494.738 Base-Backbone interact. energy: 0.465 local terms energy: -545.979926 where: bonds (distance) C4'-P energy: -113.585 bonds (distance) P-C4' energy: -98.392 flat angles C4'-P-C4' energy: -118.753 flat angles P-C4'-P energy: -73.195 tors. eta vs tors. theta energy: -142.055 Dist. restrs. and SS energy: 3.630 (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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1752.504929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.504929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.077161 (E_RNA) where: Base-Base interactions energy: -1231.152 where: short stacking energy: -522.813 Base-Backbone interact. energy: -3.166 local terms energy: -520.759770 where: bonds (distance) C4'-P energy: -91.047 bonds (distance) P-C4' energy: -96.131 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -71.338 tors. eta vs tors. theta energy: -149.735 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1687.729292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.729292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.686929 (E_RNA) where: Base-Base interactions energy: -1182.481 where: short stacking energy: -486.299 Base-Backbone interact. energy: -2.987 local terms energy: -507.219473 where: bonds (distance) C4'-P energy: -85.232 bonds (distance) P-C4' energy: -103.678 flat angles C4'-P-C4' energy: -110.449 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -137.323 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2304.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.169618 (E_RNA) where: Base-Base interactions energy: -1634.171 where: short stacking energy: -666.155 Base-Backbone interact. energy: -6.298 local terms energy: -664.700690 where: bonds (distance) C4'-P energy: -103.930 bonds (distance) P-C4' energy: -123.408 flat angles C4'-P-C4' energy: -144.250 flat angles P-C4'-P energy: -96.592 tors. eta vs tors. theta energy: -196.522 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2245.657102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.657102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.414519 (E_RNA) where: Base-Base interactions energy: -1551.160 where: short stacking energy: -652.899 Base-Backbone interact. energy: -1.372 local terms energy: -694.882222 where: bonds (distance) C4'-P energy: -119.637 bonds (distance) P-C4' energy: -125.554 flat angles C4'-P-C4' energy: -141.446 flat angles P-C4'-P energy: -101.913 tors. eta vs tors. theta energy: -206.333 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2193.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.670912 (E_RNA) where: Base-Base interactions energy: -1527.187 where: short stacking energy: -638.114 Base-Backbone interact. energy: -1.513 local terms energy: -665.970909 where: bonds (distance) C4'-P energy: -120.817 bonds (distance) P-C4' energy: -120.994 flat angles C4'-P-C4' energy: -146.822 flat angles P-C4'-P energy: -77.670 tors. eta vs tors. theta energy: -199.669 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2063.825168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.825168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.726493 (E_RNA) where: Base-Base interactions energy: -1434.479 where: short stacking energy: -614.624 Base-Backbone interact. energy: -1.840 local terms energy: -629.408034 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -107.899 flat angles C4'-P-C4' energy: -135.714 flat angles P-C4'-P energy: -97.952 tors. eta vs tors. theta energy: -175.236 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1972.938241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.938241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.287114 (E_RNA) where: Base-Base interactions energy: -1367.835 where: short stacking energy: -571.610 Base-Backbone interact. energy: 3.445 local terms energy: -609.897901 where: bonds (distance) C4'-P energy: -108.591 bonds (distance) P-C4' energy: -124.121 flat angles C4'-P-C4' energy: -125.843 flat angles P-C4'-P energy: -79.122 tors. eta vs tors. theta energy: -172.221 Dist. restrs. and SS energy: 1.349 (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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1911.301598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.301598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.322741 (E_RNA) where: Base-Base interactions energy: -1330.662 where: short stacking energy: -551.602 Base-Backbone interact. energy: -2.766 local terms energy: -580.894604 where: bonds (distance) C4'-P energy: -108.003 bonds (distance) P-C4' energy: -90.822 flat angles C4'-P-C4' energy: -127.891 flat angles P-C4'-P energy: -86.225 tors. eta vs tors. theta energy: -167.953 Dist. restrs. and SS energy: 3.021 (S_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: 226 Temperature: 1.200000 Total energy: -1872.302284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.302284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.969313 (E_RNA) where: Base-Base interactions energy: -1299.667 where: short stacking energy: -529.013 Base-Backbone interact. energy: -1.874 local terms energy: -572.427530 where: bonds (distance) C4'-P energy: -97.480 bonds (distance) P-C4' energy: -112.696 flat angles C4'-P-C4' energy: -124.040 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -167.397 Dist. restrs. and SS energy: 1.667 (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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1791.776917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.776917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.357869 (E_RNA) where: Base-Base interactions energy: -1248.985 where: short stacking energy: -539.170 Base-Backbone interact. energy: 2.048 local terms energy: -548.421008 where: bonds (distance) C4'-P energy: -85.434 bonds (distance) P-C4' energy: -107.325 flat angles C4'-P-C4' energy: -119.941 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -163.787 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1746.252944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.668041 (E_RNA) where: Base-Base interactions energy: -1202.524 where: short stacking energy: -486.836 Base-Backbone interact. energy: 3.115 local terms energy: -549.258751 where: bonds (distance) C4'-P energy: -95.660 bonds (distance) P-C4' energy: -101.427 flat angles C4'-P-C4' energy: -120.921 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -131.709 Dist. restrs. and SS energy: 2.415 (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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1691.300671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.300671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.547621 (E_RNA) where: Base-Base interactions energy: -1175.974 where: short stacking energy: -490.839 Base-Backbone interact. energy: 0.883 local terms energy: -519.457187 where: bonds (distance) C4'-P energy: -88.214 bonds (distance) P-C4' energy: -98.264 flat angles C4'-P-C4' energy: -123.642 flat angles P-C4'-P energy: -76.170 tors. eta vs tors. theta energy: -133.167 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2326.071117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.071117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.414123 (E_RNA) where: Base-Base interactions energy: -1628.807 where: short stacking energy: -675.670 Base-Backbone interact. energy: -0.009 local terms energy: -698.597454 where: bonds (distance) C4'-P energy: -127.882 bonds (distance) P-C4' energy: -134.785 flat angles C4'-P-C4' energy: -138.467 flat angles P-C4'-P energy: -91.688 tors. eta vs tors. theta energy: -205.776 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2248.211248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.211248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.294227 (E_RNA) where: Base-Base interactions energy: -1571.634 where: short stacking energy: -634.273 Base-Backbone interact. energy: -3.323 local terms energy: -674.336522 where: bonds (distance) C4'-P energy: -105.459 bonds (distance) P-C4' energy: -129.686 flat angles C4'-P-C4' energy: -141.504 flat angles P-C4'-P energy: -96.810 tors. eta vs tors. theta energy: -200.878 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2196.455257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.455257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.511091 (E_RNA) where: Base-Base interactions energy: -1529.189 where: short stacking energy: -630.469 Base-Backbone interact. energy: -3.454 local terms energy: -664.868192 where: bonds (distance) C4'-P energy: -115.690 bonds (distance) P-C4' energy: -116.887 flat angles C4'-P-C4' energy: -139.797 flat angles P-C4'-P energy: -101.082 tors. eta vs tors. theta energy: -191.413 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2053.242882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.242882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.077912 (E_RNA) where: Base-Base interactions energy: -1426.191 where: short stacking energy: -599.179 Base-Backbone interact. energy: -2.916 local terms energy: -626.971335 where: bonds (distance) C4'-P energy: -105.950 bonds (distance) P-C4' energy: -121.475 flat angles C4'-P-C4' energy: -126.849 flat angles P-C4'-P energy: -92.219 tors. eta vs tors. theta energy: -180.478 Dist. restrs. and SS energy: 2.835 (S_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: -1986.243682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.243682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.466200 (E_RNA) where: Base-Base interactions energy: -1383.566 where: short stacking energy: -602.231 Base-Backbone interact. energy: -2.177 local terms energy: -601.722614 where: bonds (distance) C4'-P energy: -85.831 bonds (distance) P-C4' energy: -113.248 flat angles C4'-P-C4' energy: -135.611 flat angles P-C4'-P energy: -91.124 tors. eta vs tors. theta energy: -175.909 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1910.089788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.089788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.161244 (E_RNA) where: Base-Base interactions energy: -1342.308 where: short stacking energy: -546.121 Base-Backbone interact. energy: -1.091 local terms energy: -567.761925 where: bonds (distance) C4'-P energy: -106.017 bonds (distance) P-C4' energy: -102.469 flat angles C4'-P-C4' energy: -119.391 flat angles P-C4'-P energy: -83.672 tors. eta vs tors. theta energy: -156.214 Dist. restrs. and SS energy: 1.071 (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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1867.758999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.758999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.914562 (E_RNA) where: Base-Base interactions energy: -1275.986 where: short stacking energy: -527.961 Base-Backbone interact. energy: -3.271 local terms energy: -590.657949 where: bonds (distance) C4'-P energy: -100.376 bonds (distance) P-C4' energy: -108.243 flat angles C4'-P-C4' energy: -137.590 flat angles P-C4'-P energy: -83.404 tors. eta vs tors. theta energy: -161.045 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1777.787394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.787394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.200139 (E_RNA) where: Base-Base interactions energy: -1232.852 where: short stacking energy: -498.507 Base-Backbone interact. energy: 0.003 local terms energy: -548.351189 where: bonds (distance) C4'-P energy: -116.927 bonds (distance) P-C4' energy: -108.631 flat angles C4'-P-C4' energy: -116.948 flat angles P-C4'-P energy: -64.621 tors. eta vs tors. theta energy: -141.224 Dist. restrs. and SS energy: 3.413 (S_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: 227 Temperature: 1.300000 Total energy: -1718.574901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.574901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.018042 (E_RNA) where: Base-Base interactions energy: -1199.102 where: short stacking energy: -466.850 Base-Backbone interact. energy: -3.541 local terms energy: -518.375593 where: bonds (distance) C4'-P energy: -107.324 bonds (distance) P-C4' energy: -97.145 flat angles C4'-P-C4' energy: -130.968 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -115.019 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1715.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.243728 (E_RNA) where: Base-Base interactions energy: -1177.525 where: short stacking energy: -500.914 Base-Backbone interact. energy: 1.238 local terms energy: -541.956829 where: bonds (distance) C4'-P energy: -104.188 bonds (distance) P-C4' energy: -94.112 flat angles C4'-P-C4' energy: -120.101 flat angles P-C4'-P energy: -83.336 tors. eta vs tors. theta energy: -140.220 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: 228 Temperature: 0.900000 Total energy: -2328.717179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.717179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.758448 (E_RNA) where: Base-Base interactions energy: -1610.438 where: short stacking energy: -666.411 Base-Backbone interact. energy: -5.588 local terms energy: -713.731803 where: bonds (distance) C4'-P energy: -122.632 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -155.577 flat angles P-C4'-P energy: -103.928 tors. eta vs tors. theta energy: -209.254 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2245.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.843840 (E_RNA) where: Base-Base interactions energy: -1571.496 where: short stacking energy: -656.695 Base-Backbone interact. energy: 2.481 local terms energy: -677.828501 where: bonds (distance) C4'-P energy: -115.650 bonds (distance) P-C4' energy: -125.254 flat angles C4'-P-C4' energy: -147.029 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -206.112 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2182.396209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.071303 (E_RNA) where: Base-Base interactions energy: -1534.786 where: short stacking energy: -646.530 Base-Backbone interact. energy: -2.819 local terms energy: -646.466216 where: bonds (distance) C4'-P energy: -111.842 bonds (distance) P-C4' energy: -114.536 flat angles C4'-P-C4' energy: -137.512 flat angles P-C4'-P energy: -89.438 tors. eta vs tors. theta energy: -193.138 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2037.053071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.053071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.887265 (E_RNA) where: Base-Base interactions energy: -1392.584 where: short stacking energy: -590.154 Base-Backbone interact. energy: 0.066 local terms energy: -646.369808 where: bonds (distance) C4'-P energy: -129.125 bonds (distance) P-C4' energy: -109.019 flat angles C4'-P-C4' energy: -126.148 flat angles P-C4'-P energy: -103.545 tors. eta vs tors. theta energy: -178.533 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2018.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.052155 (E_RNA) where: Base-Base interactions energy: -1389.953 where: short stacking energy: -591.732 Base-Backbone interact. energy: -3.356 local terms energy: -626.743444 where: bonds (distance) C4'-P energy: -115.732 bonds (distance) P-C4' energy: -116.148 flat angles C4'-P-C4' energy: -140.150 flat angles P-C4'-P energy: -77.497 tors. eta vs tors. theta energy: -177.215 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1907.286704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.674767 (E_RNA) where: Base-Base interactions energy: -1311.780 where: short stacking energy: -556.591 Base-Backbone interact. energy: 2.479 local terms energy: -599.373949 where: bonds (distance) C4'-P energy: -120.109 bonds (distance) P-C4' energy: -107.672 flat angles C4'-P-C4' energy: -125.414 flat angles P-C4'-P energy: -79.497 tors. eta vs tors. theta energy: -166.681 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1820.239143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.239143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.258450 (E_RNA) where: Base-Base interactions energy: -1234.314 where: short stacking energy: -509.208 Base-Backbone interact. energy: -0.727 local terms energy: -588.217800 where: bonds (distance) C4'-P energy: -134.653 bonds (distance) P-C4' energy: -108.629 flat angles C4'-P-C4' energy: -125.675 flat angles P-C4'-P energy: -74.822 tors. eta vs tors. theta energy: -144.439 Dist. restrs. and SS energy: 3.019 (S_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: 228 Temperature: 1.250000 Total energy: -1765.219987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.219987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.086890 (E_RNA) where: Base-Base interactions energy: -1210.273 where: short stacking energy: -483.566 Base-Backbone interact. energy: 2.751 local terms energy: -560.564340 where: bonds (distance) C4'-P energy: -114.645 bonds (distance) P-C4' energy: -104.155 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -74.943 tors. eta vs tors. theta energy: -145.533 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1780.145541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.145541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.878618 (E_RNA) where: Base-Base interactions energy: -1216.082 where: short stacking energy: -504.856 Base-Backbone interact. energy: -1.731 local terms energy: -564.065943 where: bonds (distance) C4'-P energy: -108.410 bonds (distance) P-C4' energy: -93.304 flat angles C4'-P-C4' energy: -125.704 flat angles P-C4'-P energy: -77.083 tors. eta vs tors. theta energy: -159.565 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1687.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.123562 (E_RNA) where: Base-Base interactions energy: -1177.052 where: short stacking energy: -474.217 Base-Backbone interact. energy: 0.474 local terms energy: -513.546450 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -102.061 flat angles C4'-P-C4' energy: -123.395 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -133.663 Dist. restrs. and SS energy: 2.824 (S_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: 229 Temperature: 0.900000 Total energy: -2302.924985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.425605 (E_RNA) where: Base-Base interactions energy: -1598.779 where: short stacking energy: -665.273 Base-Backbone interact. energy: -0.455 local terms energy: -705.191338 where: bonds (distance) C4'-P energy: -113.440 bonds (distance) P-C4' energy: -128.238 flat angles C4'-P-C4' energy: -156.085 flat angles P-C4'-P energy: -111.733 tors. eta vs tors. theta energy: -195.696 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2237.667063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.667063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.609541 (E_RNA) where: Base-Base interactions energy: -1540.420 where: short stacking energy: -635.940 Base-Backbone interact. energy: -5.567 local terms energy: -693.622046 where: bonds (distance) C4'-P energy: -128.433 bonds (distance) P-C4' energy: -125.452 flat angles C4'-P-C4' energy: -151.641 flat angles P-C4'-P energy: -94.627 tors. eta vs tors. theta energy: -193.468 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2221.835774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.835774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.856614 (E_RNA) where: Base-Base interactions energy: -1515.984 where: short stacking energy: -634.530 Base-Backbone interact. energy: -2.442 local terms energy: -704.430699 where: bonds (distance) C4'-P energy: -127.225 bonds (distance) P-C4' energy: -129.174 flat angles C4'-P-C4' energy: -152.400 flat angles P-C4'-P energy: -103.411 tors. eta vs tors. theta energy: -192.221 Dist. restrs. and SS energy: 1.021 (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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2038.525269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.525269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.128253 (E_RNA) where: Base-Base interactions energy: -1402.460 where: short stacking energy: -585.234 Base-Backbone interact. energy: -3.631 local terms energy: -634.037151 where: bonds (distance) C4'-P energy: -118.364 bonds (distance) P-C4' energy: -117.193 flat angles C4'-P-C4' energy: -142.476 flat angles P-C4'-P energy: -83.151 tors. eta vs tors. theta energy: -172.853 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1988.250055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.250055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.233153 (E_RNA) where: Base-Base interactions energy: -1362.639 where: short stacking energy: -571.545 Base-Backbone interact. energy: -0.891 local terms energy: -627.702999 where: bonds (distance) C4'-P energy: -116.656 bonds (distance) P-C4' energy: -118.397 flat angles C4'-P-C4' energy: -138.493 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -164.963 Dist. restrs. and SS energy: 2.983 (S_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: 229 Temperature: 1.150000 Total energy: -1914.826456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.826456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.943836 (E_RNA) where: Base-Base interactions energy: -1320.126 where: short stacking energy: -545.263 Base-Backbone interact. energy: -0.575 local terms energy: -596.243077 where: bonds (distance) C4'-P energy: -110.254 bonds (distance) P-C4' energy: -120.533 flat angles C4'-P-C4' energy: -130.349 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -161.859 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1833.263305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.263305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.413101 (E_RNA) where: Base-Base interactions energy: -1254.597 where: short stacking energy: -537.950 Base-Backbone interact. energy: -0.429 local terms energy: -581.387611 where: bonds (distance) C4'-P energy: -119.378 bonds (distance) P-C4' energy: -110.426 flat angles C4'-P-C4' energy: -107.990 flat angles P-C4'-P energy: -86.581 tors. eta vs tors. theta energy: -157.012 Dist. restrs. and SS energy: 3.150 (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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1769.005629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.005629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.194727 (E_RNA) where: Base-Base interactions energy: -1218.807 where: short stacking energy: -519.129 Base-Backbone interact. energy: -2.715 local terms energy: -550.673362 where: bonds (distance) C4'-P energy: -127.140 bonds (distance) P-C4' energy: -89.131 flat angles C4'-P-C4' energy: -118.052 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -151.104 Dist. restrs. and SS energy: 3.189 (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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1729.664515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.664515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.722059 (E_RNA) where: Base-Base interactions energy: -1196.177 where: short stacking energy: -506.284 Base-Backbone interact. energy: -1.992 local terms energy: -533.553244 where: bonds (distance) C4'-P energy: -88.503 bonds (distance) P-C4' energy: -100.204 flat angles C4'-P-C4' energy: -121.099 flat angles P-C4'-P energy: -78.192 tors. eta vs tors. theta energy: -145.555 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1654.460842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.150078 (E_RNA) where: Base-Base interactions energy: -1161.552 where: short stacking energy: -472.358 Base-Backbone interact. energy: -2.671 local terms energy: -492.927642 where: bonds (distance) C4'-P energy: -114.514 bonds (distance) P-C4' energy: -96.334 flat angles C4'-P-C4' energy: -110.936 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -119.653 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2313.528918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.528918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.266621 (E_RNA) where: Base-Base interactions energy: -1625.353 where: short stacking energy: -680.011 Base-Backbone interact. energy: -3.949 local terms energy: -684.965260 where: bonds (distance) C4'-P energy: -118.637 bonds (distance) P-C4' energy: -125.827 flat angles C4'-P-C4' energy: -154.326 flat angles P-C4'-P energy: -91.152 tors. eta vs tors. theta energy: -195.023 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2244.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.101708 (E_RNA) where: Base-Base interactions energy: -1553.294 where: short stacking energy: -668.508 Base-Backbone interact. energy: 0.205 local terms energy: -693.012399 where: bonds (distance) C4'-P energy: -109.312 bonds (distance) P-C4' energy: -132.069 flat angles C4'-P-C4' energy: -140.330 flat angles P-C4'-P energy: -100.650 tors. eta vs tors. theta energy: -210.651 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2187.379127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.379127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.441685 (E_RNA) where: Base-Base interactions energy: -1538.441 where: short stacking energy: -641.132 Base-Backbone interact. energy: -1.610 local terms energy: -648.391349 where: bonds (distance) C4'-P energy: -121.226 bonds (distance) P-C4' energy: -111.211 flat angles C4'-P-C4' energy: -144.448 flat angles P-C4'-P energy: -80.816 tors. eta vs tors. theta energy: -190.691 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2066.007754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.007754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.668806 (E_RNA) where: Base-Base interactions energy: -1425.231 where: short stacking energy: -593.108 Base-Backbone interact. energy: -2.725 local terms energy: -640.712923 where: bonds (distance) C4'-P energy: -109.898 bonds (distance) P-C4' energy: -113.834 flat angles C4'-P-C4' energy: -137.796 flat angles P-C4'-P energy: -91.959 tors. eta vs tors. theta energy: -187.227 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1997.049630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.049630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.793587 (E_RNA) where: Base-Base interactions energy: -1371.847 where: short stacking energy: -576.642 Base-Backbone interact. energy: -1.554 local terms energy: -626.392799 where: bonds (distance) C4'-P energy: -124.208 bonds (distance) P-C4' energy: -101.816 flat angles C4'-P-C4' energy: -132.034 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -178.839 Dist. restrs. and SS energy: 2.744 (S_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: 230 Temperature: 1.150000 Total energy: -1949.411648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.411648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.379010 (E_RNA) where: Base-Base interactions energy: -1347.848 where: short stacking energy: -581.731 Base-Backbone interact. energy: -1.757 local terms energy: -600.774503 where: bonds (distance) C4'-P energy: -110.947 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -130.123 flat angles P-C4'-P energy: -78.337 tors. eta vs tors. theta energy: -185.962 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1821.032751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.032751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.642646 (E_RNA) where: Base-Base interactions energy: -1247.974 where: short stacking energy: -529.341 Base-Backbone interact. energy: -3.299 local terms energy: -572.369699 where: bonds (distance) C4'-P energy: -110.651 bonds (distance) P-C4' energy: -120.609 flat angles C4'-P-C4' energy: -122.570 flat angles P-C4'-P energy: -75.532 tors. eta vs tors. theta energy: -143.008 Dist. restrs. and SS energy: 2.610 (S_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: 230 Temperature: 1.250000 Total energy: -1800.091074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.091074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.395847 (E_RNA) where: Base-Base interactions energy: -1257.794 where: short stacking energy: -525.587 Base-Backbone interact. energy: -2.234 local terms energy: -543.368687 where: bonds (distance) C4'-P energy: -91.436 bonds (distance) P-C4' energy: -100.903 flat angles C4'-P-C4' energy: -114.710 flat angles P-C4'-P energy: -84.844 tors. eta vs tors. theta energy: -151.475 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1741.576902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.576902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.684743 (E_RNA) where: Base-Base interactions energy: -1202.178 where: short stacking energy: -501.236 Base-Backbone interact. energy: 0.152 local terms energy: -545.658926 where: bonds (distance) C4'-P energy: -99.596 bonds (distance) P-C4' energy: -108.406 flat angles C4'-P-C4' energy: -120.280 flat angles P-C4'-P energy: -77.580 tors. eta vs tors. theta energy: -139.797 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1651.621490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.621490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.854494 (E_RNA) where: Base-Base interactions energy: -1173.354 where: short stacking energy: -477.298 Base-Backbone interact. energy: -3.167 local terms energy: -478.333323 where: bonds (distance) C4'-P energy: -102.863 bonds (distance) P-C4' energy: -83.984 flat angles C4'-P-C4' energy: -113.028 flat angles P-C4'-P energy: -61.497 tors. eta vs tors. theta energy: -116.961 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2297.311023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.311023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.858706 (E_RNA) where: Base-Base interactions energy: -1607.595 where: short stacking energy: -666.141 Base-Backbone interact. energy: -4.059 local terms energy: -687.204977 where: bonds (distance) C4'-P energy: -131.333 bonds (distance) P-C4' energy: -112.728 flat angles C4'-P-C4' energy: -139.057 flat angles P-C4'-P energy: -107.535 tors. eta vs tors. theta energy: -196.552 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2249.534056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.534056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.621816 (E_RNA) where: Base-Base interactions energy: -1549.221 where: short stacking energy: -635.040 Base-Backbone interact. energy: -0.903 local terms energy: -700.497811 where: bonds (distance) C4'-P energy: -121.701 bonds (distance) P-C4' energy: -128.315 flat angles C4'-P-C4' energy: -141.718 flat angles P-C4'-P energy: -103.665 tors. eta vs tors. theta energy: -205.099 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2186.575768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.575768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.758360 (E_RNA) where: Base-Base interactions energy: -1551.639 where: short stacking energy: -623.270 Base-Backbone interact. energy: -2.566 local terms energy: -634.552967 where: bonds (distance) C4'-P energy: -113.663 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -135.046 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -180.375 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: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2025.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.753609 (E_RNA) where: Base-Base interactions energy: -1384.444 where: short stacking energy: -580.531 Base-Backbone interact. energy: -3.167 local terms energy: -639.142448 where: bonds (distance) C4'-P energy: -115.022 bonds (distance) P-C4' energy: -128.388 flat angles C4'-P-C4' energy: -123.559 flat angles P-C4'-P energy: -97.495 tors. eta vs tors. theta energy: -174.678 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2021.282744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.282744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.771226 (E_RNA) where: Base-Base interactions energy: -1394.492 where: short stacking energy: -598.721 Base-Backbone interact. energy: -2.928 local terms energy: -629.351239 where: bonds (distance) C4'-P energy: -111.794 bonds (distance) P-C4' energy: -116.781 flat angles C4'-P-C4' energy: -132.193 flat angles P-C4'-P energy: -78.728 tors. eta vs tors. theta energy: -189.855 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1934.827843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.827843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.565657 (E_RNA) where: Base-Base interactions energy: -1376.288 where: short stacking energy: -586.777 Base-Backbone interact. energy: -0.846 local terms energy: -560.431939 where: bonds (distance) C4'-P energy: -99.799 bonds (distance) P-C4' energy: -100.063 flat angles C4'-P-C4' energy: -123.962 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -166.199 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1822.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.414683 (E_RNA) where: Base-Base interactions energy: -1252.199 where: short stacking energy: -519.737 Base-Backbone interact. energy: -2.552 local terms energy: -570.663606 where: bonds (distance) C4'-P energy: -111.563 bonds (distance) P-C4' energy: -98.241 flat angles C4'-P-C4' energy: -134.087 flat angles P-C4'-P energy: -77.312 tors. eta vs tors. theta energy: -149.460 Dist. restrs. and SS energy: 2.829 (S_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: 231 Temperature: 1.250000 Total energy: -1763.865132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.865132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.395384 (E_RNA) where: Base-Base interactions energy: -1223.066 where: short stacking energy: -488.343 Base-Backbone interact. energy: 0.831 local terms energy: -545.160598 where: bonds (distance) C4'-P energy: -96.940 bonds (distance) P-C4' energy: -105.355 flat angles C4'-P-C4' energy: -125.106 flat angles P-C4'-P energy: -78.302 tors. eta vs tors. theta energy: -139.457 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1691.153422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.153422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.860588 (E_RNA) where: Base-Base interactions energy: -1171.417 where: short stacking energy: -481.620 Base-Backbone interact. energy: 2.092 local terms energy: -526.535818 where: bonds (distance) C4'-P energy: -95.261 bonds (distance) P-C4' energy: -105.863 flat angles C4'-P-C4' energy: -106.787 flat angles P-C4'-P energy: -73.726 tors. eta vs tors. theta energy: -144.899 Dist. restrs. and SS energy: 4.707 (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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1686.221060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.221060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.443412 (E_RNA) where: Base-Base interactions energy: -1172.228 where: short stacking energy: -485.375 Base-Backbone interact. energy: -3.112 local terms energy: -514.103241 where: bonds (distance) C4'-P energy: -90.172 bonds (distance) P-C4' energy: -95.654 flat angles C4'-P-C4' energy: -113.621 flat angles P-C4'-P energy: -75.792 tors. eta vs tors. theta energy: -138.863 Dist. restrs. and SS energy: 3.222 (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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2302.385769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.332431 (E_RNA) where: Base-Base interactions energy: -1601.915 where: short stacking energy: -631.957 Base-Backbone interact. energy: -4.282 local terms energy: -698.135563 where: bonds (distance) C4'-P energy: -134.580 bonds (distance) P-C4' energy: -132.768 flat angles C4'-P-C4' energy: -142.766 flat angles P-C4'-P energy: -92.429 tors. eta vs tors. theta energy: -195.594 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: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2249.536002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.536002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.617457 (E_RNA) where: Base-Base interactions energy: -1538.092 where: short stacking energy: -659.556 Base-Backbone interact. energy: -1.566 local terms energy: -710.958802 where: bonds (distance) C4'-P energy: -131.184 bonds (distance) P-C4' energy: -121.035 flat angles C4'-P-C4' energy: -143.852 flat angles P-C4'-P energy: -107.996 tors. eta vs tors. theta energy: -206.892 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2182.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.495424 (E_RNA) where: Base-Base interactions energy: -1531.774 where: short stacking energy: -633.279 Base-Backbone interact. energy: -1.275 local terms energy: -651.446909 where: bonds (distance) C4'-P energy: -128.940 bonds (distance) P-C4' energy: -104.758 flat angles C4'-P-C4' energy: -135.645 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -194.314 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: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2069.469932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.469932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.944755 (E_RNA) where: Base-Base interactions energy: -1448.624 where: short stacking energy: -608.256 Base-Backbone interact. energy: -3.299 local terms energy: -621.021772 where: bonds (distance) C4'-P energy: -97.851 bonds (distance) P-C4' energy: -113.049 flat angles C4'-P-C4' energy: -138.686 flat angles P-C4'-P energy: -85.502 tors. eta vs tors. theta energy: -185.933 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1987.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.417825 (E_RNA) where: Base-Base interactions energy: -1358.758 where: short stacking energy: -596.600 Base-Backbone interact. energy: -1.261 local terms energy: -629.397981 where: bonds (distance) C4'-P energy: -115.626 bonds (distance) P-C4' energy: -119.565 flat angles C4'-P-C4' energy: -132.603 flat angles P-C4'-P energy: -88.703 tors. eta vs tors. theta energy: -172.900 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1920.704474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.704474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.430312 (E_RNA) where: Base-Base interactions energy: -1341.159 where: short stacking energy: -563.565 Base-Backbone interact. energy: -4.100 local terms energy: -577.171219 where: bonds (distance) C4'-P energy: -91.402 bonds (distance) P-C4' energy: -117.120 flat angles C4'-P-C4' energy: -125.073 flat angles P-C4'-P energy: -84.281 tors. eta vs tors. theta energy: -159.295 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1850.383671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.383671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.190439 (E_RNA) where: Base-Base interactions energy: -1268.413 where: short stacking energy: -514.788 Base-Backbone interact. energy: -0.053 local terms energy: -583.724377 where: bonds (distance) C4'-P energy: -104.732 bonds (distance) P-C4' energy: -130.842 flat angles C4'-P-C4' energy: -126.500 flat angles P-C4'-P energy: -71.177 tors. eta vs tors. theta energy: -150.474 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1796.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.006809 (E_RNA) where: Base-Base interactions energy: -1262.715 where: short stacking energy: -527.389 Base-Backbone interact. energy: -0.758 local terms energy: -534.533618 where: bonds (distance) C4'-P energy: -89.122 bonds (distance) P-C4' energy: -107.100 flat angles C4'-P-C4' energy: -107.737 flat angles P-C4'-P energy: -74.924 tors. eta vs tors. theta energy: -155.651 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1741.827203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.827203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.504239 (E_RNA) where: Base-Base interactions energy: -1201.293 where: short stacking energy: -494.019 Base-Backbone interact. energy: 1.150 local terms energy: -544.361159 where: bonds (distance) C4'-P energy: -97.988 bonds (distance) P-C4' energy: -101.931 flat angles C4'-P-C4' energy: -119.756 flat angles P-C4'-P energy: -78.450 tors. eta vs tors. theta energy: -146.235 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1661.364719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.364719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.883500 (E_RNA) where: Base-Base interactions energy: -1205.731 where: short stacking energy: -484.570 Base-Backbone interact. energy: -2.226 local terms energy: -455.926397 where: bonds (distance) C4'-P energy: -94.010 bonds (distance) P-C4' energy: -90.428 flat angles C4'-P-C4' energy: -94.606 flat angles P-C4'-P energy: -70.669 tors. eta vs tors. theta energy: -106.213 Dist. restrs. and SS energy: 2.519 (S_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: 233 Temperature: 0.900000 Total energy: -2332.246049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.246049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.578551 (E_RNA) where: Base-Base interactions energy: -1648.268 where: short stacking energy: -639.884 Base-Backbone interact. energy: -3.702 local terms energy: -682.608181 where: bonds (distance) C4'-P energy: -116.341 bonds (distance) P-C4' energy: -133.210 flat angles C4'-P-C4' energy: -135.506 flat angles P-C4'-P energy: -98.275 tors. eta vs tors. theta energy: -199.277 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2230.079413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.079413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.906207 (E_RNA) where: Base-Base interactions energy: -1570.650 where: short stacking energy: -653.897 Base-Backbone interact. energy: -0.051 local terms energy: -660.205219 where: bonds (distance) C4'-P energy: -119.322 bonds (distance) P-C4' energy: -119.796 flat angles C4'-P-C4' energy: -135.877 flat angles P-C4'-P energy: -92.683 tors. eta vs tors. theta energy: -192.527 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2179.301740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.301740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.711333 (E_RNA) where: Base-Base interactions energy: -1527.703 where: short stacking energy: -622.988 Base-Backbone interact. energy: -0.403 local terms energy: -653.605867 where: bonds (distance) C4'-P energy: -111.723 bonds (distance) P-C4' energy: -128.216 flat angles C4'-P-C4' energy: -134.861 flat angles P-C4'-P energy: -94.248 tors. eta vs tors. theta energy: -184.558 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2146.131714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.131714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.902039 (E_RNA) where: Base-Base interactions energy: -1504.752 where: short stacking energy: -643.053 Base-Backbone interact. energy: -1.820 local terms energy: -641.329970 where: bonds (distance) C4'-P energy: -119.709 bonds (distance) P-C4' energy: -106.274 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -91.860 tors. eta vs tors. theta energy: -192.033 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2023.811287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.811287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.959373 (E_RNA) where: Base-Base interactions energy: -1392.906 where: short stacking energy: -599.843 Base-Backbone interact. energy: -2.648 local terms energy: -630.405679 where: bonds (distance) C4'-P energy: -110.724 bonds (distance) P-C4' energy: -111.322 flat angles C4'-P-C4' energy: -133.731 flat angles P-C4'-P energy: -96.709 tors. eta vs tors. theta energy: -177.919 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1891.288086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.288086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.964811 (E_RNA) where: Base-Base interactions energy: -1300.641 where: short stacking energy: -548.876 Base-Backbone interact. energy: 1.108 local terms energy: -594.431806 where: bonds (distance) C4'-P energy: -118.511 bonds (distance) P-C4' energy: -111.819 flat angles C4'-P-C4' energy: -127.352 flat angles P-C4'-P energy: -80.527 tors. eta vs tors. theta energy: -156.222 Dist. restrs. and SS energy: 2.677 (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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1867.493334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.493334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.882237 (E_RNA) where: Base-Base interactions energy: -1301.487 where: short stacking energy: -543.816 Base-Backbone interact. energy: 3.174 local terms energy: -571.568935 where: bonds (distance) C4'-P energy: -91.050 bonds (distance) P-C4' energy: -107.183 flat angles C4'-P-C4' energy: -122.448 flat angles P-C4'-P energy: -86.477 tors. eta vs tors. theta energy: -164.410 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1845.256064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.256064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.672111 (E_RNA) where: Base-Base interactions energy: -1282.108 where: short stacking energy: -530.113 Base-Backbone interact. energy: -2.779 local terms energy: -562.785331 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -98.080 flat angles C4'-P-C4' energy: -123.562 flat angles P-C4'-P energy: -77.863 tors. eta vs tors. theta energy: -154.250 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1733.836820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.836820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.034176 (E_RNA) where: Base-Base interactions energy: -1228.965 where: short stacking energy: -509.507 Base-Backbone interact. energy: -0.903 local terms energy: -506.166310 where: bonds (distance) C4'-P energy: -88.216 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -132.197 flat angles P-C4'-P energy: -88.803 tors. eta vs tors. theta energy: -144.017 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: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1653.153624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.874842 (E_RNA) where: Base-Base interactions energy: -1126.403 where: short stacking energy: -476.236 Base-Backbone interact. energy: 0.053 local terms energy: -532.524601 where: bonds (distance) C4'-P energy: -106.622 bonds (distance) P-C4' energy: -104.819 flat angles C4'-P-C4' energy: -126.339 flat angles P-C4'-P energy: -71.199 tors. eta vs tors. theta energy: -123.545 Dist. restrs. and SS energy: 5.721 (S_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: 234 Temperature: 0.900000 Total energy: -2315.323570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.323570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.546502 (E_RNA) where: Base-Base interactions energy: -1619.050 where: short stacking energy: -670.883 Base-Backbone interact. energy: 0.317 local terms energy: -698.813641 where: bonds (distance) C4'-P energy: -108.794 bonds (distance) P-C4' energy: -134.082 flat angles C4'-P-C4' energy: -152.298 flat angles P-C4'-P energy: -97.771 tors. eta vs tors. theta energy: -205.869 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2246.219407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.219407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.750104 (E_RNA) where: Base-Base interactions energy: -1564.079 where: short stacking energy: -652.656 Base-Backbone interact. energy: -0.814 local terms energy: -682.857292 where: bonds (distance) C4'-P energy: -124.361 bonds (distance) P-C4' energy: -122.628 flat angles C4'-P-C4' energy: -141.712 flat angles P-C4'-P energy: -97.086 tors. eta vs tors. theta energy: -197.070 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2197.207891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.207891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.063918 (E_RNA) where: Base-Base interactions energy: -1561.796 where: short stacking energy: -642.762 Base-Backbone interact. energy: -3.054 local terms energy: -633.213879 where: bonds (distance) C4'-P energy: -116.603 bonds (distance) P-C4' energy: -106.789 flat angles C4'-P-C4' energy: -133.300 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -187.119 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2099.561060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.561060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.021188 (E_RNA) where: Base-Base interactions energy: -1449.933 where: short stacking energy: -606.050 Base-Backbone interact. energy: -2.899 local terms energy: -649.188711 where: bonds (distance) C4'-P energy: -119.752 bonds (distance) P-C4' energy: -120.308 flat angles C4'-P-C4' energy: -134.842 flat angles P-C4'-P energy: -87.364 tors. eta vs tors. theta energy: -186.923 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2006.972498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.972498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.603521 (E_RNA) where: Base-Base interactions energy: -1383.443 where: short stacking energy: -601.876 Base-Backbone interact. energy: -1.313 local terms energy: -624.847234 where: bonds (distance) C4'-P energy: -109.101 bonds (distance) P-C4' energy: -115.977 flat angles C4'-P-C4' energy: -133.009 flat angles P-C4'-P energy: -92.847 tors. eta vs tors. theta energy: -173.914 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1909.244351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.244351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.017789 (E_RNA) where: Base-Base interactions energy: -1326.316 where: short stacking energy: -546.492 Base-Backbone interact. energy: -1.750 local terms energy: -582.952121 where: bonds (distance) C4'-P energy: -101.656 bonds (distance) P-C4' energy: -117.105 flat angles C4'-P-C4' energy: -123.494 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -159.694 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1851.501591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.501591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.769747 (E_RNA) where: Base-Base interactions energy: -1280.232 where: short stacking energy: -534.024 Base-Backbone interact. energy: -0.898 local terms energy: -572.640129 where: bonds (distance) C4'-P energy: -110.626 bonds (distance) P-C4' energy: -91.864 flat angles C4'-P-C4' energy: -124.359 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -155.020 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1867.173686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.252406 (E_RNA) where: Base-Base interactions energy: -1304.141 where: short stacking energy: -530.500 Base-Backbone interact. energy: -2.226 local terms energy: -563.885427 where: bonds (distance) C4'-P energy: -94.698 bonds (distance) P-C4' energy: -99.462 flat angles C4'-P-C4' energy: -126.060 flat angles P-C4'-P energy: -81.536 tors. eta vs tors. theta energy: -162.129 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1753.108941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.108941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.479054 (E_RNA) where: Base-Base interactions energy: -1218.733 where: short stacking energy: -506.558 Base-Backbone interact. energy: -0.817 local terms energy: -535.928945 where: bonds (distance) C4'-P energy: -92.158 bonds (distance) P-C4' energy: -105.542 flat angles C4'-P-C4' energy: -120.563 flat angles P-C4'-P energy: -69.570 tors. eta vs tors. theta energy: -148.096 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1676.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.609871 (E_RNA) where: Base-Base interactions energy: -1162.820 where: short stacking energy: -498.385 Base-Backbone interact. energy: -0.792 local terms energy: -515.998275 where: bonds (distance) C4'-P energy: -84.981 bonds (distance) P-C4' energy: -103.092 flat angles C4'-P-C4' energy: -108.032 flat angles P-C4'-P energy: -71.811 tors. eta vs tors. theta energy: -148.082 Dist. restrs. and SS energy: 3.461 (S_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: 235 Temperature: 0.900000 Total energy: -2310.542301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.542301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.637859 (E_RNA) where: Base-Base interactions energy: -1606.486 where: short stacking energy: -650.855 Base-Backbone interact. energy: -3.809 local terms energy: -702.342036 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -137.620 flat angles C4'-P-C4' energy: -153.228 flat angles P-C4'-P energy: -95.040 tors. eta vs tors. theta energy: -198.538 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: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2211.959321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.959321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.011256 (E_RNA) where: Base-Base interactions energy: -1524.973 where: short stacking energy: -629.878 Base-Backbone interact. energy: -1.456 local terms energy: -687.582482 where: bonds (distance) C4'-P energy: -114.708 bonds (distance) P-C4' energy: -117.813 flat angles C4'-P-C4' energy: -147.728 flat angles P-C4'-P energy: -103.846 tors. eta vs tors. theta energy: -203.488 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2191.764867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.764867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.049686 (E_RNA) where: Base-Base interactions energy: -1528.440 where: short stacking energy: -639.512 Base-Backbone interact. energy: -1.762 local terms energy: -662.847532 where: bonds (distance) C4'-P energy: -122.273 bonds (distance) P-C4' energy: -120.123 flat angles C4'-P-C4' energy: -141.801 flat angles P-C4'-P energy: -99.993 tors. eta vs tors. theta energy: -178.657 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2097.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.455990 (E_RNA) where: Base-Base interactions energy: -1445.362 where: short stacking energy: -599.542 Base-Backbone interact. energy: -3.380 local terms energy: -650.713782 where: bonds (distance) C4'-P energy: -114.115 bonds (distance) P-C4' energy: -126.045 flat angles C4'-P-C4' energy: -137.738 flat angles P-C4'-P energy: -88.175 tors. eta vs tors. theta energy: -184.641 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2012.739192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.739192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.730794 (E_RNA) where: Base-Base interactions energy: -1371.604 where: short stacking energy: -594.951 Base-Backbone interact. energy: -5.378 local terms energy: -638.748777 where: bonds (distance) C4'-P energy: -128.155 bonds (distance) P-C4' energy: -109.962 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -88.960 tors. eta vs tors. theta energy: -184.116 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1906.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.473487 (E_RNA) where: Base-Base interactions energy: -1317.572 where: short stacking energy: -556.076 Base-Backbone interact. energy: -2.111 local terms energy: -589.790902 where: bonds (distance) C4'-P energy: -106.039 bonds (distance) P-C4' energy: -116.696 flat angles C4'-P-C4' energy: -125.968 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -151.743 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1869.389273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.843109 (E_RNA) where: Base-Base interactions energy: -1296.472 where: short stacking energy: -561.447 Base-Backbone interact. energy: -2.547 local terms energy: -571.823346 where: bonds (distance) C4'-P energy: -116.715 bonds (distance) P-C4' energy: -94.353 flat angles C4'-P-C4' energy: -127.884 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -154.730 Dist. restrs. and SS energy: 1.454 (S_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: 235 Temperature: 1.250000 Total energy: -1823.279670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.279670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.875687 (E_RNA) where: Base-Base interactions energy: -1305.343 where: short stacking energy: -557.169 Base-Backbone interact. energy: 2.709 local terms energy: -523.241442 where: bonds (distance) C4'-P energy: -89.543 bonds (distance) P-C4' energy: -90.239 flat angles C4'-P-C4' energy: -117.753 flat angles P-C4'-P energy: -67.299 tors. eta vs tors. theta energy: -158.407 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1756.329754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.329754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.513027 (E_RNA) where: Base-Base interactions energy: -1241.099 where: short stacking energy: -503.652 Base-Backbone interact. energy: 0.032 local terms energy: -517.446010 where: bonds (distance) C4'-P energy: -91.263 bonds (distance) P-C4' energy: -98.754 flat angles C4'-P-C4' energy: -117.496 flat angles P-C4'-P energy: -74.136 tors. eta vs tors. theta energy: -135.797 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1697.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.528624 (E_RNA) where: Base-Base interactions energy: -1169.156 where: short stacking energy: -486.135 Base-Backbone interact. energy: 1.258 local terms energy: -533.630436 where: bonds (distance) C4'-P energy: -91.466 bonds (distance) P-C4' energy: -103.675 flat angles C4'-P-C4' energy: -112.313 flat angles P-C4'-P energy: -82.658 tors. eta vs tors. theta energy: -143.519 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2304.638991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.638991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.546363 (E_RNA) where: Base-Base interactions energy: -1631.200 where: short stacking energy: -678.501 Base-Backbone interact. energy: 1.684 local terms energy: -677.030382 where: bonds (distance) C4'-P energy: -123.880 bonds (distance) P-C4' energy: -118.395 flat angles C4'-P-C4' energy: -136.249 flat angles P-C4'-P energy: -92.815 tors. eta vs tors. theta energy: -205.691 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2245.456037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.456037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.432483 (E_RNA) where: Base-Base interactions energy: -1567.189 where: short stacking energy: -644.235 Base-Backbone interact. energy: 1.606 local terms energy: -681.849470 where: bonds (distance) C4'-P energy: -118.999 bonds (distance) P-C4' energy: -125.436 flat angles C4'-P-C4' energy: -143.150 flat angles P-C4'-P energy: -96.213 tors. eta vs tors. theta energy: -198.051 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2175.835115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.835115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.348936 (E_RNA) where: Base-Base interactions energy: -1554.516 where: short stacking energy: -631.829 Base-Backbone interact. energy: -2.754 local terms energy: -620.078946 where: bonds (distance) C4'-P energy: -104.810 bonds (distance) P-C4' energy: -109.541 flat angles C4'-P-C4' energy: -141.441 flat angles P-C4'-P energy: -85.837 tors. eta vs tors. theta energy: -178.449 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2084.700113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.700113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.837361 (E_RNA) where: Base-Base interactions energy: -1445.390 where: short stacking energy: -605.542 Base-Backbone interact. energy: 4.020 local terms energy: -645.467579 where: bonds (distance) C4'-P energy: -110.832 bonds (distance) P-C4' energy: -122.964 flat angles C4'-P-C4' energy: -139.469 flat angles P-C4'-P energy: -80.957 tors. eta vs tors. theta energy: -191.245 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2024.957182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.957182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.521036 (E_RNA) where: Base-Base interactions energy: -1407.044 where: short stacking energy: -590.769 Base-Backbone interact. energy: 0.152 local terms energy: -619.628247 where: bonds (distance) C4'-P energy: -108.356 bonds (distance) P-C4' energy: -102.446 flat angles C4'-P-C4' energy: -133.830 flat angles P-C4'-P energy: -87.284 tors. eta vs tors. theta energy: -187.712 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1918.941660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.941660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.538412 (E_RNA) where: Base-Base interactions energy: -1327.322 where: short stacking energy: -565.916 Base-Backbone interact. energy: -0.490 local terms energy: -592.726759 where: bonds (distance) C4'-P energy: -100.985 bonds (distance) P-C4' energy: -111.321 flat angles C4'-P-C4' energy: -134.614 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -158.803 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1904.925045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.925045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.408740 (E_RNA) where: Base-Base interactions energy: -1297.801 where: short stacking energy: -539.163 Base-Backbone interact. energy: -0.019 local terms energy: -609.588960 where: bonds (distance) C4'-P energy: -106.040 bonds (distance) P-C4' energy: -125.267 flat angles C4'-P-C4' energy: -129.610 flat angles P-C4'-P energy: -78.602 tors. eta vs tors. theta energy: -170.071 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1807.257619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.257619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.935722 (E_RNA) where: Base-Base interactions energy: -1240.057 where: short stacking energy: -513.381 Base-Backbone interact. energy: -0.956 local terms energy: -568.922797 where: bonds (distance) C4'-P energy: -109.886 bonds (distance) P-C4' energy: -106.496 flat angles C4'-P-C4' energy: -117.387 flat angles P-C4'-P energy: -80.190 tors. eta vs tors. theta energy: -154.964 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1719.526152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.526152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.037046 (E_RNA) where: Base-Base interactions energy: -1208.383 where: short stacking energy: -496.369 Base-Backbone interact. energy: 0.537 local terms energy: -517.191091 where: bonds (distance) C4'-P energy: -91.000 bonds (distance) P-C4' energy: -84.528 flat angles C4'-P-C4' energy: -119.220 flat angles P-C4'-P energy: -84.842 tors. eta vs tors. theta energy: -137.601 Dist. restrs. and SS energy: 5.511 (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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1699.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.914080 (E_RNA) where: Base-Base interactions energy: -1170.814 where: short stacking energy: -493.560 Base-Backbone interact. energy: -4.942 local terms energy: -526.157829 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -107.584 flat angles P-C4'-P energy: -81.195 tors. eta vs tors. theta energy: -137.067 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2304.170083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.170083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.448646 (E_RNA) where: Base-Base interactions energy: -1599.072 where: short stacking energy: -645.296 Base-Backbone interact. energy: 0.238 local terms energy: -706.614468 where: bonds (distance) C4'-P energy: -118.726 bonds (distance) P-C4' energy: -133.478 flat angles C4'-P-C4' energy: -153.083 flat angles P-C4'-P energy: -100.290 tors. eta vs tors. theta energy: -201.038 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2255.889796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.889796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.653444 (E_RNA) where: Base-Base interactions energy: -1547.649 where: short stacking energy: -660.235 Base-Backbone interact. energy: -4.529 local terms energy: -705.475476 where: bonds (distance) C4'-P energy: -128.681 bonds (distance) P-C4' energy: -126.604 flat angles C4'-P-C4' energy: -148.991 flat angles P-C4'-P energy: -99.914 tors. eta vs tors. theta energy: -201.285 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2165.145697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.145697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.408247 (E_RNA) where: Base-Base interactions energy: -1529.031 where: short stacking energy: -630.993 Base-Backbone interact. energy: 0.458 local terms energy: -637.835589 where: bonds (distance) C4'-P energy: -109.505 bonds (distance) P-C4' energy: -108.252 flat angles C4'-P-C4' energy: -141.350 flat angles P-C4'-P energy: -85.404 tors. eta vs tors. theta energy: -193.324 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2100.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.728367 (E_RNA) where: Base-Base interactions energy: -1459.308 where: short stacking energy: -612.982 Base-Backbone interact. energy: -3.102 local terms energy: -639.318303 where: bonds (distance) C4'-P energy: -108.444 bonds (distance) P-C4' energy: -109.188 flat angles C4'-P-C4' energy: -147.772 flat angles P-C4'-P energy: -80.928 tors. eta vs tors. theta energy: -192.987 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1983.775039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.775039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.895028 (E_RNA) where: Base-Base interactions energy: -1366.280 where: short stacking energy: -601.874 Base-Backbone interact. energy: 0.388 local terms energy: -620.003139 where: bonds (distance) C4'-P energy: -88.172 bonds (distance) P-C4' energy: -98.447 flat angles C4'-P-C4' energy: -143.425 flat angles P-C4'-P energy: -104.479 tors. eta vs tors. theta energy: -185.481 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1907.368428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.125357 (E_RNA) where: Base-Base interactions energy: -1303.957 where: short stacking energy: -549.273 Base-Backbone interact. energy: -5.007 local terms energy: -600.161655 where: bonds (distance) C4'-P energy: -105.298 bonds (distance) P-C4' energy: -105.758 flat angles C4'-P-C4' energy: -135.601 flat angles P-C4'-P energy: -92.605 tors. eta vs tors. theta energy: -160.900 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1890.416626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.416626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.632619 (E_RNA) where: Base-Base interactions energy: -1298.766 where: short stacking energy: -527.845 Base-Backbone interact. energy: -1.528 local terms energy: -593.338090 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -107.454 flat angles C4'-P-C4' energy: -123.850 flat angles P-C4'-P energy: -81.784 tors. eta vs tors. theta energy: -161.906 Dist. restrs. and SS energy: 3.216 (S_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: 237 Temperature: 1.250000 Total energy: -1757.739236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.739236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.761851 (E_RNA) where: Base-Base interactions energy: -1259.354 where: short stacking energy: -506.749 Base-Backbone interact. energy: -3.210 local terms energy: -498.198182 where: bonds (distance) C4'-P energy: -94.526 bonds (distance) P-C4' energy: -73.747 flat angles C4'-P-C4' energy: -107.265 flat angles P-C4'-P energy: -66.855 tors. eta vs tors. theta energy: -155.806 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1729.817585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.817585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.478123 (E_RNA) where: Base-Base interactions energy: -1203.812 where: short stacking energy: -489.890 Base-Backbone interact. energy: -1.025 local terms energy: -527.641192 where: bonds (distance) C4'-P energy: -111.973 bonds (distance) P-C4' energy: -82.891 flat angles C4'-P-C4' energy: -123.276 flat angles P-C4'-P energy: -67.944 tors. eta vs tors. theta energy: -141.558 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1689.638149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.638149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.041947 (E_RNA) where: Base-Base interactions energy: -1195.029 where: short stacking energy: -497.129 Base-Backbone interact. energy: -3.410 local terms energy: -496.602664 where: bonds (distance) C4'-P energy: -92.302 bonds (distance) P-C4' energy: -80.055 flat angles C4'-P-C4' energy: -117.369 flat angles P-C4'-P energy: -72.996 tors. eta vs tors. theta energy: -133.881 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2301.641430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.641430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.445243 (E_RNA) where: Base-Base interactions energy: -1618.801 where: short stacking energy: -654.461 Base-Backbone interact. energy: -4.046 local terms energy: -680.598415 where: bonds (distance) C4'-P energy: -125.422 bonds (distance) P-C4' energy: -121.243 flat angles C4'-P-C4' energy: -140.141 flat angles P-C4'-P energy: -100.150 tors. eta vs tors. theta energy: -193.642 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2243.993462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.993462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.892033 (E_RNA) where: Base-Base interactions energy: -1544.343 where: short stacking energy: -647.505 Base-Backbone interact. energy: -3.609 local terms energy: -697.939418 where: bonds (distance) C4'-P energy: -116.922 bonds (distance) P-C4' energy: -134.989 flat angles C4'-P-C4' energy: -141.403 flat angles P-C4'-P energy: -104.114 tors. eta vs tors. theta energy: -200.511 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2172.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.173470 (E_RNA) where: Base-Base interactions energy: -1523.949 where: short stacking energy: -636.097 Base-Backbone interact. energy: -3.122 local terms energy: -646.102388 where: bonds (distance) C4'-P energy: -120.315 bonds (distance) P-C4' energy: -108.886 flat angles C4'-P-C4' energy: -139.740 flat angles P-C4'-P energy: -91.852 tors. eta vs tors. theta energy: -185.309 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2065.341306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.341306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.230427 (E_RNA) where: Base-Base interactions energy: -1432.764 where: short stacking energy: -614.354 Base-Backbone interact. energy: -3.475 local terms energy: -630.991942 where: bonds (distance) C4'-P energy: -110.412 bonds (distance) P-C4' energy: -100.216 flat angles C4'-P-C4' energy: -146.182 flat angles P-C4'-P energy: -95.473 tors. eta vs tors. theta energy: -178.709 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2002.901673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.901673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.330469 (E_RNA) where: Base-Base interactions energy: -1358.513 where: short stacking energy: -599.001 Base-Backbone interact. energy: -2.038 local terms energy: -644.779398 where: bonds (distance) C4'-P energy: -110.663 bonds (distance) P-C4' energy: -126.460 flat angles C4'-P-C4' energy: -137.987 flat angles P-C4'-P energy: -89.967 tors. eta vs tors. theta energy: -179.703 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1890.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.087355 (E_RNA) where: Base-Base interactions energy: -1304.121 where: short stacking energy: -534.910 Base-Backbone interact. energy: -0.972 local terms energy: -586.993983 where: bonds (distance) C4'-P energy: -109.932 bonds (distance) P-C4' energy: -96.992 flat angles C4'-P-C4' energy: -129.542 flat angles P-C4'-P energy: -83.102 tors. eta vs tors. theta energy: -167.427 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1889.787893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.787893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.890148 (E_RNA) where: Base-Base interactions energy: -1281.392 where: short stacking energy: -543.855 Base-Backbone interact. energy: 0.737 local terms energy: -611.235345 where: bonds (distance) C4'-P energy: -116.665 bonds (distance) P-C4' energy: -101.553 flat angles C4'-P-C4' energy: -129.442 flat angles P-C4'-P energy: -93.698 tors. eta vs tors. theta energy: -169.877 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1780.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.535091 (E_RNA) where: Base-Base interactions energy: -1254.899 where: short stacking energy: -533.027 Base-Backbone interact. energy: 0.346 local terms energy: -527.982659 where: bonds (distance) C4'-P energy: -91.594 bonds (distance) P-C4' energy: -97.270 flat angles C4'-P-C4' energy: -114.534 flat angles P-C4'-P energy: -77.265 tors. eta vs tors. theta energy: -147.319 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1730.820198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.820198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.249345 (E_RNA) where: Base-Base interactions energy: -1216.544 where: short stacking energy: -503.298 Base-Backbone interact. energy: 0.580 local terms energy: -517.285427 where: bonds (distance) C4'-P energy: -105.951 bonds (distance) P-C4' energy: -82.447 flat angles C4'-P-C4' energy: -114.762 flat angles P-C4'-P energy: -71.022 tors. eta vs tors. theta energy: -143.104 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1717.460399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.460399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.418901 (E_RNA) where: Base-Base interactions energy: -1175.750 where: short stacking energy: -494.263 Base-Backbone interact. energy: -1.847 local terms energy: -542.821245 where: bonds (distance) C4'-P energy: -109.898 bonds (distance) P-C4' energy: -98.366 flat angles C4'-P-C4' energy: -125.205 flat angles P-C4'-P energy: -65.312 tors. eta vs tors. theta energy: -144.040 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2342.318567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.318567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.828607 (E_RNA) where: Base-Base interactions energy: -1660.202 where: short stacking energy: -667.260 Base-Backbone interact. energy: -2.870 local terms energy: -680.756835 where: bonds (distance) C4'-P energy: -124.444 bonds (distance) P-C4' energy: -125.936 flat angles C4'-P-C4' energy: -137.435 flat angles P-C4'-P energy: -98.707 tors. eta vs tors. theta energy: -194.236 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2249.565239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.565239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.147686 (E_RNA) where: Base-Base interactions energy: -1570.395 where: short stacking energy: -660.876 Base-Backbone interact. energy: -3.458 local terms energy: -677.294239 where: bonds (distance) C4'-P energy: -124.700 bonds (distance) P-C4' energy: -115.560 flat angles C4'-P-C4' energy: -150.372 flat angles P-C4'-P energy: -84.879 tors. eta vs tors. theta energy: -201.783 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2176.602321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.602321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.365959 (E_RNA) where: Base-Base interactions energy: -1509.440 where: short stacking energy: -629.821 Base-Backbone interact. energy: -3.777 local terms energy: -665.148691 where: bonds (distance) C4'-P energy: -115.514 bonds (distance) P-C4' energy: -124.586 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -91.098 tors. eta vs tors. theta energy: -191.380 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2034.340803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.340803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.940332 (E_RNA) where: Base-Base interactions energy: -1403.560 where: short stacking energy: -605.835 Base-Backbone interact. energy: -1.178 local terms energy: -631.202525 where: bonds (distance) C4'-P energy: -117.358 bonds (distance) P-C4' energy: -120.943 flat angles C4'-P-C4' energy: -136.103 flat angles P-C4'-P energy: -79.392 tors. eta vs tors. theta energy: -177.408 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2028.168237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.168237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.292904 (E_RNA) where: Base-Base interactions energy: -1398.154 where: short stacking energy: -593.503 Base-Backbone interact. energy: -0.507 local terms energy: -631.631320 where: bonds (distance) C4'-P energy: -118.958 bonds (distance) P-C4' energy: -115.287 flat angles C4'-P-C4' energy: -133.360 flat angles P-C4'-P energy: -93.579 tors. eta vs tors. theta energy: -170.447 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1913.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.655253 (E_RNA) where: Base-Base interactions energy: -1329.588 where: short stacking energy: -543.678 Base-Backbone interact. energy: 3.529 local terms energy: -589.595314 where: bonds (distance) C4'-P energy: -107.222 bonds (distance) P-C4' energy: -110.156 flat angles C4'-P-C4' energy: -127.457 flat angles P-C4'-P energy: -85.736 tors. eta vs tors. theta energy: -159.025 Dist. restrs. and SS energy: 1.673 (S_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: 239 Temperature: 1.200000 Total energy: -1956.567703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.567703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.935119 (E_RNA) where: Base-Base interactions energy: -1345.835 where: short stacking energy: -569.196 Base-Backbone interact. energy: 2.763 local terms energy: -615.862758 where: bonds (distance) C4'-P energy: -104.619 bonds (distance) P-C4' energy: -114.818 flat angles C4'-P-C4' energy: -129.751 flat angles P-C4'-P energy: -87.305 tors. eta vs tors. theta energy: -179.370 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1784.068211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.068211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.182508 (E_RNA) where: Base-Base interactions energy: -1254.163 where: short stacking energy: -534.040 Base-Backbone interact. energy: -1.362 local terms energy: -530.656801 where: bonds (distance) C4'-P energy: -93.255 bonds (distance) P-C4' energy: -97.423 flat angles C4'-P-C4' energy: -116.073 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -141.625 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1747.853608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.853608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.858006 (E_RNA) where: Base-Base interactions energy: -1208.405 where: short stacking energy: -498.981 Base-Backbone interact. energy: 4.037 local terms energy: -546.489869 where: bonds (distance) C4'-P energy: -101.716 bonds (distance) P-C4' energy: -107.791 flat angles C4'-P-C4' energy: -139.889 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -127.637 Dist. restrs. and SS energy: 3.004 (S_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: 239 Temperature: 1.350000 Total energy: -1704.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.385558 (E_RNA) where: Base-Base interactions energy: -1174.195 where: short stacking energy: -469.753 Base-Backbone interact. energy: -1.034 local terms energy: -532.156543 where: bonds (distance) C4'-P energy: -84.022 bonds (distance) P-C4' energy: -118.489 flat angles C4'-P-C4' energy: -116.217 flat angles P-C4'-P energy: -76.605 tors. eta vs tors. theta energy: -136.824 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2341.575558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.575558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.062430 (E_RNA) where: Base-Base interactions energy: -1654.734 where: short stacking energy: -665.668 Base-Backbone interact. energy: -2.618 local terms energy: -685.710715 where: bonds (distance) C4'-P energy: -112.960 bonds (distance) P-C4' energy: -127.084 flat angles C4'-P-C4' energy: -150.422 flat angles P-C4'-P energy: -98.195 tors. eta vs tors. theta energy: -197.049 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2250.099929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.099929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.717634 (E_RNA) where: Base-Base interactions energy: -1559.581 where: short stacking energy: -640.682 Base-Backbone interact. energy: -4.409 local terms energy: -687.728372 where: bonds (distance) C4'-P energy: -124.895 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -140.049 flat angles P-C4'-P energy: -94.313 tors. eta vs tors. theta energy: -195.305 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2179.662709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.662709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.627922 (E_RNA) where: Base-Base interactions energy: -1527.911 where: short stacking energy: -650.502 Base-Backbone interact. energy: -1.414 local terms energy: -652.302563 where: bonds (distance) C4'-P energy: -104.655 bonds (distance) P-C4' energy: -111.284 flat angles C4'-P-C4' energy: -137.069 flat angles P-C4'-P energy: -103.323 tors. eta vs tors. theta energy: -195.971 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2069.573713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.573713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.406112 (E_RNA) where: Base-Base interactions energy: -1430.051 where: short stacking energy: -602.134 Base-Backbone interact. energy: -3.141 local terms energy: -640.213887 where: bonds (distance) C4'-P energy: -114.788 bonds (distance) P-C4' energy: -112.155 flat angles C4'-P-C4' energy: -140.663 flat angles P-C4'-P energy: -86.867 tors. eta vs tors. theta energy: -185.741 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2046.264171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.264171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.463202 (E_RNA) where: Base-Base interactions energy: -1407.784 where: short stacking energy: -573.402 Base-Backbone interact. energy: -2.293 local terms energy: -638.386029 where: bonds (distance) C4'-P energy: -116.939 bonds (distance) P-C4' energy: -122.419 flat angles C4'-P-C4' energy: -132.831 flat angles P-C4'-P energy: -87.273 tors. eta vs tors. theta energy: -178.924 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1931.149636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.149636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.805086 (E_RNA) where: Base-Base interactions energy: -1331.728 where: short stacking energy: -578.089 Base-Backbone interact. energy: -1.621 local terms energy: -599.456322 where: bonds (distance) C4'-P energy: -97.522 bonds (distance) P-C4' energy: -122.705 flat angles C4'-P-C4' energy: -128.862 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -169.780 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1859.056210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.056210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.338547 (E_RNA) where: Base-Base interactions energy: -1279.028 where: short stacking energy: -528.668 Base-Backbone interact. energy: -1.776 local terms energy: -580.534083 where: bonds (distance) C4'-P energy: -109.055 bonds (distance) P-C4' energy: -116.864 flat angles C4'-P-C4' energy: -125.993 flat angles P-C4'-P energy: -80.874 tors. eta vs tors. theta energy: -147.747 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1804.900748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.900748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.834541 (E_RNA) where: Base-Base interactions energy: -1245.562 where: short stacking energy: -536.159 Base-Backbone interact. energy: 1.330 local terms energy: -563.602431 where: bonds (distance) C4'-P energy: -88.846 bonds (distance) P-C4' energy: -110.096 flat angles C4'-P-C4' energy: -125.493 flat angles P-C4'-P energy: -84.915 tors. eta vs tors. theta energy: -154.253 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1756.993861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.993861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.697806 (E_RNA) where: Base-Base interactions energy: -1218.660 where: short stacking energy: -508.457 Base-Backbone interact. energy: -2.338 local terms energy: -538.699403 where: bonds (distance) C4'-P energy: -87.935 bonds (distance) P-C4' energy: -104.971 flat angles C4'-P-C4' energy: -112.099 flat angles P-C4'-P energy: -85.055 tors. eta vs tors. theta energy: -148.639 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1683.971394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.971394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.256962 (E_RNA) where: Base-Base interactions energy: -1198.462 where: short stacking energy: -492.308 Base-Backbone interact. energy: 4.037 local terms energy: -492.832175 where: bonds (distance) C4'-P energy: -103.142 bonds (distance) P-C4' energy: -97.542 flat angles C4'-P-C4' energy: -101.582 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -128.862 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2364.995454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.995454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.575310 (E_RNA) where: Base-Base interactions energy: -1657.373 where: short stacking energy: -684.780 Base-Backbone interact. energy: -3.908 local terms energy: -705.294245 where: bonds (distance) C4'-P energy: -120.013 bonds (distance) P-C4' energy: -135.908 flat angles C4'-P-C4' energy: -146.828 flat angles P-C4'-P energy: -95.085 tors. eta vs tors. theta energy: -207.460 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2252.937613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.977659 (E_RNA) where: Base-Base interactions energy: -1581.241 where: short stacking energy: -669.291 Base-Backbone interact. energy: -4.676 local terms energy: -670.060415 where: bonds (distance) C4'-P energy: -106.978 bonds (distance) P-C4' energy: -125.847 flat angles C4'-P-C4' energy: -140.574 flat angles P-C4'-P energy: -102.087 tors. eta vs tors. theta energy: -194.575 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: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2174.205999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.205999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.114909 (E_RNA) where: Base-Base interactions energy: -1500.196 where: short stacking energy: -632.656 Base-Backbone interact. energy: 2.548 local terms energy: -679.467561 where: bonds (distance) C4'-P energy: -132.726 bonds (distance) P-C4' energy: -129.260 flat angles C4'-P-C4' energy: -142.477 flat angles P-C4'-P energy: -88.198 tors. eta vs tors. theta energy: -186.807 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2052.943305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.278396 (E_RNA) where: Base-Base interactions energy: -1394.934 where: short stacking energy: -598.320 Base-Backbone interact. energy: 2.349 local terms energy: -662.692966 where: bonds (distance) C4'-P energy: -121.768 bonds (distance) P-C4' energy: -125.429 flat angles C4'-P-C4' energy: -141.303 flat angles P-C4'-P energy: -94.980 tors. eta vs tors. theta energy: -179.212 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2008.850410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.850410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.902369 (E_RNA) where: Base-Base interactions energy: -1400.990 where: short stacking energy: -579.331 Base-Backbone interact. energy: -2.542 local terms energy: -611.370443 where: bonds (distance) C4'-P energy: -105.121 bonds (distance) P-C4' energy: -101.285 flat angles C4'-P-C4' energy: -135.808 flat angles P-C4'-P energy: -86.063 tors. eta vs tors. theta energy: -183.095 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1934.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.224082 (E_RNA) where: Base-Base interactions energy: -1352.846 where: short stacking energy: -589.369 Base-Backbone interact. energy: -1.604 local terms energy: -582.774310 where: bonds (distance) C4'-P energy: -103.902 bonds (distance) P-C4' energy: -100.020 flat angles C4'-P-C4' energy: -122.629 flat angles P-C4'-P energy: -84.652 tors. eta vs tors. theta energy: -171.572 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1884.698317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.698317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.961607 (E_RNA) where: Base-Base interactions energy: -1311.479 where: short stacking energy: -551.621 Base-Backbone interact. energy: 0.452 local terms energy: -575.935197 where: bonds (distance) C4'-P energy: -99.744 bonds (distance) P-C4' energy: -95.584 flat angles C4'-P-C4' energy: -137.042 flat angles P-C4'-P energy: -72.574 tors. eta vs tors. theta energy: -170.991 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1796.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.263466 (E_RNA) where: Base-Base interactions energy: -1267.870 where: short stacking energy: -527.410 Base-Backbone interact. energy: -3.152 local terms energy: -528.241662 where: bonds (distance) C4'-P energy: -101.862 bonds (distance) P-C4' energy: -105.584 flat angles C4'-P-C4' energy: -101.469 flat angles P-C4'-P energy: -67.877 tors. eta vs tors. theta energy: -151.450 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1730.675665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.675665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.013940 (E_RNA) where: Base-Base interactions energy: -1193.905 where: short stacking energy: -493.639 Base-Backbone interact. energy: -4.959 local terms energy: -535.150061 where: bonds (distance) C4'-P energy: -102.382 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -115.762 flat angles P-C4'-P energy: -72.772 tors. eta vs tors. theta energy: -147.994 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1631.920817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.920817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.316465 (E_RNA) where: Base-Base interactions energy: -1135.725 where: short stacking energy: -467.370 Base-Backbone interact. energy: 0.138 local terms energy: -500.729530 where: bonds (distance) C4'-P energy: -94.715 bonds (distance) P-C4' energy: -90.946 flat angles C4'-P-C4' energy: -116.490 flat angles P-C4'-P energy: -62.834 tors. eta vs tors. theta energy: -135.744 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2324.173050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.173050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.223877 (E_RNA) where: Base-Base interactions energy: -1607.090 where: short stacking energy: -669.511 Base-Backbone interact. energy: -0.009 local terms energy: -718.124448 where: bonds (distance) C4'-P energy: -132.831 bonds (distance) P-C4' energy: -130.791 flat angles C4'-P-C4' energy: -141.692 flat angles P-C4'-P energy: -111.115 tors. eta vs tors. theta energy: -201.695 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2241.499830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.499830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.953053 (E_RNA) where: Base-Base interactions energy: -1570.722 where: short stacking energy: -660.458 Base-Backbone interact. energy: -2.714 local terms energy: -669.517116 where: bonds (distance) C4'-P energy: -124.150 bonds (distance) P-C4' energy: -122.900 flat angles C4'-P-C4' energy: -139.351 flat angles P-C4'-P energy: -88.473 tors. eta vs tors. theta energy: -194.642 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2169.070663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.070663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.329801 (E_RNA) where: Base-Base interactions energy: -1488.011 where: short stacking energy: -634.179 Base-Backbone interact. energy: -4.032 local terms energy: -679.286656 where: bonds (distance) C4'-P energy: -111.341 bonds (distance) P-C4' energy: -136.551 flat angles C4'-P-C4' energy: -141.007 flat angles P-C4'-P energy: -98.332 tors. eta vs tors. theta energy: -192.056 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2101.000831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.000831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.444555 (E_RNA) where: Base-Base interactions energy: -1456.183 where: short stacking energy: -594.295 Base-Backbone interact. energy: -0.243 local terms energy: -647.019264 where: bonds (distance) C4'-P energy: -98.131 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -136.920 flat angles P-C4'-P energy: -99.024 tors. eta vs tors. theta energy: -190.381 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1992.724628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.724628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.028498 (E_RNA) where: Base-Base interactions energy: -1366.584 where: short stacking energy: -584.551 Base-Backbone interact. energy: -4.161 local terms energy: -624.283659 where: bonds (distance) C4'-P energy: -113.946 bonds (distance) P-C4' energy: -123.692 flat angles C4'-P-C4' energy: -129.731 flat angles P-C4'-P energy: -86.047 tors. eta vs tors. theta energy: -170.867 Dist. restrs. and SS energy: 2.304 (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: 242 Temperature: 1.150000 Total energy: -1963.842555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.842555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.855248 (E_RNA) where: Base-Base interactions energy: -1377.155 where: short stacking energy: -562.163 Base-Backbone interact. energy: -4.498 local terms energy: -585.201961 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -91.621 flat angles C4'-P-C4' energy: -120.147 flat angles P-C4'-P energy: -86.833 tors. eta vs tors. theta energy: -163.900 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1898.207275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.207275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.225188 (E_RNA) where: Base-Base interactions energy: -1322.506 where: short stacking energy: -528.023 Base-Backbone interact. energy: 0.144 local terms energy: -577.863510 where: bonds (distance) C4'-P energy: -109.453 bonds (distance) P-C4' energy: -94.827 flat angles C4'-P-C4' energy: -127.259 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -168.276 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1809.906700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.906700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.190066 (E_RNA) where: Base-Base interactions energy: -1240.780 where: short stacking energy: -527.106 Base-Backbone interact. energy: 0.141 local terms energy: -571.550929 where: bonds (distance) C4'-P energy: -111.093 bonds (distance) P-C4' energy: -119.776 flat angles C4'-P-C4' energy: -130.314 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -157.083 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1686.451309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.451309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.418572 (E_RNA) where: Base-Base interactions energy: -1193.333 where: short stacking energy: -496.043 Base-Backbone interact. energy: -4.349 local terms energy: -491.736056 where: bonds (distance) C4'-P energy: -89.465 bonds (distance) P-C4' energy: -86.779 flat angles C4'-P-C4' energy: -122.543 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -127.993 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1638.293237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.293237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.924890 (E_RNA) where: Base-Base interactions energy: -1143.538 where: short stacking energy: -464.819 Base-Backbone interact. energy: -3.664 local terms energy: -495.722846 where: bonds (distance) C4'-P energy: -85.843 bonds (distance) P-C4' energy: -97.814 flat angles C4'-P-C4' energy: -108.989 flat angles P-C4'-P energy: -68.623 tors. eta vs tors. theta energy: -134.454 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2316.750104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.750104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.114121 (E_RNA) where: Base-Base interactions energy: -1618.518 where: short stacking energy: -672.860 Base-Backbone interact. energy: -4.926 local terms energy: -694.670193 where: bonds (distance) C4'-P energy: -126.120 bonds (distance) P-C4' energy: -123.923 flat angles C4'-P-C4' energy: -142.962 flat angles P-C4'-P energy: -97.815 tors. eta vs tors. theta energy: -203.851 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2211.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.220640 (E_RNA) where: Base-Base interactions energy: -1541.056 where: short stacking energy: -651.869 Base-Backbone interact. energy: -4.508 local terms energy: -667.657003 where: bonds (distance) C4'-P energy: -129.507 bonds (distance) P-C4' energy: -124.462 flat angles C4'-P-C4' energy: -131.458 flat angles P-C4'-P energy: -95.033 tors. eta vs tors. theta energy: -187.198 Dist. restrs. and SS energy: 1.336 (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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2155.782476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.782476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.774815 (E_RNA) where: Base-Base interactions energy: -1477.785 where: short stacking energy: -633.575 Base-Backbone interact. energy: -3.409 local terms energy: -677.580748 where: bonds (distance) C4'-P energy: -123.782 bonds (distance) P-C4' energy: -130.401 flat angles C4'-P-C4' energy: -141.057 flat angles P-C4'-P energy: -90.662 tors. eta vs tors. theta energy: -191.679 Dist. restrs. and SS energy: 2.992 (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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2084.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.923189 (E_RNA) where: Base-Base interactions energy: -1454.764 where: short stacking energy: -593.801 Base-Backbone interact. energy: 0.595 local terms energy: -631.754137 where: bonds (distance) C4'-P energy: -109.943 bonds (distance) P-C4' energy: -111.434 flat angles C4'-P-C4' energy: -135.033 flat angles P-C4'-P energy: -91.382 tors. eta vs tors. theta energy: -183.962 Dist. restrs. and SS energy: 1.273 (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: 243 Temperature: 1.100000 Total energy: -1965.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.476970 (E_RNA) where: Base-Base interactions energy: -1357.346 where: short stacking energy: -567.191 Base-Backbone interact. energy: -2.080 local terms energy: -608.050291 where: bonds (distance) C4'-P energy: -112.731 bonds (distance) P-C4' energy: -104.041 flat angles C4'-P-C4' energy: -140.120 flat angles P-C4'-P energy: -78.248 tors. eta vs tors. theta energy: -172.909 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1961.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.601682 (E_RNA) where: Base-Base interactions energy: -1379.553 where: short stacking energy: -577.866 Base-Backbone interact. energy: -0.630 local terms energy: -583.419090 where: bonds (distance) C4'-P energy: -98.835 bonds (distance) P-C4' energy: -86.674 flat angles C4'-P-C4' energy: -127.343 flat angles P-C4'-P energy: -91.961 tors. eta vs tors. theta energy: -178.606 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1894.159820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.159820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.689899 (E_RNA) where: Base-Base interactions energy: -1311.703 where: short stacking energy: -559.868 Base-Backbone interact. energy: 0.465 local terms energy: -585.451325 where: bonds (distance) C4'-P energy: -97.937 bonds (distance) P-C4' energy: -114.974 flat angles C4'-P-C4' energy: -108.438 flat angles P-C4'-P energy: -95.773 tors. eta vs tors. theta energy: -168.330 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1783.218693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.218693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.398305 (E_RNA) where: Base-Base interactions energy: -1233.574 where: short stacking energy: -501.951 Base-Backbone interact. energy: -3.910 local terms energy: -548.914499 where: bonds (distance) C4'-P energy: -92.197 bonds (distance) P-C4' energy: -120.602 flat angles C4'-P-C4' energy: -117.429 flat angles P-C4'-P energy: -70.314 tors. eta vs tors. theta energy: -148.373 Dist. restrs. and SS energy: 3.180 (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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1698.759505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.759505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.058946 (E_RNA) where: Base-Base interactions energy: -1181.059 where: short stacking energy: -493.685 Base-Backbone interact. energy: -2.086 local terms energy: -521.914105 where: bonds (distance) C4'-P energy: -103.316 bonds (distance) P-C4' energy: -100.645 flat angles C4'-P-C4' energy: -126.372 flat angles P-C4'-P energy: -63.513 tors. eta vs tors. theta energy: -128.067 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1640.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.298435 (E_RNA) where: Base-Base interactions energy: -1124.271 where: short stacking energy: -448.957 Base-Backbone interact. energy: -1.540 local terms energy: -521.487361 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -106.132 flat angles C4'-P-C4' energy: -120.965 flat angles P-C4'-P energy: -71.567 tors. eta vs tors. theta energy: -124.937 Dist. restrs. and SS energy: 6.352 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2321.449628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.449628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.794204 (E_RNA) where: Base-Base interactions energy: -1620.452 where: short stacking energy: -681.445 Base-Backbone interact. energy: -6.368 local terms energy: -695.973696 where: bonds (distance) C4'-P energy: -126.099 bonds (distance) P-C4' energy: -130.985 flat angles C4'-P-C4' energy: -143.418 flat angles P-C4'-P energy: -82.819 tors. eta vs tors. theta energy: -212.652 Dist. restrs. and SS energy: 1.345 (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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2271.578821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.578821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.523822 (E_RNA) where: Base-Base interactions energy: -1591.851 where: short stacking energy: -672.819 Base-Backbone interact. energy: -0.967 local terms energy: -681.705695 where: bonds (distance) C4'-P energy: -117.426 bonds (distance) P-C4' energy: -122.957 flat angles C4'-P-C4' energy: -148.637 flat angles P-C4'-P energy: -90.165 tors. eta vs tors. theta energy: -202.520 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2158.410243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.410243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.627195 (E_RNA) where: Base-Base interactions energy: -1493.683 where: short stacking energy: -649.744 Base-Backbone interact. energy: -3.538 local terms energy: -663.406665 where: bonds (distance) C4'-P energy: -115.546 bonds (distance) P-C4' energy: -123.041 flat angles C4'-P-C4' energy: -145.243 flat angles P-C4'-P energy: -78.915 tors. eta vs tors. theta energy: -200.662 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2089.322368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.322368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.873833 (E_RNA) where: Base-Base interactions energy: -1436.080 where: short stacking energy: -597.005 Base-Backbone interact. energy: -1.112 local terms energy: -653.682148 where: bonds (distance) C4'-P energy: -120.445 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -134.518 flat angles P-C4'-P energy: -94.812 tors. eta vs tors. theta energy: -182.212 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2026.221845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.221845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.354098 (E_RNA) where: Base-Base interactions energy: -1401.677 where: short stacking energy: -585.503 Base-Backbone interact. energy: 4.247 local terms energy: -631.924069 where: bonds (distance) C4'-P energy: -105.878 bonds (distance) P-C4' energy: -127.024 flat angles C4'-P-C4' energy: -138.916 flat angles P-C4'-P energy: -81.408 tors. eta vs tors. theta energy: -178.698 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1978.789515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.789515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.415725 (E_RNA) where: Base-Base interactions energy: -1346.230 where: short stacking energy: -563.721 Base-Backbone interact. energy: -0.370 local terms energy: -633.815019 where: bonds (distance) C4'-P energy: -120.127 bonds (distance) P-C4' energy: -128.509 flat angles C4'-P-C4' energy: -125.157 flat angles P-C4'-P energy: -89.988 tors. eta vs tors. theta energy: -170.034 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1903.933489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.933489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.555316 (E_RNA) where: Base-Base interactions energy: -1333.918 where: short stacking energy: -547.967 Base-Backbone interact. energy: 0.612 local terms energy: -572.248680 where: bonds (distance) C4'-P energy: -102.594 bonds (distance) P-C4' energy: -107.472 flat angles C4'-P-C4' energy: -133.159 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -163.513 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1793.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.655451 (E_RNA) where: Base-Base interactions energy: -1241.546 where: short stacking energy: -540.687 Base-Backbone interact. energy: -2.853 local terms energy: -551.256745 where: bonds (distance) C4'-P energy: -97.748 bonds (distance) P-C4' energy: -87.720 flat angles C4'-P-C4' energy: -123.322 flat angles P-C4'-P energy: -82.088 tors. eta vs tors. theta energy: -160.379 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1725.590128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.590128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.178262 (E_RNA) where: Base-Base interactions energy: -1205.693 where: short stacking energy: -497.484 Base-Backbone interact. energy: 0.364 local terms energy: -523.849710 where: bonds (distance) C4'-P energy: -102.622 bonds (distance) P-C4' energy: -99.166 flat angles C4'-P-C4' energy: -111.133 flat angles P-C4'-P energy: -61.822 tors. eta vs tors. theta energy: -149.106 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1621.720816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.720816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.589595 (E_RNA) where: Base-Base interactions energy: -1153.470 where: short stacking energy: -477.058 Base-Backbone interact. energy: -0.319 local terms energy: -475.800826 where: bonds (distance) C4'-P energy: -74.310 bonds (distance) P-C4' energy: -100.317 flat angles C4'-P-C4' energy: -122.027 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -132.210 Dist. restrs. and SS energy: 7.869 (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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2320.275711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.275711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.126753 (E_RNA) where: Base-Base interactions energy: -1618.898 where: short stacking energy: -682.310 Base-Backbone interact. energy: -5.586 local terms energy: -697.642732 where: bonds (distance) C4'-P energy: -123.217 bonds (distance) P-C4' energy: -127.145 flat angles C4'-P-C4' energy: -153.429 flat angles P-C4'-P energy: -97.981 tors. eta vs tors. theta energy: -195.870 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2242.766501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.766501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.001833 (E_RNA) where: Base-Base interactions energy: -1565.209 where: short stacking energy: -655.372 Base-Backbone interact. energy: -1.175 local terms energy: -677.618128 where: bonds (distance) C4'-P energy: -122.969 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -138.660 flat angles P-C4'-P energy: -98.552 tors. eta vs tors. theta energy: -196.051 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2182.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.575466 (E_RNA) where: Base-Base interactions energy: -1540.408 where: short stacking energy: -650.207 Base-Backbone interact. energy: -2.394 local terms energy: -640.773478 where: bonds (distance) C4'-P energy: -105.757 bonds (distance) P-C4' energy: -109.789 flat angles C4'-P-C4' energy: -130.063 flat angles P-C4'-P energy: -101.995 tors. eta vs tors. theta energy: -193.169 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2106.023845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.023845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.287508 (E_RNA) where: Base-Base interactions energy: -1446.338 where: short stacking energy: -609.238 Base-Backbone interact. energy: -2.252 local terms energy: -658.696814 where: bonds (distance) C4'-P energy: -123.839 bonds (distance) P-C4' energy: -114.988 flat angles C4'-P-C4' energy: -134.031 flat angles P-C4'-P energy: -88.623 tors. eta vs tors. theta energy: -197.216 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2061.302893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.302893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.214919 (E_RNA) where: Base-Base interactions energy: -1427.099 where: short stacking energy: -577.444 Base-Backbone interact. energy: 5.076 local terms energy: -641.192325 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -125.680 flat angles C4'-P-C4' energy: -131.980 flat angles P-C4'-P energy: -85.229 tors. eta vs tors. theta energy: -176.843 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1944.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.709663 (E_RNA) where: Base-Base interactions energy: -1337.838 where: short stacking energy: -566.930 Base-Backbone interact. energy: -0.374 local terms energy: -608.497331 where: bonds (distance) C4'-P energy: -103.614 bonds (distance) P-C4' energy: -114.335 flat angles C4'-P-C4' energy: -133.616 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -174.657 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1892.493209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.493209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.988545 (E_RNA) where: Base-Base interactions energy: -1295.287 where: short stacking energy: -554.192 Base-Backbone interact. energy: -1.740 local terms energy: -597.961145 where: bonds (distance) C4'-P energy: -96.372 bonds (distance) P-C4' energy: -98.395 flat angles C4'-P-C4' energy: -136.546 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -173.941 Dist. restrs. and SS energy: 2.495 (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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1773.846432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.846432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.033358 (E_RNA) where: Base-Base interactions energy: -1225.519 where: short stacking energy: -518.187 Base-Backbone interact. energy: -2.456 local terms energy: -549.058339 where: bonds (distance) C4'-P energy: -99.481 bonds (distance) P-C4' energy: -117.244 flat angles C4'-P-C4' energy: -114.737 flat angles P-C4'-P energy: -68.510 tors. eta vs tors. theta energy: -149.085 Dist. restrs. and SS energy: 3.187 (S_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: 245 Temperature: 1.300000 Total energy: -1743.772843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.772843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.252844 (E_RNA) where: Base-Base interactions energy: -1226.867 where: short stacking energy: -497.874 Base-Backbone interact. energy: -0.281 local terms energy: -521.104786 where: bonds (distance) C4'-P energy: -88.922 bonds (distance) P-C4' energy: -85.235 flat angles C4'-P-C4' energy: -116.597 flat angles P-C4'-P energy: -88.576 tors. eta vs tors. theta energy: -141.774 Dist. restrs. and SS energy: 4.480 (S_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: 245 Temperature: 1.350000 Total energy: -1647.184298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.234894 (E_RNA) where: Base-Base interactions energy: -1143.831 where: short stacking energy: -467.700 Base-Backbone interact. energy: -1.885 local terms energy: -503.518681 where: bonds (distance) C4'-P energy: -88.479 bonds (distance) P-C4' energy: -90.035 flat angles C4'-P-C4' energy: -118.539 flat angles P-C4'-P energy: -85.060 tors. eta vs tors. theta energy: -121.406 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: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2350.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.142267 (E_RNA) where: Base-Base interactions energy: -1648.429 where: short stacking energy: -663.640 Base-Backbone interact. energy: -2.352 local terms energy: -701.361352 where: bonds (distance) C4'-P energy: -119.942 bonds (distance) P-C4' energy: -130.234 flat angles C4'-P-C4' energy: -144.944 flat angles P-C4'-P energy: -105.919 tors. eta vs tors. theta energy: -200.322 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2218.128424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.128424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.754966 (E_RNA) where: Base-Base interactions energy: -1527.496 where: short stacking energy: -647.319 Base-Backbone interact. energy: -3.666 local terms energy: -688.592821 where: bonds (distance) C4'-P energy: -125.140 bonds (distance) P-C4' energy: -120.660 flat angles C4'-P-C4' energy: -154.955 flat angles P-C4'-P energy: -96.232 tors. eta vs tors. theta energy: -191.607 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2165.603819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.603819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.776733 (E_RNA) where: Base-Base interactions energy: -1491.825 where: short stacking energy: -636.555 Base-Backbone interact. energy: -1.830 local terms energy: -674.122109 where: bonds (distance) C4'-P energy: -124.167 bonds (distance) P-C4' energy: -130.640 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -195.596 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2074.261949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.261949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.450604 (E_RNA) where: Base-Base interactions energy: -1448.615 where: short stacking energy: -601.842 Base-Backbone interact. energy: -1.461 local terms energy: -626.374142 where: bonds (distance) C4'-P energy: -118.632 bonds (distance) P-C4' energy: -101.221 flat angles C4'-P-C4' energy: -138.226 flat angles P-C4'-P energy: -85.956 tors. eta vs tors. theta energy: -182.338 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2027.334821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.334821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.180955 (E_RNA) where: Base-Base interactions energy: -1388.217 where: short stacking energy: -588.995 Base-Backbone interact. energy: -1.012 local terms energy: -639.951812 where: bonds (distance) C4'-P energy: -100.380 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -138.465 flat angles P-C4'-P energy: -95.974 tors. eta vs tors. theta energy: -183.063 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1900.012507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.012507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.639863 (E_RNA) where: Base-Base interactions energy: -1310.429 where: short stacking energy: -538.744 Base-Backbone interact. energy: -5.229 local terms energy: -585.982365 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -105.305 flat angles C4'-P-C4' energy: -129.068 flat angles P-C4'-P energy: -91.146 tors. eta vs tors. theta energy: -154.045 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1884.703754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.506472 (E_RNA) where: Base-Base interactions energy: -1288.564 where: short stacking energy: -541.447 Base-Backbone interact. energy: 1.412 local terms energy: -599.354042 where: bonds (distance) C4'-P energy: -115.577 bonds (distance) P-C4' energy: -121.729 flat angles C4'-P-C4' energy: -119.497 flat angles P-C4'-P energy: -84.338 tors. eta vs tors. theta energy: -158.213 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1779.360486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.360486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.795364 (E_RNA) where: Base-Base interactions energy: -1233.804 where: short stacking energy: -522.286 Base-Backbone interact. energy: 0.296 local terms energy: -549.287451 where: bonds (distance) C4'-P energy: -98.502 bonds (distance) P-C4' energy: -102.982 flat angles C4'-P-C4' energy: -129.319 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -144.073 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1721.534200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.534200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.820655 (E_RNA) where: Base-Base interactions energy: -1195.720 where: short stacking energy: -489.306 Base-Backbone interact. energy: 0.545 local terms energy: -528.644820 where: bonds (distance) C4'-P energy: -90.842 bonds (distance) P-C4' energy: -107.238 flat angles C4'-P-C4' energy: -120.405 flat angles P-C4'-P energy: -87.445 tors. eta vs tors. theta energy: -122.714 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1678.566336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.566336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.408248 (E_RNA) where: Base-Base interactions energy: -1166.052 where: short stacking energy: -480.520 Base-Backbone interact. energy: -0.656 local terms energy: -516.699813 where: bonds (distance) C4'-P energy: -97.201 bonds (distance) P-C4' energy: -107.812 flat angles C4'-P-C4' energy: -110.498 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -139.424 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2321.918900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.918900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.662522 (E_RNA) where: Base-Base interactions energy: -1623.159 where: short stacking energy: -654.082 Base-Backbone interact. energy: -2.777 local terms energy: -698.726583 where: bonds (distance) C4'-P energy: -123.833 bonds (distance) P-C4' energy: -137.334 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -98.348 tors. eta vs tors. theta energy: -204.720 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2215.315072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.315072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.507571 (E_RNA) where: Base-Base interactions energy: -1536.518 where: short stacking energy: -640.639 Base-Backbone interact. energy: -3.981 local terms energy: -676.008686 where: bonds (distance) C4'-P energy: -116.689 bonds (distance) P-C4' energy: -136.313 flat angles C4'-P-C4' energy: -138.593 flat angles P-C4'-P energy: -94.639 tors. eta vs tors. theta energy: -189.775 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2183.155287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.155287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.120051 (E_RNA) where: Base-Base interactions energy: -1501.170 where: short stacking energy: -652.238 Base-Backbone interact. energy: -2.531 local terms energy: -681.419441 where: bonds (distance) C4'-P energy: -118.003 bonds (distance) P-C4' energy: -123.969 flat angles C4'-P-C4' energy: -142.227 flat angles P-C4'-P energy: -92.642 tors. eta vs tors. theta energy: -204.579 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2072.908243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.908243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.686081 (E_RNA) where: Base-Base interactions energy: -1429.269 where: short stacking energy: -619.495 Base-Backbone interact. energy: -2.981 local terms energy: -642.436230 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -128.825 flat angles C4'-P-C4' energy: -136.800 flat angles P-C4'-P energy: -83.902 tors. eta vs tors. theta energy: -181.090 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2035.114152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.114152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.530860 (E_RNA) where: Base-Base interactions energy: -1417.256 where: short stacking energy: -597.880 Base-Backbone interact. energy: -1.480 local terms energy: -618.794456 where: bonds (distance) C4'-P energy: -91.943 bonds (distance) P-C4' energy: -117.618 flat angles C4'-P-C4' energy: -137.370 flat angles P-C4'-P energy: -88.057 tors. eta vs tors. theta energy: -183.807 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1912.358774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.358774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.410355 (E_RNA) where: Base-Base interactions energy: -1348.706 where: short stacking energy: -569.276 Base-Backbone interact. energy: 2.498 local terms energy: -570.202977 where: bonds (distance) C4'-P energy: -97.030 bonds (distance) P-C4' energy: -108.666 flat angles C4'-P-C4' energy: -135.454 flat angles P-C4'-P energy: -73.668 tors. eta vs tors. theta energy: -155.384 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1869.447335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.447335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.453361 (E_RNA) where: Base-Base interactions energy: -1292.052 where: short stacking energy: -532.757 Base-Backbone interact. energy: 0.998 local terms energy: -582.399543 where: bonds (distance) C4'-P energy: -99.874 bonds (distance) P-C4' energy: -105.765 flat angles C4'-P-C4' energy: -125.600 flat angles P-C4'-P energy: -91.323 tors. eta vs tors. theta energy: -159.838 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1797.378385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.378385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.213109 (E_RNA) where: Base-Base interactions energy: -1249.694 where: short stacking energy: -508.351 Base-Backbone interact. energy: -3.387 local terms energy: -549.132386 where: bonds (distance) C4'-P energy: -103.310 bonds (distance) P-C4' energy: -111.755 flat angles C4'-P-C4' energy: -114.924 flat angles P-C4'-P energy: -71.670 tors. eta vs tors. theta energy: -147.473 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1722.352397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.352397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.086280 (E_RNA) where: Base-Base interactions energy: -1185.517 where: short stacking energy: -485.844 Base-Backbone interact. energy: -3.128 local terms energy: -542.441306 where: bonds (distance) C4'-P energy: -116.866 bonds (distance) P-C4' energy: -96.578 flat angles C4'-P-C4' energy: -115.468 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -150.342 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1640.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.188356 (E_RNA) where: Base-Base interactions energy: -1173.740 where: short stacking energy: -485.568 Base-Backbone interact. energy: 0.568 local terms energy: -471.016554 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -88.818 flat angles C4'-P-C4' energy: -115.531 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -134.412 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2317.949235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.949235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.487693 (E_RNA) where: Base-Base interactions energy: -1640.342 where: short stacking energy: -672.458 Base-Backbone interact. energy: -0.917 local terms energy: -678.228497 where: bonds (distance) C4'-P energy: -120.556 bonds (distance) P-C4' energy: -114.147 flat angles C4'-P-C4' energy: -143.431 flat angles P-C4'-P energy: -99.204 tors. eta vs tors. theta energy: -200.891 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: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2200.168590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.168590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.735236 (E_RNA) where: Base-Base interactions energy: -1537.430 where: short stacking energy: -641.856 Base-Backbone interact. energy: -3.019 local terms energy: -662.286630 where: bonds (distance) C4'-P energy: -117.991 bonds (distance) P-C4' energy: -129.785 flat angles C4'-P-C4' energy: -131.639 flat angles P-C4'-P energy: -92.310 tors. eta vs tors. theta energy: -190.562 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2190.689976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.689976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.769743 (E_RNA) where: Base-Base interactions energy: -1528.070 where: short stacking energy: -625.724 Base-Backbone interact. energy: -1.397 local terms energy: -662.302838 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -124.660 flat angles C4'-P-C4' energy: -137.466 flat angles P-C4'-P energy: -93.646 tors. eta vs tors. theta energy: -192.094 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2088.489404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.489404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.530186 (E_RNA) where: Base-Base interactions energy: -1431.401 where: short stacking energy: -603.768 Base-Backbone interact. energy: 1.050 local terms energy: -661.179278 where: bonds (distance) C4'-P energy: -116.251 bonds (distance) P-C4' energy: -119.182 flat angles C4'-P-C4' energy: -139.602 flat angles P-C4'-P energy: -101.745 tors. eta vs tors. theta energy: -184.400 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2012.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.846048 (E_RNA) where: Base-Base interactions energy: -1399.561 where: short stacking energy: -583.331 Base-Backbone interact. energy: -5.417 local terms energy: -609.868193 where: bonds (distance) C4'-P energy: -95.855 bonds (distance) P-C4' energy: -112.206 flat angles C4'-P-C4' energy: -138.968 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -183.251 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1934.848324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.848324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.958858 (E_RNA) where: Base-Base interactions energy: -1356.204 where: short stacking energy: -550.135 Base-Backbone interact. energy: -2.947 local terms energy: -577.807316 where: bonds (distance) C4'-P energy: -107.305 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -130.312 flat angles P-C4'-P energy: -71.231 tors. eta vs tors. theta energy: -158.680 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1866.479549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.479549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.669650 (E_RNA) where: Base-Base interactions energy: -1296.602 where: short stacking energy: -538.011 Base-Backbone interact. energy: -2.122 local terms energy: -569.946052 where: bonds (distance) C4'-P energy: -93.661 bonds (distance) P-C4' energy: -100.998 flat angles C4'-P-C4' energy: -134.005 flat angles P-C4'-P energy: -82.161 tors. eta vs tors. theta energy: -159.121 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1757.026571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.026571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.257680 (E_RNA) where: Base-Base interactions energy: -1233.886 where: short stacking energy: -498.356 Base-Backbone interact. energy: 0.544 local terms energy: -526.915622 where: bonds (distance) C4'-P energy: -81.887 bonds (distance) P-C4' energy: -111.425 flat angles C4'-P-C4' energy: -117.247 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: -148.537 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1719.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.950201 (E_RNA) where: Base-Base interactions energy: -1218.891 where: short stacking energy: -490.474 Base-Backbone interact. energy: 0.028 local terms energy: -503.087391 where: bonds (distance) C4'-P energy: -90.169 bonds (distance) P-C4' energy: -81.398 flat angles C4'-P-C4' energy: -118.294 flat angles P-C4'-P energy: -69.987 tors. eta vs tors. theta energy: -143.240 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1684.831593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.831593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.174337 (E_RNA) where: Base-Base interactions energy: -1170.123 where: short stacking energy: -485.017 Base-Backbone interact. energy: -2.589 local terms energy: -514.462289 where: bonds (distance) C4'-P energy: -92.433 bonds (distance) P-C4' energy: -108.663 flat angles C4'-P-C4' energy: -116.961 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -122.911 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2315.092500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.092500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.039490 (E_RNA) where: Base-Base interactions energy: -1638.718 where: short stacking energy: -664.723 Base-Backbone interact. energy: -0.145 local terms energy: -677.176296 where: bonds (distance) C4'-P energy: -115.273 bonds (distance) P-C4' energy: -123.631 flat angles C4'-P-C4' energy: -149.009 flat angles P-C4'-P energy: -97.935 tors. eta vs tors. theta energy: -191.329 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2203.247405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.247405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.980275 (E_RNA) where: Base-Base interactions energy: -1504.219 where: short stacking energy: -645.944 Base-Backbone interact. energy: -2.323 local terms energy: -698.437933 where: bonds (distance) C4'-P energy: -131.266 bonds (distance) P-C4' energy: -120.436 flat angles C4'-P-C4' energy: -149.442 flat angles P-C4'-P energy: -93.969 tors. eta vs tors. theta energy: -203.325 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2162.141811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.141811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.134462 (E_RNA) where: Base-Base interactions energy: -1498.292 where: short stacking energy: -660.042 Base-Backbone interact. energy: -0.592 local terms energy: -665.250842 where: bonds (distance) C4'-P energy: -121.152 bonds (distance) P-C4' energy: -120.860 flat angles C4'-P-C4' energy: -131.291 flat angles P-C4'-P energy: -95.911 tors. eta vs tors. theta energy: -196.037 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2070.916877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.916877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.148263 (E_RNA) where: Base-Base interactions energy: -1436.925 where: short stacking energy: -615.835 Base-Backbone interact. energy: -4.638 local terms energy: -631.585189 where: bonds (distance) C4'-P energy: -116.254 bonds (distance) P-C4' energy: -110.717 flat angles C4'-P-C4' energy: -134.417 flat angles P-C4'-P energy: -88.166 tors. eta vs tors. theta energy: -182.030 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2027.087823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.087823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.573694 (E_RNA) where: Base-Base interactions energy: -1429.888 where: short stacking energy: -599.137 Base-Backbone interact. energy: -3.208 local terms energy: -595.477779 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -106.286 flat angles C4'-P-C4' energy: -123.700 flat angles P-C4'-P energy: -79.879 tors. eta vs tors. theta energy: -176.544 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1937.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.204385 (E_RNA) where: Base-Base interactions energy: -1316.616 where: short stacking energy: -515.047 Base-Backbone interact. energy: 1.494 local terms energy: -625.082192 where: bonds (distance) C4'-P energy: -122.806 bonds (distance) P-C4' energy: -119.258 flat angles C4'-P-C4' energy: -124.565 flat angles P-C4'-P energy: -94.755 tors. eta vs tors. theta energy: -163.698 Dist. restrs. and SS energy: 2.220 (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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1814.397277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.397277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.594368 (E_RNA) where: Base-Base interactions energy: -1258.174 where: short stacking energy: -519.780 Base-Backbone interact. energy: -3.095 local terms energy: -555.325334 where: bonds (distance) C4'-P energy: -113.912 bonds (distance) P-C4' energy: -101.862 flat angles C4'-P-C4' energy: -111.030 flat angles P-C4'-P energy: -88.708 tors. eta vs tors. theta energy: -139.812 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1754.113623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.113623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.476082 (E_RNA) where: Base-Base interactions energy: -1225.592 where: short stacking energy: -503.589 Base-Backbone interact. energy: -2.214 local terms energy: -532.669931 where: bonds (distance) C4'-P energy: -102.411 bonds (distance) P-C4' energy: -100.261 flat angles C4'-P-C4' energy: -118.138 flat angles P-C4'-P energy: -74.421 tors. eta vs tors. theta energy: -137.440 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1669.279905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.279905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.457557 (E_RNA) where: Base-Base interactions energy: -1168.595 where: short stacking energy: -491.377 Base-Backbone interact. energy: -2.475 local terms energy: -501.387990 where: bonds (distance) C4'-P energy: -103.213 bonds (distance) P-C4' energy: -92.474 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -130.643 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1694.516255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.516255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.798384 (E_RNA) where: Base-Base interactions energy: -1188.137 where: short stacking energy: -485.617 Base-Backbone interact. energy: -3.131 local terms energy: -507.530695 where: bonds (distance) C4'-P energy: -88.899 bonds (distance) P-C4' energy: -99.036 flat angles C4'-P-C4' energy: -103.065 flat angles P-C4'-P energy: -77.181 tors. eta vs tors. theta energy: -139.349 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2303.932779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.932779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.827203 (E_RNA) where: Base-Base interactions energy: -1617.033 where: short stacking energy: -670.452 Base-Backbone interact. energy: -3.530 local terms energy: -685.263444 where: bonds (distance) C4'-P energy: -121.032 bonds (distance) P-C4' energy: -130.161 flat angles C4'-P-C4' energy: -143.978 flat angles P-C4'-P energy: -91.263 tors. eta vs tors. theta energy: -198.830 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2195.406685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.406685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.775643 (E_RNA) where: Base-Base interactions energy: -1524.759 where: short stacking energy: -625.950 Base-Backbone interact. energy: -5.669 local terms energy: -667.347331 where: bonds (distance) C4'-P energy: -117.326 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -137.397 flat angles P-C4'-P energy: -102.343 tors. eta vs tors. theta energy: -193.757 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2178.784453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.784453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.955270 (E_RNA) where: Base-Base interactions energy: -1527.549 where: short stacking energy: -646.261 Base-Backbone interact. energy: 0.337 local terms energy: -652.742951 where: bonds (distance) C4'-P energy: -112.116 bonds (distance) P-C4' energy: -107.420 flat angles C4'-P-C4' energy: -143.427 flat angles P-C4'-P energy: -97.601 tors. eta vs tors. theta energy: -192.179 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2091.584415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.584415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.710209 (E_RNA) where: Base-Base interactions energy: -1437.348 where: short stacking energy: -593.371 Base-Backbone interact. energy: -1.781 local terms energy: -654.581116 where: bonds (distance) C4'-P energy: -119.442 bonds (distance) P-C4' energy: -122.967 flat angles C4'-P-C4' energy: -139.977 flat angles P-C4'-P energy: -92.594 tors. eta vs tors. theta energy: -179.602 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1991.731899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.731899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.856062 (E_RNA) where: Base-Base interactions energy: -1389.096 where: short stacking energy: -591.723 Base-Backbone interact. energy: -3.075 local terms energy: -601.684416 where: bonds (distance) C4'-P energy: -99.906 bonds (distance) P-C4' energy: -120.500 flat angles C4'-P-C4' energy: -130.697 flat angles P-C4'-P energy: -78.771 tors. eta vs tors. theta energy: -171.810 Dist. restrs. and SS energy: 2.124 (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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1935.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.378071 (E_RNA) where: Base-Base interactions energy: -1329.661 where: short stacking energy: -578.586 Base-Backbone interact. energy: -2.179 local terms energy: -605.537480 where: bonds (distance) C4'-P energy: -97.940 bonds (distance) P-C4' energy: -116.930 flat angles C4'-P-C4' energy: -135.432 flat angles P-C4'-P energy: -78.053 tors. eta vs tors. theta energy: -177.183 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1843.232226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.232226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.514115 (E_RNA) where: Base-Base interactions energy: -1283.596 where: short stacking energy: -537.244 Base-Backbone interact. energy: -5.534 local terms energy: -556.384138 where: bonds (distance) C4'-P energy: -115.317 bonds (distance) P-C4' energy: -99.474 flat angles C4'-P-C4' energy: -119.678 flat angles P-C4'-P energy: -63.103 tors. eta vs tors. theta energy: -158.812 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1750.744302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.744302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.017660 (E_RNA) where: Base-Base interactions energy: -1196.702 where: short stacking energy: -501.783 Base-Backbone interact. energy: 1.397 local terms energy: -558.712704 where: bonds (distance) C4'-P energy: -104.206 bonds (distance) P-C4' energy: -101.388 flat angles C4'-P-C4' energy: -130.313 flat angles P-C4'-P energy: -78.053 tors. eta vs tors. theta energy: -144.752 Dist. restrs. and SS energy: 3.273 (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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1696.738414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.738414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.067997 (E_RNA) where: Base-Base interactions energy: -1173.511 where: short stacking energy: -468.597 Base-Backbone interact. energy: -1.831 local terms energy: -526.725389 where: bonds (distance) C4'-P energy: -101.159 bonds (distance) P-C4' energy: -99.171 flat angles C4'-P-C4' energy: -122.821 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -131.232 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1631.660158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.660158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.654138 (E_RNA) where: Base-Base interactions energy: -1124.112 where: short stacking energy: -460.784 Base-Backbone interact. energy: -0.100 local terms energy: -520.442047 where: bonds (distance) C4'-P energy: -91.129 bonds (distance) P-C4' energy: -116.366 flat angles C4'-P-C4' energy: -102.074 flat angles P-C4'-P energy: -69.801 tors. eta vs tors. theta energy: -141.072 Dist. restrs. and SS energy: 12.994 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2315.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.592180 (E_RNA) where: Base-Base interactions energy: -1628.066 where: short stacking energy: -673.800 Base-Backbone interact. energy: -5.018 local terms energy: -683.507865 where: bonds (distance) C4'-P energy: -106.327 bonds (distance) P-C4' energy: -136.972 flat angles C4'-P-C4' energy: -138.000 flat angles P-C4'-P energy: -96.905 tors. eta vs tors. theta energy: -205.304 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2237.532196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.532196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.510402 (E_RNA) where: Base-Base interactions energy: -1554.730 where: short stacking energy: -670.004 Base-Backbone interact. energy: 1.119 local terms energy: -685.899895 where: bonds (distance) C4'-P energy: -123.367 bonds (distance) P-C4' energy: -121.206 flat angles C4'-P-C4' energy: -146.620 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -208.841 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: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2147.119079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.119079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.532671 (E_RNA) where: Base-Base interactions energy: -1481.758 where: short stacking energy: -630.754 Base-Backbone interact. energy: -3.114 local terms energy: -663.661623 where: bonds (distance) C4'-P energy: -115.998 bonds (distance) P-C4' energy: -115.612 flat angles C4'-P-C4' energy: -143.807 flat angles P-C4'-P energy: -103.286 tors. eta vs tors. theta energy: -184.959 Dist. restrs. and SS energy: 1.414 (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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2063.642426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.642426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.312393 (E_RNA) where: Base-Base interactions energy: -1420.792 where: short stacking energy: -589.657 Base-Backbone interact. energy: -1.527 local terms energy: -643.993281 where: bonds (distance) C4'-P energy: -102.569 bonds (distance) P-C4' energy: -130.966 flat angles C4'-P-C4' energy: -140.608 flat angles P-C4'-P energy: -91.693 tors. eta vs tors. theta energy: -178.157 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2005.105750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.105750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.484600 (E_RNA) where: Base-Base interactions energy: -1372.113 where: short stacking energy: -586.507 Base-Backbone interact. energy: -1.954 local terms energy: -632.417943 where: bonds (distance) C4'-P energy: -103.931 bonds (distance) P-C4' energy: -126.552 flat angles C4'-P-C4' energy: -132.736 flat angles P-C4'-P energy: -87.717 tors. eta vs tors. theta energy: -181.482 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1879.735596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.735596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.030026 (E_RNA) where: Base-Base interactions energy: -1320.257 where: short stacking energy: -531.416 Base-Backbone interact. energy: -5.071 local terms energy: -556.702267 where: bonds (distance) C4'-P energy: -104.036 bonds (distance) P-C4' energy: -111.922 flat angles C4'-P-C4' energy: -120.369 flat angles P-C4'-P energy: -75.561 tors. eta vs tors. theta energy: -144.814 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1896.163190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.163190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.928274 (E_RNA) where: Base-Base interactions energy: -1313.515 where: short stacking energy: -526.924 Base-Backbone interact. energy: -3.232 local terms energy: -581.181131 where: bonds (distance) C4'-P energy: -109.209 bonds (distance) P-C4' energy: -105.388 flat angles C4'-P-C4' energy: -117.246 flat angles P-C4'-P energy: -86.621 tors. eta vs tors. theta energy: -162.716 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1777.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.452456 (E_RNA) where: Base-Base interactions energy: -1194.250 where: short stacking energy: -501.501 Base-Backbone interact. energy: -2.625 local terms energy: -586.577084 where: bonds (distance) C4'-P energy: -111.140 bonds (distance) P-C4' energy: -121.723 flat angles C4'-P-C4' energy: -125.166 flat angles P-C4'-P energy: -83.514 tors. eta vs tors. theta energy: -145.034 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: 251 Temperature: 1.300000 Total energy: -1681.800333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.800333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.880356 (E_RNA) where: Base-Base interactions energy: -1176.681 where: short stacking energy: -487.029 Base-Backbone interact. energy: -2.166 local terms energy: -505.032947 where: bonds (distance) C4'-P energy: -94.167 bonds (distance) P-C4' energy: -105.132 flat angles C4'-P-C4' energy: -104.930 flat angles P-C4'-P energy: -67.307 tors. eta vs tors. theta energy: -133.497 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1661.376346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.376346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.184168 (E_RNA) where: Base-Base interactions energy: -1142.427 where: short stacking energy: -451.390 Base-Backbone interact. energy: -2.306 local terms energy: -522.451995 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -114.374 flat angles C4'-P-C4' energy: -113.158 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -128.578 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2325.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.891654 (E_RNA) where: Base-Base interactions energy: -1623.552 where: short stacking energy: -676.898 Base-Backbone interact. energy: -3.045 local terms energy: -700.294479 where: bonds (distance) C4'-P energy: -118.177 bonds (distance) P-C4' energy: -127.494 flat angles C4'-P-C4' energy: -147.983 flat angles P-C4'-P energy: -109.618 tors. eta vs tors. theta energy: -197.022 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2231.356219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.478790 (E_RNA) where: Base-Base interactions energy: -1542.605 where: short stacking energy: -651.920 Base-Backbone interact. energy: -4.091 local terms energy: -686.783412 where: bonds (distance) C4'-P energy: -115.143 bonds (distance) P-C4' energy: -123.494 flat angles C4'-P-C4' energy: -146.947 flat angles P-C4'-P energy: -106.758 tors. eta vs tors. theta energy: -194.442 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2090.091939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.091939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.967009 (E_RNA) where: Base-Base interactions energy: -1451.656 where: short stacking energy: -616.370 Base-Backbone interact. energy: -4.902 local terms energy: -635.409514 where: bonds (distance) C4'-P energy: -115.866 bonds (distance) P-C4' energy: -113.120 flat angles C4'-P-C4' energy: -139.997 flat angles P-C4'-P energy: -84.237 tors. eta vs tors. theta energy: -182.188 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2100.399991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.399991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.240390 (E_RNA) where: Base-Base interactions energy: -1456.949 where: short stacking energy: -612.737 Base-Backbone interact. energy: -1.979 local terms energy: -644.312439 where: bonds (distance) C4'-P energy: -109.196 bonds (distance) P-C4' energy: -126.301 flat angles C4'-P-C4' energy: -140.060 flat angles P-C4'-P energy: -82.332 tors. eta vs tors. theta energy: -186.423 Dist. restrs. and SS energy: 2.840 (S_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: 252 Temperature: 1.100000 Total energy: -1968.288770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.288770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.834211 (E_RNA) where: Base-Base interactions energy: -1336.908 where: short stacking energy: -551.850 Base-Backbone interact. energy: 3.653 local terms energy: -636.578840 where: bonds (distance) C4'-P energy: -123.887 bonds (distance) P-C4' energy: -115.566 flat angles C4'-P-C4' energy: -136.129 flat angles P-C4'-P energy: -98.114 tors. eta vs tors. theta energy: -162.882 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1907.354027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.354027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.292124 (E_RNA) where: Base-Base interactions energy: -1321.851 where: short stacking energy: -537.248 Base-Backbone interact. energy: -1.131 local terms energy: -586.310987 where: bonds (distance) C4'-P energy: -112.334 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -126.564 flat angles P-C4'-P energy: -86.587 tors. eta vs tors. theta energy: -149.730 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1832.640996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.640996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.685938 (E_RNA) where: Base-Base interactions energy: -1252.808 where: short stacking energy: -506.140 Base-Backbone interact. energy: -0.470 local terms energy: -581.407947 where: bonds (distance) C4'-P energy: -105.981 bonds (distance) P-C4' energy: -99.582 flat angles C4'-P-C4' energy: -138.792 flat angles P-C4'-P energy: -84.854 tors. eta vs tors. theta energy: -152.199 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1840.360825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.360825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.432397 (E_RNA) where: Base-Base interactions energy: -1261.700 where: short stacking energy: -528.895 Base-Backbone interact. energy: -4.201 local terms energy: -577.531940 where: bonds (distance) C4'-P energy: -100.173 bonds (distance) P-C4' energy: -111.093 flat angles C4'-P-C4' energy: -124.993 flat angles P-C4'-P energy: -78.840 tors. eta vs tors. theta energy: -162.433 Dist. restrs. and SS energy: 3.072 (S_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: 252 Temperature: 1.300000 Total energy: -1703.909321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.909321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.542272 (E_RNA) where: Base-Base interactions energy: -1215.578 where: short stacking energy: -501.036 Base-Backbone interact. energy: -2.956 local terms energy: -488.007713 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -87.428 flat angles C4'-P-C4' energy: -104.015 flat angles P-C4'-P energy: -84.444 tors. eta vs tors. theta energy: -138.662 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1657.079477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.079477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.507396 (E_RNA) where: Base-Base interactions energy: -1170.393 where: short stacking energy: -495.406 Base-Backbone interact. energy: 1.059 local terms energy: -496.173196 where: bonds (distance) C4'-P energy: -81.773 bonds (distance) P-C4' energy: -100.003 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -144.066 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2325.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.312223 (E_RNA) where: Base-Base interactions energy: -1638.820 where: short stacking energy: -697.203 Base-Backbone interact. energy: -1.780 local terms energy: -686.712019 where: bonds (distance) C4'-P energy: -109.074 bonds (distance) P-C4' energy: -119.683 flat angles C4'-P-C4' energy: -143.008 flat angles P-C4'-P energy: -100.614 tors. eta vs tors. theta energy: -214.333 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2234.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.017481 (E_RNA) where: Base-Base interactions energy: -1525.978 where: short stacking energy: -673.888 Base-Backbone interact. energy: -4.897 local terms energy: -706.141755 where: bonds (distance) C4'-P energy: -136.460 bonds (distance) P-C4' energy: -124.887 flat angles C4'-P-C4' energy: -143.539 flat angles P-C4'-P energy: -101.399 tors. eta vs tors. theta energy: -199.855 Dist. restrs. and SS energy: 2.514 (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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2083.103298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.103298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.391964 (E_RNA) where: Base-Base interactions energy: -1449.405 where: short stacking energy: -583.965 Base-Backbone interact. energy: -0.747 local terms energy: -634.239653 where: bonds (distance) C4'-P energy: -111.962 bonds (distance) P-C4' energy: -120.930 flat angles C4'-P-C4' energy: -135.403 flat angles P-C4'-P energy: -92.494 tors. eta vs tors. theta energy: -173.450 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2115.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.449714 (E_RNA) where: Base-Base interactions energy: -1455.110 where: short stacking energy: -605.029 Base-Backbone interact. energy: 2.771 local terms energy: -664.110804 where: bonds (distance) C4'-P energy: -129.274 bonds (distance) P-C4' energy: -118.397 flat angles C4'-P-C4' energy: -124.057 flat angles P-C4'-P energy: -93.967 tors. eta vs tors. theta energy: -198.416 Dist. restrs. and SS energy: 1.032 (S_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: 253 Temperature: 1.100000 Total energy: -2021.033074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.033074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.187508 (E_RNA) where: Base-Base interactions energy: -1406.962 where: short stacking energy: -594.786 Base-Backbone interact. energy: -1.959 local terms energy: -613.266841 where: bonds (distance) C4'-P energy: -133.596 bonds (distance) P-C4' energy: -94.926 flat angles C4'-P-C4' energy: -129.258 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -186.043 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1890.935115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.935115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.950330 (E_RNA) where: Base-Base interactions energy: -1293.182 where: short stacking energy: -539.778 Base-Backbone interact. energy: -3.625 local terms energy: -596.143138 where: bonds (distance) C4'-P energy: -108.362 bonds (distance) P-C4' energy: -118.684 flat angles C4'-P-C4' energy: -128.300 flat angles P-C4'-P energy: -82.567 tors. eta vs tors. theta energy: -158.230 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1829.624680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.624680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.543090 (E_RNA) where: Base-Base interactions energy: -1280.759 where: short stacking energy: -534.533 Base-Backbone interact. energy: -2.295 local terms energy: -548.489637 where: bonds (distance) C4'-P energy: -102.398 bonds (distance) P-C4' energy: -97.321 flat angles C4'-P-C4' energy: -124.466 flat angles P-C4'-P energy: -78.749 tors. eta vs tors. theta energy: -145.556 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1820.110634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.110634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.624822 (E_RNA) where: Base-Base interactions energy: -1278.725 where: short stacking energy: -524.564 Base-Backbone interact. energy: -2.622 local terms energy: -542.277497 where: bonds (distance) C4'-P energy: -106.483 bonds (distance) P-C4' energy: -92.870 flat angles C4'-P-C4' energy: -113.241 flat angles P-C4'-P energy: -74.579 tors. eta vs tors. theta energy: -155.105 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1713.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.384499 (E_RNA) where: Base-Base interactions energy: -1178.738 where: short stacking energy: -494.368 Base-Backbone interact. energy: -2.266 local terms energy: -534.379615 where: bonds (distance) C4'-P energy: -119.393 bonds (distance) P-C4' energy: -88.582 flat angles C4'-P-C4' energy: -123.050 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -125.187 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: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1630.845563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.845563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.676033 (E_RNA) where: Base-Base interactions energy: -1138.814 where: short stacking energy: -477.774 Base-Backbone interact. energy: -1.552 local terms energy: -496.310093 where: bonds (distance) C4'-P energy: -98.359 bonds (distance) P-C4' energy: -102.974 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -76.905 tors. eta vs tors. theta energy: -138.190 Dist. restrs. and SS energy: 5.830 (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: 254 Temperature: 0.900000 Total energy: -2343.719135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.719135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.481639 (E_RNA) where: Base-Base interactions energy: -1619.699 where: short stacking energy: -677.320 Base-Backbone interact. energy: -4.507 local terms energy: -721.276044 where: bonds (distance) C4'-P energy: -133.805 bonds (distance) P-C4' energy: -135.898 flat angles C4'-P-C4' energy: -144.935 flat angles P-C4'-P energy: -103.510 tors. eta vs tors. theta energy: -203.128 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2237.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.140269 (E_RNA) where: Base-Base interactions energy: -1580.759 where: short stacking energy: -665.973 Base-Backbone interact. energy: -3.044 local terms energy: -655.337450 where: bonds (distance) C4'-P energy: -108.470 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -136.143 flat angles P-C4'-P energy: -99.124 tors. eta vs tors. theta energy: -195.724 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2097.534881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.534881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.918552 (E_RNA) where: Base-Base interactions energy: -1440.093 where: short stacking energy: -614.277 Base-Backbone interact. energy: -4.443 local terms energy: -655.382164 where: bonds (distance) C4'-P energy: -123.717 bonds (distance) P-C4' energy: -109.120 flat angles C4'-P-C4' energy: -140.561 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -184.030 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2070.611052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.611052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.297223 (E_RNA) where: Base-Base interactions energy: -1453.586 where: short stacking energy: -616.423 Base-Backbone interact. energy: 0.938 local terms energy: -619.648758 where: bonds (distance) C4'-P energy: -100.414 bonds (distance) P-C4' energy: -114.727 flat angles C4'-P-C4' energy: -137.859 flat angles P-C4'-P energy: -86.239 tors. eta vs tors. theta energy: -180.409 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1984.900973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.900973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.230517 (E_RNA) where: Base-Base interactions energy: -1363.644 where: short stacking energy: -579.012 Base-Backbone interact. energy: -2.334 local terms energy: -620.251797 where: bonds (distance) C4'-P energy: -103.045 bonds (distance) P-C4' energy: -123.906 flat angles C4'-P-C4' energy: -130.544 flat angles P-C4'-P energy: -85.118 tors. eta vs tors. theta energy: -177.638 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1885.387101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.387101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.686051 (E_RNA) where: Base-Base interactions energy: -1301.879 where: short stacking energy: -550.511 Base-Backbone interact. energy: -2.481 local terms energy: -583.326249 where: bonds (distance) C4'-P energy: -109.311 bonds (distance) P-C4' energy: -108.998 flat angles C4'-P-C4' energy: -123.246 flat angles P-C4'-P energy: -76.431 tors. eta vs tors. theta energy: -165.341 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1804.364396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.364396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.032553 (E_RNA) where: Base-Base interactions energy: -1264.637 where: short stacking energy: -526.498 Base-Backbone interact. energy: 1.572 local terms energy: -542.967365 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -107.014 flat angles C4'-P-C4' energy: -130.386 flat angles P-C4'-P energy: -72.106 tors. eta vs tors. theta energy: -142.504 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1843.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.822682 (E_RNA) where: Base-Base interactions energy: -1265.882 where: short stacking energy: -527.088 Base-Backbone interact. energy: -3.120 local terms energy: -576.820538 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -108.851 flat angles C4'-P-C4' energy: -115.169 flat angles P-C4'-P energy: -76.089 tors. eta vs tors. theta energy: -164.104 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1713.700203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.700203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.261218 (E_RNA) where: Base-Base interactions energy: -1171.467 where: short stacking energy: -471.279 Base-Backbone interact. energy: 0.651 local terms energy: -546.445136 where: bonds (distance) C4'-P energy: -101.834 bonds (distance) P-C4' energy: -104.894 flat angles C4'-P-C4' energy: -124.099 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -144.090 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1646.483324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.483324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.024761 (E_RNA) where: Base-Base interactions energy: -1164.936 where: short stacking energy: -466.250 Base-Backbone interact. energy: -2.386 local terms energy: -485.702770 where: bonds (distance) C4'-P energy: -83.189 bonds (distance) P-C4' energy: -84.385 flat angles C4'-P-C4' energy: -110.357 flat angles P-C4'-P energy: -65.652 tors. eta vs tors. theta energy: -142.119 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2317.506511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.506511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.350400 (E_RNA) where: Base-Base interactions energy: -1611.746 where: short stacking energy: -653.675 Base-Backbone interact. energy: -3.408 local terms energy: -703.196342 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -122.845 flat angles C4'-P-C4' energy: -144.377 flat angles P-C4'-P energy: -106.734 tors. eta vs tors. theta energy: -202.983 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2271.144947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.144947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.233586 (E_RNA) where: Base-Base interactions energy: -1589.297 where: short stacking energy: -670.491 Base-Backbone interact. energy: -3.438 local terms energy: -680.498283 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -119.161 flat angles C4'-P-C4' energy: -133.501 flat angles P-C4'-P energy: -100.132 tors. eta vs tors. theta energy: -202.243 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2068.081161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.081161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.873830 (E_RNA) where: Base-Base interactions energy: -1417.876 where: short stacking energy: -629.561 Base-Backbone interact. energy: -3.951 local terms energy: -649.047125 where: bonds (distance) C4'-P energy: -120.009 bonds (distance) P-C4' energy: -106.907 flat angles C4'-P-C4' energy: -138.299 flat angles P-C4'-P energy: -95.783 tors. eta vs tors. theta energy: -188.049 Dist. restrs. and SS energy: 2.793 (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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2122.613768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.613768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.355259 (E_RNA) where: Base-Base interactions energy: -1468.833 where: short stacking energy: -595.929 Base-Backbone interact. energy: -3.643 local terms energy: -651.879374 where: bonds (distance) C4'-P energy: -119.003 bonds (distance) P-C4' energy: -118.518 flat angles C4'-P-C4' energy: -145.115 flat angles P-C4'-P energy: -91.027 tors. eta vs tors. theta energy: -178.215 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2037.559405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.559405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.689650 (E_RNA) where: Base-Base interactions energy: -1415.216 where: short stacking energy: -586.997 Base-Backbone interact. energy: -0.921 local terms energy: -623.552998 where: bonds (distance) C4'-P energy: -113.904 bonds (distance) P-C4' energy: -109.188 flat angles C4'-P-C4' energy: -138.821 flat angles P-C4'-P energy: -95.614 tors. eta vs tors. theta energy: -166.026 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1908.561769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.213973 (E_RNA) where: Base-Base interactions energy: -1327.005 where: short stacking energy: -545.871 Base-Backbone interact. energy: -2.672 local terms energy: -581.537540 where: bonds (distance) C4'-P energy: -100.249 bonds (distance) P-C4' energy: -123.047 flat angles C4'-P-C4' energy: -115.881 flat angles P-C4'-P energy: -77.762 tors. eta vs tors. theta energy: -164.598 Dist. restrs. and SS energy: 2.652 (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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1811.084414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.084414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.752220 (E_RNA) where: Base-Base interactions energy: -1270.237 where: short stacking energy: -533.077 Base-Backbone interact. energy: -2.998 local terms energy: -540.516721 where: bonds (distance) C4'-P energy: -103.970 bonds (distance) P-C4' energy: -106.392 flat angles C4'-P-C4' energy: -112.734 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -145.055 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1842.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.835726 (E_RNA) where: Base-Base interactions energy: -1261.335 where: short stacking energy: -509.230 Base-Backbone interact. energy: 2.961 local terms energy: -587.461612 where: bonds (distance) C4'-P energy: -99.098 bonds (distance) P-C4' energy: -122.333 flat angles C4'-P-C4' energy: -129.209 flat angles P-C4'-P energy: -83.421 tors. eta vs tors. theta energy: -153.400 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1716.815412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.815412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.846068 (E_RNA) where: Base-Base interactions energy: -1190.120 where: short stacking energy: -487.300 Base-Backbone interact. energy: 2.339 local terms energy: -531.064479 where: bonds (distance) C4'-P energy: -102.943 bonds (distance) P-C4' energy: -98.388 flat angles C4'-P-C4' energy: -127.350 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -130.856 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1634.754354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.754354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.320426 (E_RNA) where: Base-Base interactions energy: -1120.641 where: short stacking energy: -468.411 Base-Backbone interact. energy: -0.911 local terms energy: -517.769224 where: bonds (distance) C4'-P energy: -105.744 bonds (distance) P-C4' energy: -101.665 flat angles C4'-P-C4' energy: -104.730 flat angles P-C4'-P energy: -72.574 tors. eta vs tors. theta energy: -133.056 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2312.108318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.108318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.639102 (E_RNA) where: Base-Base interactions energy: -1611.158 where: short stacking energy: -666.276 Base-Backbone interact. energy: 1.873 local terms energy: -704.354423 where: bonds (distance) C4'-P energy: -129.512 bonds (distance) P-C4' energy: -121.625 flat angles C4'-P-C4' energy: -144.019 flat angles P-C4'-P energy: -97.181 tors. eta vs tors. theta energy: -212.017 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2259.256024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.256024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.966630 (E_RNA) where: Base-Base interactions energy: -1552.577 where: short stacking energy: -664.815 Base-Backbone interact. energy: -3.798 local terms energy: -704.591650 where: bonds (distance) C4'-P energy: -125.851 bonds (distance) P-C4' energy: -129.631 flat angles C4'-P-C4' energy: -153.885 flat angles P-C4'-P energy: -88.761 tors. eta vs tors. theta energy: -206.464 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2135.681448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.681448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.722059 (E_RNA) where: Base-Base interactions energy: -1475.381 where: short stacking energy: -607.176 Base-Backbone interact. energy: -5.744 local terms energy: -655.596291 where: bonds (distance) C4'-P energy: -115.685 bonds (distance) P-C4' energy: -110.712 flat angles C4'-P-C4' energy: -137.790 flat angles P-C4'-P energy: -98.276 tors. eta vs tors. theta energy: -193.133 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2057.972438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.972438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.555836 (E_RNA) where: Base-Base interactions energy: -1415.260 where: short stacking energy: -609.958 Base-Backbone interact. energy: -3.401 local terms energy: -641.894602 where: bonds (distance) C4'-P energy: -114.578 bonds (distance) P-C4' energy: -114.006 flat angles C4'-P-C4' energy: -137.774 flat angles P-C4'-P energy: -86.304 tors. eta vs tors. theta energy: -189.233 Dist. restrs. and SS energy: 2.583 (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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1929.179692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.179692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.917514 (E_RNA) where: Base-Base interactions energy: -1336.414 where: short stacking energy: -535.582 Base-Backbone interact. energy: -0.022 local terms energy: -594.481841 where: bonds (distance) C4'-P energy: -101.444 bonds (distance) P-C4' energy: -127.776 flat angles C4'-P-C4' energy: -117.567 flat angles P-C4'-P energy: -96.355 tors. eta vs tors. theta energy: -151.339 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1968.224731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.224731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.215377 (E_RNA) where: Base-Base interactions energy: -1370.331 where: short stacking energy: -582.122 Base-Backbone interact. energy: -2.261 local terms energy: -598.623342 where: bonds (distance) C4'-P energy: -108.541 bonds (distance) P-C4' energy: -104.315 flat angles C4'-P-C4' energy: -126.056 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -176.118 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1854.393777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.393777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.517505 (E_RNA) where: Base-Base interactions energy: -1276.235 where: short stacking energy: -561.721 Base-Backbone interact. energy: 2.817 local terms energy: -585.099565 where: bonds (distance) C4'-P energy: -108.859 bonds (distance) P-C4' energy: -100.019 flat angles C4'-P-C4' energy: -133.199 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -154.873 Dist. restrs. and SS energy: 4.124 (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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1762.015842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.207502 (E_RNA) where: Base-Base interactions energy: -1213.869 where: short stacking energy: -496.069 Base-Backbone interact. energy: 2.769 local terms energy: -555.107478 where: bonds (distance) C4'-P energy: -96.051 bonds (distance) P-C4' energy: -120.343 flat angles C4'-P-C4' energy: -121.653 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -146.435 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1723.067328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.067328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.993985 (E_RNA) where: Base-Base interactions energy: -1199.328 where: short stacking energy: -476.244 Base-Backbone interact. energy: -3.780 local terms energy: -522.886235 where: bonds (distance) C4'-P energy: -82.361 bonds (distance) P-C4' energy: -110.319 flat angles C4'-P-C4' energy: -127.642 flat angles P-C4'-P energy: -90.502 tors. eta vs tors. theta energy: -112.062 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1676.614287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.614287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.172380 (E_RNA) where: Base-Base interactions energy: -1190.328 where: short stacking energy: -490.401 Base-Backbone interact. energy: -3.894 local terms energy: -484.949922 where: bonds (distance) C4'-P energy: -95.536 bonds (distance) P-C4' energy: -81.568 flat angles C4'-P-C4' energy: -115.204 flat angles P-C4'-P energy: -59.856 tors. eta vs tors. theta energy: -132.785 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2319.266932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.266932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.866046 (E_RNA) where: Base-Base interactions energy: -1635.649 where: short stacking energy: -664.462 Base-Backbone interact. energy: -2.848 local terms energy: -682.368134 where: bonds (distance) C4'-P energy: -115.726 bonds (distance) P-C4' energy: -136.465 flat angles C4'-P-C4' energy: -147.822 flat angles P-C4'-P energy: -86.468 tors. eta vs tors. theta energy: -195.886 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2225.656813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.656813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.736515 (E_RNA) where: Base-Base interactions energy: -1543.306 where: short stacking energy: -651.015 Base-Backbone interact. energy: -0.449 local terms energy: -683.981990 where: bonds (distance) C4'-P energy: -125.654 bonds (distance) P-C4' energy: -118.979 flat angles C4'-P-C4' energy: -149.689 flat angles P-C4'-P energy: -93.345 tors. eta vs tors. theta energy: -196.315 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2176.974266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.974266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.804566 (E_RNA) where: Base-Base interactions energy: -1497.832 where: short stacking energy: -633.993 Base-Backbone interact. energy: -3.535 local terms energy: -677.437509 where: bonds (distance) C4'-P energy: -111.043 bonds (distance) P-C4' energy: -124.956 flat angles C4'-P-C4' energy: -152.465 flat angles P-C4'-P energy: -93.363 tors. eta vs tors. theta energy: -195.610 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: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2057.053285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.053285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.640931 (E_RNA) where: Base-Base interactions energy: -1441.708 where: short stacking energy: -629.105 Base-Backbone interact. energy: -0.271 local terms energy: -616.662122 where: bonds (distance) C4'-P energy: -107.394 bonds (distance) P-C4' energy: -122.632 flat angles C4'-P-C4' energy: -129.794 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -183.296 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1990.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.831563 (E_RNA) where: Base-Base interactions energy: -1369.838 where: short stacking energy: -586.729 Base-Backbone interact. energy: -1.089 local terms energy: -621.904581 where: bonds (distance) C4'-P energy: -107.990 bonds (distance) P-C4' energy: -116.282 flat angles C4'-P-C4' energy: -126.209 flat angles P-C4'-P energy: -100.928 tors. eta vs tors. theta energy: -170.496 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2008.816000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.816000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.237067 (E_RNA) where: Base-Base interactions energy: -1389.950 where: short stacking energy: -590.211 Base-Backbone interact. energy: -3.422 local terms energy: -617.865249 where: bonds (distance) C4'-P energy: -119.630 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -126.200 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -180.006 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1844.864152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.864152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.193346 (E_RNA) where: Base-Base interactions energy: -1284.177 where: short stacking energy: -548.994 Base-Backbone interact. energy: -4.858 local terms energy: -559.158018 where: bonds (distance) C4'-P energy: -101.407 bonds (distance) P-C4' energy: -116.542 flat angles C4'-P-C4' energy: -127.755 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -150.399 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1713.992309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.992309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.398665 (E_RNA) where: Base-Base interactions energy: -1174.426 where: short stacking energy: -487.004 Base-Backbone interact. energy: 3.214 local terms energy: -545.187352 where: bonds (distance) C4'-P energy: -104.280 bonds (distance) P-C4' energy: -115.574 flat angles C4'-P-C4' energy: -111.640 flat angles P-C4'-P energy: -73.878 tors. eta vs tors. theta energy: -139.815 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1747.951372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.951372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.750223 (E_RNA) where: Base-Base interactions energy: -1213.077 where: short stacking energy: -491.955 Base-Backbone interact. energy: -3.690 local terms energy: -533.982672 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -115.645 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -69.987 tors. eta vs tors. theta energy: -139.129 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1656.908174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.908174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.039605 (E_RNA) where: Base-Base interactions energy: -1198.252 where: short stacking energy: -503.863 Base-Backbone interact. energy: -3.698 local terms energy: -459.089502 where: bonds (distance) C4'-P energy: -83.840 bonds (distance) P-C4' energy: -98.539 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -130.675 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2324.207361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.207361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.123481 (E_RNA) where: Base-Base interactions energy: -1616.957 where: short stacking energy: -652.493 Base-Backbone interact. energy: -0.990 local terms energy: -708.176428 where: bonds (distance) C4'-P energy: -129.649 bonds (distance) P-C4' energy: -137.303 flat angles C4'-P-C4' energy: -136.157 flat angles P-C4'-P energy: -103.771 tors. eta vs tors. theta energy: -201.297 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2257.980981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.865749 (E_RNA) where: Base-Base interactions energy: -1567.424 where: short stacking energy: -672.117 Base-Backbone interact. energy: 2.110 local terms energy: -694.551346 where: bonds (distance) C4'-P energy: -119.968 bonds (distance) P-C4' energy: -131.132 flat angles C4'-P-C4' energy: -141.741 flat angles P-C4'-P energy: -101.840 tors. eta vs tors. theta energy: -199.871 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2203.795212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.795212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.717765 (E_RNA) where: Base-Base interactions energy: -1515.668 where: short stacking energy: -666.641 Base-Backbone interact. energy: -3.801 local terms energy: -686.249246 where: bonds (distance) C4'-P energy: -115.318 bonds (distance) P-C4' energy: -127.477 flat angles C4'-P-C4' energy: -144.428 flat angles P-C4'-P energy: -96.896 tors. eta vs tors. theta energy: -202.131 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2039.576991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.576991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.168585 (E_RNA) where: Base-Base interactions energy: -1399.534 where: short stacking energy: -590.866 Base-Backbone interact. energy: -1.585 local terms energy: -640.049401 where: bonds (distance) C4'-P energy: -118.193 bonds (distance) P-C4' energy: -124.541 flat angles C4'-P-C4' energy: -137.556 flat angles P-C4'-P energy: -83.413 tors. eta vs tors. theta energy: -176.347 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2005.556845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.934053 (E_RNA) where: Base-Base interactions energy: -1394.397 where: short stacking energy: -611.059 Base-Backbone interact. energy: 0.620 local terms energy: -614.156769 where: bonds (distance) C4'-P energy: -100.764 bonds (distance) P-C4' energy: -109.255 flat angles C4'-P-C4' energy: -131.731 flat angles P-C4'-P energy: -81.852 tors. eta vs tors. theta energy: -190.554 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1959.086386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.086386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.165963 (E_RNA) where: Base-Base interactions energy: -1358.158 where: short stacking energy: -554.154 Base-Backbone interact. energy: -1.855 local terms energy: -601.153180 where: bonds (distance) C4'-P energy: -123.650 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -118.734 flat angles P-C4'-P energy: -81.939 tors. eta vs tors. theta energy: -160.050 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1869.983890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.983890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.812800 (E_RNA) where: Base-Base interactions energy: -1269.022 where: short stacking energy: -539.450 Base-Backbone interact. energy: -5.918 local terms energy: -596.873240 where: bonds (distance) C4'-P energy: -119.657 bonds (distance) P-C4' energy: -113.932 flat angles C4'-P-C4' energy: -123.790 flat angles P-C4'-P energy: -88.826 tors. eta vs tors. theta energy: -150.669 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: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1718.366215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.366215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.057551 (E_RNA) where: Base-Base interactions energy: -1192.672 where: short stacking energy: -500.547 Base-Backbone interact. energy: -2.137 local terms energy: -527.248342 where: bonds (distance) C4'-P energy: -98.321 bonds (distance) P-C4' energy: -104.458 flat angles C4'-P-C4' energy: -117.861 flat angles P-C4'-P energy: -65.830 tors. eta vs tors. theta energy: -140.779 Dist. restrs. and SS energy: 3.691 (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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1702.215439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.215439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.272162 (E_RNA) where: Base-Base interactions energy: -1211.639 where: short stacking energy: -492.247 Base-Backbone interact. energy: 3.050 local terms energy: -495.682411 where: bonds (distance) C4'-P energy: -108.907 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -100.153 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -139.745 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1659.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.349203 (E_RNA) where: Base-Base interactions energy: -1156.402 where: short stacking energy: -479.064 Base-Backbone interact. energy: 0.685 local terms energy: -505.631645 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -102.693 flat angles C4'-P-C4' energy: -111.550 flat angles P-C4'-P energy: -68.068 tors. eta vs tors. theta energy: -129.469 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2317.649231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.649231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.436010 (E_RNA) where: Base-Base interactions energy: -1617.667 where: short stacking energy: -656.137 Base-Backbone interact. energy: -1.254 local terms energy: -700.514725 where: bonds (distance) C4'-P energy: -130.818 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -136.049 flat angles P-C4'-P energy: -96.781 tors. eta vs tors. theta energy: -207.330 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2235.393394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.393394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.340677 (E_RNA) where: Base-Base interactions energy: -1561.392 where: short stacking energy: -665.515 Base-Backbone interact. energy: -0.685 local terms energy: -675.263653 where: bonds (distance) C4'-P energy: -109.604 bonds (distance) P-C4' energy: -138.012 flat angles C4'-P-C4' energy: -126.603 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -201.212 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2132.221693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.221693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.616786 (E_RNA) where: Base-Base interactions energy: -1466.378 where: short stacking energy: -600.945 Base-Backbone interact. energy: -2.677 local terms energy: -664.561267 where: bonds (distance) C4'-P energy: -122.509 bonds (distance) P-C4' energy: -124.173 flat angles C4'-P-C4' energy: -132.840 flat angles P-C4'-P energy: -91.816 tors. eta vs tors. theta energy: -193.223 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2053.584118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.584118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.629713 (E_RNA) where: Base-Base interactions energy: -1425.305 where: short stacking energy: -595.589 Base-Backbone interact. energy: -1.839 local terms energy: -627.485619 where: bonds (distance) C4'-P energy: -106.357 bonds (distance) P-C4' energy: -120.741 flat angles C4'-P-C4' energy: -132.096 flat angles P-C4'-P energy: -88.470 tors. eta vs tors. theta energy: -179.822 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2030.384446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.384446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.493380 (E_RNA) where: Base-Base interactions energy: -1390.754 where: short stacking energy: -590.847 Base-Backbone interact. energy: 5.303 local terms energy: -647.042424 where: bonds (distance) C4'-P energy: -114.684 bonds (distance) P-C4' energy: -122.765 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -92.259 tors. eta vs tors. theta energy: -174.463 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1975.921618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.921618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.097211 (E_RNA) where: Base-Base interactions energy: -1362.928 where: short stacking energy: -571.927 Base-Backbone interact. energy: -2.977 local terms energy: -612.192119 where: bonds (distance) C4'-P energy: -120.486 bonds (distance) P-C4' energy: -107.455 flat angles C4'-P-C4' energy: -129.350 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -169.931 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: 259 Temperature: 1.200000 Total energy: -1868.051335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.078193 (E_RNA) where: Base-Base interactions energy: -1267.725 where: short stacking energy: -512.662 Base-Backbone interact. energy: -4.183 local terms energy: -598.170042 where: bonds (distance) C4'-P energy: -115.708 bonds (distance) P-C4' energy: -118.691 flat angles C4'-P-C4' energy: -118.409 flat angles P-C4'-P energy: -97.537 tors. eta vs tors. theta energy: -147.825 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1815.692114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.692114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.101161 (E_RNA) where: Base-Base interactions energy: -1269.279 where: short stacking energy: -564.230 Base-Backbone interact. energy: -0.907 local terms energy: -547.914716 where: bonds (distance) C4'-P energy: -90.950 bonds (distance) P-C4' energy: -98.834 flat angles C4'-P-C4' energy: -116.820 flat angles P-C4'-P energy: -82.444 tors. eta vs tors. theta energy: -158.868 Dist. restrs. and SS energy: 2.409 (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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1720.133760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.133760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.226736 (E_RNA) where: Base-Base interactions energy: -1215.284 where: short stacking energy: -490.519 Base-Backbone interact. energy: 0.564 local terms energy: -508.506466 where: bonds (distance) C4'-P energy: -94.093 bonds (distance) P-C4' energy: -96.652 flat angles C4'-P-C4' energy: -118.544 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -138.882 Dist. restrs. and SS energy: 3.093 (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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1615.932183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.932183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.645449 (E_RNA) where: Base-Base interactions energy: -1115.361 where: short stacking energy: -440.896 Base-Backbone interact. energy: -2.680 local terms energy: -504.604382 where: bonds (distance) C4'-P energy: -83.265 bonds (distance) P-C4' energy: -122.160 flat angles C4'-P-C4' energy: -113.862 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -122.042 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2326.311419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.311419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.119459 (E_RNA) where: Base-Base interactions energy: -1620.557 where: short stacking energy: -658.900 Base-Backbone interact. energy: -1.140 local terms energy: -706.422465 where: bonds (distance) C4'-P energy: -124.892 bonds (distance) P-C4' energy: -140.754 flat angles C4'-P-C4' energy: -143.703 flat angles P-C4'-P energy: -94.184 tors. eta vs tors. theta energy: -202.889 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: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2276.981914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.981914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.824240 (E_RNA) where: Base-Base interactions energy: -1603.013 where: short stacking energy: -686.590 Base-Backbone interact. energy: -1.809 local terms energy: -674.002792 where: bonds (distance) C4'-P energy: -104.544 bonds (distance) P-C4' energy: -133.699 flat angles C4'-P-C4' energy: -138.888 flat angles P-C4'-P energy: -104.516 tors. eta vs tors. theta energy: -192.356 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2155.196438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.196438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.936938 (E_RNA) where: Base-Base interactions energy: -1508.903 where: short stacking energy: -649.654 Base-Backbone interact. energy: -4.583 local terms energy: -644.451109 where: bonds (distance) C4'-P energy: -110.805 bonds (distance) P-C4' energy: -105.037 flat angles C4'-P-C4' energy: -141.343 flat angles P-C4'-P energy: -90.865 tors. eta vs tors. theta energy: -196.401 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2070.996386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.996386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.125986 (E_RNA) where: Base-Base interactions energy: -1411.141 where: short stacking energy: -616.692 Base-Backbone interact. energy: -3.663 local terms energy: -658.322403 where: bonds (distance) C4'-P energy: -108.206 bonds (distance) P-C4' energy: -131.090 flat angles C4'-P-C4' energy: -136.691 flat angles P-C4'-P energy: -99.096 tors. eta vs tors. theta energy: -183.239 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2080.939767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.939767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.094332 (E_RNA) where: Base-Base interactions energy: -1443.969 where: short stacking energy: -615.283 Base-Backbone interact. energy: -1.350 local terms energy: -637.774757 where: bonds (distance) C4'-P energy: -127.618 bonds (distance) P-C4' energy: -113.063 flat angles C4'-P-C4' energy: -132.104 flat angles P-C4'-P energy: -81.824 tors. eta vs tors. theta energy: -183.166 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1943.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.897195 (E_RNA) where: Base-Base interactions energy: -1325.610 where: short stacking energy: -555.817 Base-Backbone interact. energy: -2.257 local terms energy: -617.030258 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -110.669 flat angles C4'-P-C4' energy: -134.638 flat angles P-C4'-P energy: -100.214 tors. eta vs tors. theta energy: -171.300 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1855.597104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.597104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.575401 (E_RNA) where: Base-Base interactions energy: -1308.597 where: short stacking energy: -555.491 Base-Backbone interact. energy: -2.704 local terms energy: -547.274338 where: bonds (distance) C4'-P energy: -86.654 bonds (distance) P-C4' energy: -105.541 flat angles C4'-P-C4' energy: -117.329 flat angles P-C4'-P energy: -84.000 tors. eta vs tors. theta energy: -153.750 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1774.490274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.490274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.907168 (E_RNA) where: Base-Base interactions energy: -1231.077 where: short stacking energy: -511.683 Base-Backbone interact. energy: 0.009 local terms energy: -546.839587 where: bonds (distance) C4'-P energy: -101.711 bonds (distance) P-C4' energy: -92.966 flat angles C4'-P-C4' energy: -124.134 flat angles P-C4'-P energy: -73.619 tors. eta vs tors. theta energy: -154.409 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1716.371624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.371624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.776992 (E_RNA) where: Base-Base interactions energy: -1200.054 where: short stacking energy: -492.726 Base-Backbone interact. energy: -3.756 local terms energy: -515.967383 where: bonds (distance) C4'-P energy: -89.117 bonds (distance) P-C4' energy: -105.073 flat angles C4'-P-C4' energy: -118.158 flat angles P-C4'-P energy: -71.397 tors. eta vs tors. theta energy: -132.222 Dist. restrs. and SS energy: 3.405 (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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1671.789629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.789629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.561292 (E_RNA) where: Base-Base interactions energy: -1156.274 where: short stacking energy: -468.266 Base-Backbone interact. energy: -0.597 local terms energy: -518.690129 where: bonds (distance) C4'-P energy: -92.567 bonds (distance) P-C4' energy: -100.469 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -69.915 tors. eta vs tors. theta energy: -142.416 Dist. restrs. and SS energy: 3.772 (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: 261 Temperature: 0.900000 Total energy: -2309.936313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.936313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.959610 (E_RNA) where: Base-Base interactions energy: -1612.021 where: short stacking energy: -670.332 Base-Backbone interact. energy: -1.304 local terms energy: -698.634506 where: bonds (distance) C4'-P energy: -119.383 bonds (distance) P-C4' energy: -134.371 flat angles C4'-P-C4' energy: -144.769 flat angles P-C4'-P energy: -101.708 tors. eta vs tors. theta energy: -198.404 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2243.603171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.603171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.874194 (E_RNA) where: Base-Base interactions energy: -1570.538 where: short stacking energy: -669.762 Base-Backbone interact. energy: 0.251 local terms energy: -674.587933 where: bonds (distance) C4'-P energy: -111.031 bonds (distance) P-C4' energy: -126.432 flat angles C4'-P-C4' energy: -144.281 flat angles P-C4'-P energy: -97.570 tors. eta vs tors. theta energy: -195.274 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2130.306546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.306546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.607082 (E_RNA) where: Base-Base interactions energy: -1476.042 where: short stacking energy: -633.661 Base-Backbone interact. energy: -2.056 local terms energy: -653.508670 where: bonds (distance) C4'-P energy: -121.309 bonds (distance) P-C4' energy: -103.804 flat angles C4'-P-C4' energy: -143.682 flat angles P-C4'-P energy: -97.603 tors. eta vs tors. theta energy: -187.110 Dist. restrs. and SS energy: 1.301 (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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2081.325351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.325351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.665319 (E_RNA) where: Base-Base interactions energy: -1439.321 where: short stacking energy: -620.027 Base-Backbone interact. energy: 0.052 local terms energy: -645.396444 where: bonds (distance) C4'-P energy: -109.473 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -139.681 flat angles P-C4'-P energy: -94.317 tors. eta vs tors. theta energy: -187.255 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1972.494251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.773412 (E_RNA) where: Base-Base interactions energy: -1352.180 where: short stacking energy: -560.690 Base-Backbone interact. energy: -1.928 local terms energy: -620.665807 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -113.672 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -87.353 tors. eta vs tors. theta energy: -177.958 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1933.242308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.242308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.703189 (E_RNA) where: Base-Base interactions energy: -1333.227 where: short stacking energy: -560.574 Base-Backbone interact. energy: -0.838 local terms energy: -600.638290 where: bonds (distance) C4'-P energy: -113.127 bonds (distance) P-C4' energy: -100.742 flat angles C4'-P-C4' energy: -129.115 flat angles P-C4'-P energy: -82.790 tors. eta vs tors. theta energy: -174.864 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1896.983213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.983213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.657386 (E_RNA) where: Base-Base interactions energy: -1303.483 where: short stacking energy: -539.596 Base-Backbone interact. energy: -0.151 local terms energy: -597.023445 where: bonds (distance) C4'-P energy: -121.793 bonds (distance) P-C4' energy: -101.925 flat angles C4'-P-C4' energy: -131.060 flat angles P-C4'-P energy: -80.041 tors. eta vs tors. theta energy: -162.203 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1781.851960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.851960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.493572 (E_RNA) where: Base-Base interactions energy: -1234.982 where: short stacking energy: -530.472 Base-Backbone interact. energy: 6.646 local terms energy: -556.157335 where: bonds (distance) C4'-P energy: -108.319 bonds (distance) P-C4' energy: -101.369 flat angles C4'-P-C4' energy: -115.300 flat angles P-C4'-P energy: -84.714 tors. eta vs tors. theta energy: -146.455 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: 261 Temperature: 1.300000 Total energy: -1714.422369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.422369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.972948 (E_RNA) where: Base-Base interactions energy: -1223.557 where: short stacking energy: -519.130 Base-Backbone interact. energy: -0.538 local terms energy: -492.877272 where: bonds (distance) C4'-P energy: -78.316 bonds (distance) P-C4' energy: -90.467 flat angles C4'-P-C4' energy: -102.611 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -143.913 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1672.619692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.619692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.066353 (E_RNA) where: Base-Base interactions energy: -1154.395 where: short stacking energy: -503.639 Base-Backbone interact. energy: -1.570 local terms energy: -519.101898 where: bonds (distance) C4'-P energy: -104.420 bonds (distance) P-C4' energy: -94.980 flat angles C4'-P-C4' energy: -108.956 flat angles P-C4'-P energy: -74.826 tors. eta vs tors. theta energy: -135.919 Dist. restrs. and SS energy: 2.447 (S_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: 262 Temperature: 0.900000 Total energy: -2307.308604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.308604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.586430 (E_RNA) where: Base-Base interactions energy: -1616.980 where: short stacking energy: -665.774 Base-Backbone interact. energy: 0.357 local terms energy: -692.963788 where: bonds (distance) C4'-P energy: -116.836 bonds (distance) P-C4' energy: -133.508 flat angles C4'-P-C4' energy: -152.725 flat angles P-C4'-P energy: -101.004 tors. eta vs tors. theta energy: -188.891 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2251.286638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.286638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.008153 (E_RNA) where: Base-Base interactions energy: -1586.791 where: short stacking energy: -641.998 Base-Backbone interact. energy: -3.370 local terms energy: -661.847696 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -122.175 flat angles C4'-P-C4' energy: -135.515 flat angles P-C4'-P energy: -93.831 tors. eta vs tors. theta energy: -200.247 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2165.750984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.750984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.581270 (E_RNA) where: Base-Base interactions energy: -1494.672 where: short stacking energy: -635.988 Base-Backbone interact. energy: -1.833 local terms energy: -671.075809 where: bonds (distance) C4'-P energy: -124.101 bonds (distance) P-C4' energy: -127.126 flat angles C4'-P-C4' energy: -141.711 flat angles P-C4'-P energy: -89.390 tors. eta vs tors. theta energy: -188.748 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2101.860105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.860105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.317417 (E_RNA) where: Base-Base interactions energy: -1465.681 where: short stacking energy: -629.300 Base-Backbone interact. energy: -2.566 local terms energy: -635.070514 where: bonds (distance) C4'-P energy: -115.054 bonds (distance) P-C4' energy: -105.127 flat angles C4'-P-C4' energy: -136.537 flat angles P-C4'-P energy: -94.851 tors. eta vs tors. theta energy: -183.502 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2011.638984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.638984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.572196 (E_RNA) where: Base-Base interactions energy: -1384.191 where: short stacking energy: -573.734 Base-Backbone interact. energy: -1.719 local terms energy: -627.662081 where: bonds (distance) C4'-P energy: -109.735 bonds (distance) P-C4' energy: -119.475 flat angles C4'-P-C4' energy: -145.604 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -174.224 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2010.010192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.010192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.605209 (E_RNA) where: Base-Base interactions energy: -1390.546 where: short stacking energy: -596.619 Base-Backbone interact. energy: -3.072 local terms energy: -617.987321 where: bonds (distance) C4'-P energy: -114.742 bonds (distance) P-C4' energy: -106.806 flat angles C4'-P-C4' energy: -129.572 flat angles P-C4'-P energy: -82.997 tors. eta vs tors. theta energy: -183.870 Dist. restrs. and SS energy: 1.595 (S_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: 262 Temperature: 1.200000 Total energy: -1897.031415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.031415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.111481 (E_RNA) where: Base-Base interactions energy: -1310.618 where: short stacking energy: -544.525 Base-Backbone interact. energy: -0.600 local terms energy: -588.893051 where: bonds (distance) C4'-P energy: -98.997 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -118.595 flat angles P-C4'-P energy: -87.786 tors. eta vs tors. theta energy: -162.473 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1783.035344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.035344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.631594 (E_RNA) where: Base-Base interactions energy: -1236.536 where: short stacking energy: -506.819 Base-Backbone interact. energy: -0.006 local terms energy: -549.089590 where: bonds (distance) C4'-P energy: -102.691 bonds (distance) P-C4' energy: -89.979 flat angles C4'-P-C4' energy: -124.019 flat angles P-C4'-P energy: -80.962 tors. eta vs tors. theta energy: -151.438 Dist. restrs. and SS energy: 2.596 (S_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: 262 Temperature: 1.300000 Total energy: -1723.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.323537 (E_RNA) where: Base-Base interactions energy: -1206.024 where: short stacking energy: -511.933 Base-Backbone interact. energy: -3.588 local terms energy: -517.711853 where: bonds (distance) C4'-P energy: -97.480 bonds (distance) P-C4' energy: -108.020 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -73.996 tors. eta vs tors. theta energy: -142.456 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1657.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.655582 (E_RNA) where: Base-Base interactions energy: -1166.608 where: short stacking energy: -465.649 Base-Backbone interact. energy: -0.949 local terms energy: -496.098128 where: bonds (distance) C4'-P energy: -92.746 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -115.247 flat angles P-C4'-P energy: -67.635 tors. eta vs tors. theta energy: -128.498 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2325.199770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.199770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.674895 (E_RNA) where: Base-Base interactions energy: -1613.217 where: short stacking energy: -660.697 Base-Backbone interact. energy: -2.832 local terms energy: -711.625880 where: bonds (distance) C4'-P energy: -123.049 bonds (distance) P-C4' energy: -131.128 flat angles C4'-P-C4' energy: -140.873 flat angles P-C4'-P energy: -109.232 tors. eta vs tors. theta energy: -207.343 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2224.631568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.631568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.070215 (E_RNA) where: Base-Base interactions energy: -1536.458 where: short stacking energy: -656.540 Base-Backbone interact. energy: 0.718 local terms energy: -691.329976 where: bonds (distance) C4'-P energy: -121.641 bonds (distance) P-C4' energy: -132.791 flat angles C4'-P-C4' energy: -140.867 flat angles P-C4'-P energy: -97.550 tors. eta vs tors. theta energy: -198.481 Dist. restrs. and SS energy: 2.439 (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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2149.673564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.673564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.543626 (E_RNA) where: Base-Base interactions energy: -1492.314 where: short stacking energy: -636.411 Base-Backbone interact. energy: -3.621 local terms energy: -655.608809 where: bonds (distance) C4'-P energy: -103.535 bonds (distance) P-C4' energy: -120.689 flat angles C4'-P-C4' energy: -143.173 flat angles P-C4'-P energy: -91.593 tors. eta vs tors. theta energy: -196.619 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2082.672090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.672090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.306571 (E_RNA) where: Base-Base interactions energy: -1446.445 where: short stacking energy: -609.391 Base-Backbone interact. energy: -3.524 local terms energy: -634.338064 where: bonds (distance) C4'-P energy: -104.236 bonds (distance) P-C4' energy: -118.299 flat angles C4'-P-C4' energy: -132.611 flat angles P-C4'-P energy: -88.912 tors. eta vs tors. theta energy: -190.280 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2018.671490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.671490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.321552 (E_RNA) where: Base-Base interactions energy: -1370.054 where: short stacking energy: -585.067 Base-Backbone interact. energy: -2.312 local terms energy: -647.955595 where: bonds (distance) C4'-P energy: -104.575 bonds (distance) P-C4' energy: -123.080 flat angles C4'-P-C4' energy: -144.866 flat angles P-C4'-P energy: -92.438 tors. eta vs tors. theta energy: -182.996 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1952.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.377912 (E_RNA) where: Base-Base interactions energy: -1364.976 where: short stacking energy: -576.214 Base-Backbone interact. energy: -1.424 local terms energy: -588.977978 where: bonds (distance) C4'-P energy: -111.792 bonds (distance) P-C4' energy: -98.508 flat angles C4'-P-C4' energy: -129.469 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -168.299 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1948.348573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.348573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.028202 (E_RNA) where: Base-Base interactions energy: -1347.423 where: short stacking energy: -569.903 Base-Backbone interact. energy: -4.738 local terms energy: -598.867057 where: bonds (distance) C4'-P energy: -110.241 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -123.647 flat angles P-C4'-P energy: -84.228 tors. eta vs tors. theta energy: -183.431 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1833.222691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.222691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.773022 (E_RNA) where: Base-Base interactions energy: -1299.846 where: short stacking energy: -541.627 Base-Backbone interact. energy: -1.704 local terms energy: -534.223395 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -95.337 flat angles C4'-P-C4' energy: -122.949 flat angles P-C4'-P energy: -81.346 tors. eta vs tors. theta energy: -159.880 Dist. restrs. and SS energy: 2.550 (S_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: 263 Temperature: 1.300000 Total energy: -1720.683649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.683649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.093500 (E_RNA) where: Base-Base interactions energy: -1217.509 where: short stacking energy: -489.202 Base-Backbone interact. energy: 0.375 local terms energy: -505.959471 where: bonds (distance) C4'-P energy: -101.783 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -113.690 flat angles P-C4'-P energy: -70.810 tors. eta vs tors. theta energy: -132.202 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1633.190140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.190140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.190853 (E_RNA) where: Base-Base interactions energy: -1138.971 where: short stacking energy: -465.886 Base-Backbone interact. energy: -1.259 local terms energy: -499.961008 where: bonds (distance) C4'-P energy: -92.133 bonds (distance) P-C4' energy: -104.911 flat angles C4'-P-C4' energy: -93.216 flat angles P-C4'-P energy: -73.250 tors. eta vs tors. theta energy: -136.451 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2314.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.144802 (E_RNA) where: Base-Base interactions energy: -1611.408 where: short stacking energy: -689.056 Base-Backbone interact. energy: -0.807 local terms energy: -703.929658 where: bonds (distance) C4'-P energy: -132.244 bonds (distance) P-C4' energy: -114.721 flat angles C4'-P-C4' energy: -143.399 flat angles P-C4'-P energy: -108.990 tors. eta vs tors. theta energy: -204.575 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2240.922766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.922766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.974148 (E_RNA) where: Base-Base interactions energy: -1549.700 where: short stacking energy: -671.749 Base-Backbone interact. energy: -0.901 local terms energy: -691.373140 where: bonds (distance) C4'-P energy: -128.341 bonds (distance) P-C4' energy: -119.824 flat angles C4'-P-C4' energy: -137.304 flat angles P-C4'-P energy: -98.098 tors. eta vs tors. theta energy: -207.806 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2149.797030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.797030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.423781 (E_RNA) where: Base-Base interactions energy: -1498.982 where: short stacking energy: -621.076 Base-Backbone interact. energy: -4.013 local terms energy: -648.429059 where: bonds (distance) C4'-P energy: -109.018 bonds (distance) P-C4' energy: -111.587 flat angles C4'-P-C4' energy: -148.627 flat angles P-C4'-P energy: -90.888 tors. eta vs tors. theta energy: -188.308 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2071.921086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.921086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.047195 (E_RNA) where: Base-Base interactions energy: -1447.590 where: short stacking energy: -619.002 Base-Backbone interact. energy: -1.178 local terms energy: -626.279036 where: bonds (distance) C4'-P energy: -120.229 bonds (distance) P-C4' energy: -116.766 flat angles C4'-P-C4' energy: -133.934 flat angles P-C4'-P energy: -75.433 tors. eta vs tors. theta energy: -179.918 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1982.742141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.742141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.490695 (E_RNA) where: Base-Base interactions energy: -1387.214 where: short stacking energy: -576.355 Base-Backbone interact. energy: -3.333 local terms energy: -594.943717 where: bonds (distance) C4'-P energy: -89.511 bonds (distance) P-C4' energy: -114.594 flat angles C4'-P-C4' energy: -125.475 flat angles P-C4'-P energy: -100.434 tors. eta vs tors. theta energy: -164.929 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1948.558876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.558876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.336592 (E_RNA) where: Base-Base interactions energy: -1371.262 where: short stacking energy: -564.072 Base-Backbone interact. energy: 4.569 local terms energy: -583.643379 where: bonds (distance) C4'-P energy: -101.712 bonds (distance) P-C4' energy: -108.382 flat angles C4'-P-C4' energy: -116.127 flat angles P-C4'-P energy: -82.868 tors. eta vs tors. theta energy: -174.553 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1909.887498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.887498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.628556 (E_RNA) where: Base-Base interactions energy: -1320.709 where: short stacking energy: -542.306 Base-Backbone interact. energy: 0.069 local terms energy: -594.988696 where: bonds (distance) C4'-P energy: -83.373 bonds (distance) P-C4' energy: -119.743 flat angles C4'-P-C4' energy: -130.907 flat angles P-C4'-P energy: -96.914 tors. eta vs tors. theta energy: -164.052 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1810.053287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.053287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.996122 (E_RNA) where: Base-Base interactions energy: -1260.620 where: short stacking energy: -524.859 Base-Backbone interact. energy: 1.186 local terms energy: -552.561498 where: bonds (distance) C4'-P energy: -96.977 bonds (distance) P-C4' energy: -122.504 flat angles C4'-P-C4' energy: -115.219 flat angles P-C4'-P energy: -71.661 tors. eta vs tors. theta energy: -146.200 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1752.345496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.697980 (E_RNA) where: Base-Base interactions energy: -1221.508 where: short stacking energy: -506.267 Base-Backbone interact. energy: -0.426 local terms energy: -533.763380 where: bonds (distance) C4'-P energy: -90.499 bonds (distance) P-C4' energy: -99.625 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -147.073 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1589.153238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.153238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.839558 (E_RNA) where: Base-Base interactions energy: -1118.754 where: short stacking energy: -465.484 Base-Backbone interact. energy: 8.331 local terms energy: -483.416634 where: bonds (distance) C4'-P energy: -89.399 bonds (distance) P-C4' energy: -80.554 flat angles C4'-P-C4' energy: -99.878 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -134.133 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: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2319.041250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.041250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.679847 (E_RNA) where: Base-Base interactions energy: -1613.968 where: short stacking energy: -665.935 Base-Backbone interact. energy: -4.244 local terms energy: -701.468541 where: bonds (distance) C4'-P energy: -126.221 bonds (distance) P-C4' energy: -137.720 flat angles C4'-P-C4' energy: -143.214 flat angles P-C4'-P energy: -90.882 tors. eta vs tors. theta energy: -203.431 Dist. restrs. and SS energy: 0.639 (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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2246.259740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.259740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.491662 (E_RNA) where: Base-Base interactions energy: -1540.816 where: short stacking energy: -660.980 Base-Backbone interact. energy: -5.012 local terms energy: -702.663374 where: bonds (distance) C4'-P energy: -123.369 bonds (distance) P-C4' energy: -131.754 flat angles C4'-P-C4' energy: -142.304 flat angles P-C4'-P energy: -103.137 tors. eta vs tors. theta energy: -202.099 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2121.311969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.311969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.368007 (E_RNA) where: Base-Base interactions energy: -1480.839 where: short stacking energy: -614.928 Base-Backbone interact. energy: -1.328 local terms energy: -641.200244 where: bonds (distance) C4'-P energy: -109.353 bonds (distance) P-C4' energy: -113.322 flat angles C4'-P-C4' energy: -143.042 flat angles P-C4'-P energy: -84.261 tors. eta vs tors. theta energy: -191.222 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2103.227295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.227295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.734191 (E_RNA) where: Base-Base interactions energy: -1485.844 where: short stacking energy: -630.608 Base-Backbone interact. energy: -1.772 local terms energy: -617.118235 where: bonds (distance) C4'-P energy: -105.686 bonds (distance) P-C4' energy: -106.156 flat angles C4'-P-C4' energy: -131.115 flat angles P-C4'-P energy: -81.626 tors. eta vs tors. theta energy: -192.535 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2003.036923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.036923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.697215 (E_RNA) where: Base-Base interactions energy: -1372.698 where: short stacking energy: -581.533 Base-Backbone interact. energy: -2.309 local terms energy: -630.690465 where: bonds (distance) C4'-P energy: -113.110 bonds (distance) P-C4' energy: -110.900 flat angles C4'-P-C4' energy: -131.019 flat angles P-C4'-P energy: -98.347 tors. eta vs tors. theta energy: -177.315 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1971.696708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.696708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.775908 (E_RNA) where: Base-Base interactions energy: -1353.161 where: short stacking energy: -595.418 Base-Backbone interact. energy: -2.808 local terms energy: -617.806871 where: bonds (distance) C4'-P energy: -109.390 bonds (distance) P-C4' energy: -116.497 flat angles C4'-P-C4' energy: -135.237 flat angles P-C4'-P energy: -78.894 tors. eta vs tors. theta energy: -177.790 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1898.343873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.343873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.699704 (E_RNA) where: Base-Base interactions energy: -1322.332 where: short stacking energy: -564.370 Base-Backbone interact. energy: 2.627 local terms energy: -580.994759 where: bonds (distance) C4'-P energy: -108.150 bonds (distance) P-C4' energy: -102.602 flat angles C4'-P-C4' energy: -127.997 flat angles P-C4'-P energy: -70.492 tors. eta vs tors. theta energy: -171.754 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: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1775.830868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.830868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.591546 (E_RNA) where: Base-Base interactions energy: -1287.878 where: short stacking energy: -550.853 Base-Backbone interact. energy: 0.594 local terms energy: -493.306783 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -95.557 flat angles C4'-P-C4' energy: -101.400 flat angles P-C4'-P energy: -65.895 tors. eta vs tors. theta energy: -149.967 Dist. restrs. and SS energy: 4.761 (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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1718.490170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.490170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.712644 (E_RNA) where: Base-Base interactions energy: -1203.353 where: short stacking energy: -516.571 Base-Backbone interact. energy: -1.174 local terms energy: -517.185926 where: bonds (distance) C4'-P energy: -90.344 bonds (distance) P-C4' energy: -82.162 flat angles C4'-P-C4' energy: -129.329 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -144.690 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1620.177737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.177737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.705883 (E_RNA) where: Base-Base interactions energy: -1104.680 where: short stacking energy: -449.378 Base-Backbone interact. energy: 1.672 local terms energy: -521.698301 where: bonds (distance) C4'-P energy: -97.903 bonds (distance) P-C4' energy: -107.197 flat angles C4'-P-C4' energy: -123.462 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -133.155 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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2318.855209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.855209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.200195 (E_RNA) where: Base-Base interactions energy: -1622.947 where: short stacking energy: -680.729 Base-Backbone interact. energy: -6.472 local terms energy: -690.781659 where: bonds (distance) C4'-P energy: -115.418 bonds (distance) P-C4' energy: -128.246 flat angles C4'-P-C4' energy: -135.145 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -210.421 Dist. restrs. and SS energy: 1.345 (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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2259.332517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.332517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.520854 (E_RNA) where: Base-Base interactions energy: -1563.395 where: short stacking energy: -668.629 Base-Backbone interact. energy: -2.605 local terms energy: -696.520895 where: bonds (distance) C4'-P energy: -111.293 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -145.388 flat angles P-C4'-P energy: -108.676 tors. eta vs tors. theta energy: -196.038 Dist. restrs. and SS energy: 3.188 (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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2166.579583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.579583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.179298 (E_RNA) where: Base-Base interactions energy: -1493.786 where: short stacking energy: -664.266 Base-Backbone interact. energy: -1.628 local terms energy: -672.764900 where: bonds (distance) C4'-P energy: -120.241 bonds (distance) P-C4' energy: -116.544 flat angles C4'-P-C4' energy: -144.589 flat angles P-C4'-P energy: -100.065 tors. eta vs tors. theta energy: -191.326 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2070.543642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.543642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.517153 (E_RNA) where: Base-Base interactions energy: -1448.405 where: short stacking energy: -601.084 Base-Backbone interact. energy: 1.213 local terms energy: -625.324710 where: bonds (distance) C4'-P energy: -115.202 bonds (distance) P-C4' energy: -114.791 flat angles C4'-P-C4' energy: -132.991 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -175.039 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2034.133462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.133462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.617174 (E_RNA) where: Base-Base interactions energy: -1391.601 where: short stacking energy: -590.877 Base-Backbone interact. energy: -3.497 local terms energy: -640.518645 where: bonds (distance) C4'-P energy: -113.410 bonds (distance) P-C4' energy: -127.108 flat angles C4'-P-C4' energy: -138.495 flat angles P-C4'-P energy: -82.926 tors. eta vs tors. theta energy: -178.578 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1942.937327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.937327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.065795 (E_RNA) where: Base-Base interactions energy: -1310.723 where: short stacking energy: -549.982 Base-Backbone interact. energy: -0.324 local terms energy: -634.018337 where: bonds (distance) C4'-P energy: -127.518 bonds (distance) P-C4' energy: -122.110 flat angles C4'-P-C4' energy: -130.023 flat angles P-C4'-P energy: -94.695 tors. eta vs tors. theta energy: -159.673 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1851.138458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.138458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.955418 (E_RNA) where: Base-Base interactions energy: -1263.894 where: short stacking energy: -535.753 Base-Backbone interact. energy: 1.250 local terms energy: -591.311262 where: bonds (distance) C4'-P energy: -110.170 bonds (distance) P-C4' energy: -110.783 flat angles C4'-P-C4' energy: -136.929 flat angles P-C4'-P energy: -81.274 tors. eta vs tors. theta energy: -152.156 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1848.197416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.197416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.032479 (E_RNA) where: Base-Base interactions energy: -1296.741 where: short stacking energy: -542.757 Base-Backbone interact. energy: -0.427 local terms energy: -552.865213 where: bonds (distance) C4'-P energy: -109.240 bonds (distance) P-C4' energy: -88.662 flat angles C4'-P-C4' energy: -126.737 flat angles P-C4'-P energy: -68.313 tors. eta vs tors. theta energy: -159.913 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1689.401215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.401215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.307760 (E_RNA) where: Base-Base interactions energy: -1196.471 where: short stacking energy: -512.377 Base-Backbone interact. energy: 0.885 local terms energy: -496.722651 where: bonds (distance) C4'-P energy: -101.816 bonds (distance) P-C4' energy: -98.741 flat angles C4'-P-C4' energy: -115.185 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -130.217 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1678.839985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.839985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.018656 (E_RNA) where: Base-Base interactions energy: -1176.827 where: short stacking energy: -462.418 Base-Backbone interact. energy: 2.168 local terms energy: -506.359832 where: bonds (distance) C4'-P energy: -94.278 bonds (distance) P-C4' energy: -96.741 flat angles C4'-P-C4' energy: -115.908 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -135.068 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2305.615870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.615870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.328067 (E_RNA) where: Base-Base interactions energy: -1603.116 where: short stacking energy: -664.359 Base-Backbone interact. energy: 0.810 local terms energy: -704.021539 where: bonds (distance) C4'-P energy: -132.352 bonds (distance) P-C4' energy: -135.260 flat angles C4'-P-C4' energy: -143.441 flat angles P-C4'-P energy: -92.498 tors. eta vs tors. theta energy: -200.471 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2247.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.320044 (E_RNA) where: Base-Base interactions energy: -1561.310 where: short stacking energy: -671.730 Base-Backbone interact. energy: -0.612 local terms energy: -687.398376 where: bonds (distance) C4'-P energy: -121.233 bonds (distance) P-C4' energy: -129.437 flat angles C4'-P-C4' energy: -148.982 flat angles P-C4'-P energy: -91.271 tors. eta vs tors. theta energy: -196.476 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2160.356513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.356513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.687594 (E_RNA) where: Base-Base interactions energy: -1475.762 where: short stacking energy: -632.580 Base-Backbone interact. energy: -0.767 local terms energy: -685.158811 where: bonds (distance) C4'-P energy: -116.744 bonds (distance) P-C4' energy: -128.237 flat angles C4'-P-C4' energy: -140.375 flat angles P-C4'-P energy: -103.931 tors. eta vs tors. theta energy: -195.871 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2106.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.439370 (E_RNA) where: Base-Base interactions energy: -1457.509 where: short stacking energy: -606.998 Base-Backbone interact. energy: 2.557 local terms energy: -653.487285 where: bonds (distance) C4'-P energy: -119.441 bonds (distance) P-C4' energy: -117.972 flat angles C4'-P-C4' energy: -129.742 flat angles P-C4'-P energy: -95.840 tors. eta vs tors. theta energy: -190.492 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2043.148096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.148096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.437961 (E_RNA) where: Base-Base interactions energy: -1424.887 where: short stacking energy: -614.628 Base-Backbone interact. energy: -0.179 local terms energy: -620.371584 where: bonds (distance) C4'-P energy: -112.485 bonds (distance) P-C4' energy: -129.130 flat angles C4'-P-C4' energy: -122.385 flat angles P-C4'-P energy: -77.150 tors. eta vs tors. theta energy: -179.221 Dist. restrs. and SS energy: 2.290 (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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1864.341031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.341031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.362751 (E_RNA) where: Base-Base interactions energy: -1303.565 where: short stacking energy: -555.308 Base-Backbone interact. energy: -2.192 local terms energy: -560.605301 where: bonds (distance) C4'-P energy: -104.482 bonds (distance) P-C4' energy: -100.268 flat angles C4'-P-C4' energy: -128.884 flat angles P-C4'-P energy: -63.640 tors. eta vs tors. theta energy: -163.331 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1894.500642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.500642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.475687 (E_RNA) where: Base-Base interactions energy: -1341.422 where: short stacking energy: -560.331 Base-Backbone interact. energy: -2.093 local terms energy: -552.961067 where: bonds (distance) C4'-P energy: -88.108 bonds (distance) P-C4' energy: -120.272 flat angles C4'-P-C4' energy: -117.468 flat angles P-C4'-P energy: -72.548 tors. eta vs tors. theta energy: -154.565 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1854.925103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.925103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.350744 (E_RNA) where: Base-Base interactions energy: -1292.049 where: short stacking energy: -534.269 Base-Backbone interact. energy: -1.551 local terms energy: -563.750739 where: bonds (distance) C4'-P energy: -94.906 bonds (distance) P-C4' energy: -118.838 flat angles C4'-P-C4' energy: -132.749 flat angles P-C4'-P energy: -73.816 tors. eta vs tors. theta energy: -143.442 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1720.293879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.293879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.355044 (E_RNA) where: Base-Base interactions energy: -1160.331 where: short stacking energy: -502.527 Base-Backbone interact. energy: -0.711 local terms energy: -562.313091 where: bonds (distance) C4'-P energy: -101.734 bonds (distance) P-C4' energy: -107.057 flat angles C4'-P-C4' energy: -130.401 flat angles P-C4'-P energy: -79.985 tors. eta vs tors. theta energy: -143.137 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1688.902226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.902226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.484943 (E_RNA) where: Base-Base interactions energy: -1173.401 where: short stacking energy: -487.443 Base-Backbone interact. energy: -3.163 local terms energy: -518.920132 where: bonds (distance) C4'-P energy: -91.073 bonds (distance) P-C4' energy: -75.392 flat angles C4'-P-C4' energy: -124.462 flat angles P-C4'-P energy: -84.910 tors. eta vs tors. theta energy: -143.083 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2311.063402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.063402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.234920 (E_RNA) where: Base-Base interactions energy: -1595.600 where: short stacking energy: -650.423 Base-Backbone interact. energy: -7.421 local terms energy: -709.213383 where: bonds (distance) C4'-P energy: -127.431 bonds (distance) P-C4' energy: -132.083 flat angles C4'-P-C4' energy: -134.204 flat angles P-C4'-P energy: -113.731 tors. eta vs tors. theta energy: -201.764 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2206.460455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.460455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.977874 (E_RNA) where: Base-Base interactions energy: -1539.667 where: short stacking energy: -656.457 Base-Backbone interact. energy: -4.654 local terms energy: -664.656744 where: bonds (distance) C4'-P energy: -109.026 bonds (distance) P-C4' energy: -125.904 flat angles C4'-P-C4' energy: -148.719 flat angles P-C4'-P energy: -92.921 tors. eta vs tors. theta energy: -188.088 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2143.214899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.214899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.492297 (E_RNA) where: Base-Base interactions energy: -1501.256 where: short stacking energy: -658.821 Base-Backbone interact. energy: -1.669 local terms energy: -641.567132 where: bonds (distance) C4'-P energy: -125.128 bonds (distance) P-C4' energy: -112.020 flat angles C4'-P-C4' energy: -121.519 flat angles P-C4'-P energy: -93.609 tors. eta vs tors. theta energy: -189.291 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2101.789058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.789058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.440272 (E_RNA) where: Base-Base interactions energy: -1458.702 where: short stacking energy: -628.091 Base-Backbone interact. energy: -1.944 local terms energy: -643.793803 where: bonds (distance) C4'-P energy: -115.160 bonds (distance) P-C4' energy: -115.977 flat angles C4'-P-C4' energy: -132.090 flat angles P-C4'-P energy: -89.118 tors. eta vs tors. theta energy: -191.449 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. 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: -2029.292712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.292712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.027093 (E_RNA) where: Base-Base interactions energy: -1409.163 where: short stacking energy: -587.283 Base-Backbone interact. energy: -4.100 local terms energy: -617.764671 where: bonds (distance) C4'-P energy: -97.688 bonds (distance) P-C4' energy: -101.226 flat angles C4'-P-C4' energy: -135.951 flat angles P-C4'-P energy: -103.596 tors. eta vs tors. theta energy: -179.303 Dist. restrs. and SS energy: 1.734 (S_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: 268 Temperature: 1.150000 Total energy: -1814.811020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.811020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.488008 (E_RNA) where: Base-Base interactions energy: -1246.680 where: short stacking energy: -523.992 Base-Backbone interact. energy: 1.057 local terms energy: -570.865115 where: bonds (distance) C4'-P energy: -100.716 bonds (distance) P-C4' energy: -117.483 flat angles C4'-P-C4' energy: -128.161 flat angles P-C4'-P energy: -80.349 tors. eta vs tors. theta energy: -144.156 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1930.889271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.889271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.684123 (E_RNA) where: Base-Base interactions energy: -1326.379 where: short stacking energy: -579.509 Base-Backbone interact. energy: -0.529 local terms energy: -607.776168 where: bonds (distance) C4'-P energy: -118.744 bonds (distance) P-C4' energy: -106.644 flat angles C4'-P-C4' energy: -123.063 flat angles P-C4'-P energy: -81.236 tors. eta vs tors. theta energy: -178.089 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1887.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.467428 (E_RNA) where: Base-Base interactions energy: -1317.074 where: short stacking energy: -566.130 Base-Backbone interact. energy: 3.775 local terms energy: -577.168453 where: bonds (distance) C4'-P energy: -96.356 bonds (distance) P-C4' energy: -113.068 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -78.827 tors. eta vs tors. theta energy: -159.721 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1704.088152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.088152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.094994 (E_RNA) where: Base-Base interactions energy: -1188.131 where: short stacking energy: -490.850 Base-Backbone interact. energy: 1.254 local terms energy: -524.217720 where: bonds (distance) C4'-P energy: -109.031 bonds (distance) P-C4' energy: -97.073 flat angles C4'-P-C4' energy: -115.859 flat angles P-C4'-P energy: -67.098 tors. eta vs tors. theta energy: -135.156 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1692.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.673675 (E_RNA) where: Base-Base interactions energy: -1184.707 where: short stacking energy: -487.474 Base-Backbone interact. energy: 0.077 local terms energy: -511.044238 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -103.376 flat angles C4'-P-C4' energy: -113.653 flat angles P-C4'-P energy: -85.229 tors. eta vs tors. theta energy: -129.626 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2303.891306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.891306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.868859 (E_RNA) where: Base-Base interactions energy: -1593.199 where: short stacking energy: -646.589 Base-Backbone interact. energy: -2.272 local terms energy: -709.398784 where: bonds (distance) C4'-P energy: -129.703 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -139.882 flat angles P-C4'-P energy: -98.953 tors. eta vs tors. theta energy: -199.900 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2227.107102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.107102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.985812 (E_RNA) where: Base-Base interactions energy: -1541.031 where: short stacking energy: -652.555 Base-Backbone interact. energy: -4.815 local terms energy: -683.139791 where: bonds (distance) C4'-P energy: -126.813 bonds (distance) P-C4' energy: -121.770 flat angles C4'-P-C4' energy: -134.518 flat angles P-C4'-P energy: -102.462 tors. eta vs tors. theta energy: -197.577 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2142.067100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.067100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.216251 (E_RNA) where: Base-Base interactions energy: -1475.155 where: short stacking energy: -596.497 Base-Backbone interact. energy: -3.108 local terms energy: -664.952542 where: bonds (distance) C4'-P energy: -118.402 bonds (distance) P-C4' energy: -119.897 flat angles C4'-P-C4' energy: -141.457 flat angles P-C4'-P energy: -93.260 tors. eta vs tors. theta energy: -191.937 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2113.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.338896 (E_RNA) where: Base-Base interactions energy: -1461.279 where: short stacking energy: -622.558 Base-Backbone interact. energy: -2.658 local terms energy: -653.402573 where: bonds (distance) C4'-P energy: -127.013 bonds (distance) P-C4' energy: -108.612 flat angles C4'-P-C4' energy: -133.115 flat angles P-C4'-P energy: -95.900 tors. eta vs tors. theta energy: -188.763 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2017.826960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.826960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.854912 (E_RNA) where: Base-Base interactions energy: -1386.796 where: short stacking energy: -583.041 Base-Backbone interact. energy: 0.040 local terms energy: -633.099130 where: bonds (distance) C4'-P energy: -99.514 bonds (distance) P-C4' energy: -132.297 flat angles C4'-P-C4' energy: -128.461 flat angles P-C4'-P energy: -99.400 tors. eta vs tors. theta energy: -173.428 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1938.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.065931 (E_RNA) where: Base-Base interactions energy: -1334.825 where: short stacking energy: -565.696 Base-Backbone interact. energy: -1.833 local terms energy: -603.407564 where: bonds (distance) C4'-P energy: -109.538 bonds (distance) P-C4' energy: -116.170 flat angles C4'-P-C4' energy: -119.031 flat angles P-C4'-P energy: -84.350 tors. eta vs tors. theta energy: -174.319 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1856.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.925744 (E_RNA) where: Base-Base interactions energy: -1276.900 where: short stacking energy: -531.649 Base-Backbone interact. energy: -2.869 local terms energy: -578.157271 where: bonds (distance) C4'-P energy: -96.840 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -127.108 flat angles P-C4'-P energy: -93.911 tors. eta vs tors. theta energy: -146.835 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. 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: -1870.314131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.314131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.523350 (E_RNA) where: Base-Base interactions energy: -1288.702 where: short stacking energy: -523.686 Base-Backbone interact. energy: -1.923 local terms energy: -586.897661 where: bonds (distance) C4'-P energy: -112.604 bonds (distance) P-C4' energy: -109.750 flat angles C4'-P-C4' energy: -130.431 flat angles P-C4'-P energy: -72.440 tors. eta vs tors. theta energy: -161.673 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1707.479097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.479097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.739330 (E_RNA) where: Base-Base interactions energy: -1152.656 where: short stacking energy: -486.702 Base-Backbone interact. energy: -1.595 local terms energy: -557.488578 where: bonds (distance) C4'-P energy: -95.027 bonds (distance) P-C4' energy: -100.728 flat angles C4'-P-C4' energy: -130.195 flat angles P-C4'-P energy: -79.646 tors. eta vs tors. theta energy: -151.893 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1660.568414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.568414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.457965 (E_RNA) where: Base-Base interactions energy: -1178.817 where: short stacking energy: -465.462 Base-Backbone interact. energy: -2.850 local terms energy: -482.791382 where: bonds (distance) C4'-P energy: -83.217 bonds (distance) P-C4' energy: -95.954 flat angles C4'-P-C4' energy: -113.017 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -126.901 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2305.307658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.307658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.084902 (E_RNA) where: Base-Base interactions energy: -1590.967 where: short stacking energy: -649.890 Base-Backbone interact. energy: -5.215 local terms energy: -710.902272 where: bonds (distance) C4'-P energy: -125.255 bonds (distance) P-C4' energy: -125.688 flat angles C4'-P-C4' energy: -144.791 flat angles P-C4'-P energy: -105.641 tors. eta vs tors. theta energy: -209.527 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2212.404305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.404305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.815908 (E_RNA) where: Base-Base interactions energy: -1533.139 where: short stacking energy: -663.124 Base-Backbone interact. energy: -3.973 local terms energy: -676.703269 where: bonds (distance) C4'-P energy: -119.539 bonds (distance) P-C4' energy: -128.440 flat angles C4'-P-C4' energy: -147.546 flat angles P-C4'-P energy: -86.509 tors. eta vs tors. theta energy: -194.670 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2119.141647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.023748 (E_RNA) where: Base-Base interactions energy: -1463.783 where: short stacking energy: -628.080 Base-Backbone interact. energy: -3.453 local terms energy: -653.787657 where: bonds (distance) C4'-P energy: -116.733 bonds (distance) P-C4' energy: -128.471 flat angles C4'-P-C4' energy: -135.828 flat angles P-C4'-P energy: -84.231 tors. eta vs tors. theta energy: -188.524 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2112.041376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.041376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.343999 (E_RNA) where: Base-Base interactions energy: -1462.862 where: short stacking energy: -612.012 Base-Backbone interact. energy: -2.969 local terms energy: -648.513010 where: bonds (distance) C4'-P energy: -107.861 bonds (distance) P-C4' energy: -114.278 flat angles C4'-P-C4' energy: -138.125 flat angles P-C4'-P energy: -98.050 tors. eta vs tors. theta energy: -190.199 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2028.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.432030 (E_RNA) where: Base-Base interactions energy: -1408.597 where: short stacking energy: -594.222 Base-Backbone interact. energy: -0.928 local terms energy: -620.907145 where: bonds (distance) C4'-P energy: -114.474 bonds (distance) P-C4' energy: -112.559 flat angles C4'-P-C4' energy: -131.097 flat angles P-C4'-P energy: -82.140 tors. eta vs tors. theta energy: -180.639 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1934.280599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.280599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.874239 (E_RNA) where: Base-Base interactions energy: -1330.059 where: short stacking energy: -564.915 Base-Backbone interact. energy: -3.702 local terms energy: -603.113648 where: bonds (distance) C4'-P energy: -94.282 bonds (distance) P-C4' energy: -117.140 flat angles C4'-P-C4' energy: -129.739 flat angles P-C4'-P energy: -93.881 tors. eta vs tors. theta energy: -168.072 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1834.102209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.102209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.236638 (E_RNA) where: Base-Base interactions energy: -1287.120 where: short stacking energy: -539.051 Base-Backbone interact. energy: -3.191 local terms energy: -545.925608 where: bonds (distance) C4'-P energy: -93.107 bonds (distance) P-C4' energy: -94.955 flat angles C4'-P-C4' energy: -120.742 flat angles P-C4'-P energy: -82.605 tors. eta vs tors. theta energy: -154.516 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1825.649994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.649994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.038667 (E_RNA) where: Base-Base interactions energy: -1290.180 where: short stacking energy: -532.254 Base-Backbone interact. energy: 1.400 local terms energy: -539.257829 where: bonds (distance) C4'-P energy: -100.336 bonds (distance) P-C4' energy: -94.611 flat angles C4'-P-C4' energy: -114.415 flat angles P-C4'-P energy: -73.695 tors. eta vs tors. theta energy: -156.201 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1671.423170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.026418 (E_RNA) where: Base-Base interactions energy: -1158.502 where: short stacking energy: -457.184 Base-Backbone interact. energy: -3.602 local terms energy: -515.921447 where: bonds (distance) C4'-P energy: -84.738 bonds (distance) P-C4' energy: -119.570 flat angles C4'-P-C4' energy: -119.525 flat angles P-C4'-P energy: -67.087 tors. eta vs tors. theta energy: -125.003 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1662.331971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.331971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.746303 (E_RNA) where: Base-Base interactions energy: -1178.431 where: short stacking energy: -498.003 Base-Backbone interact. energy: -2.522 local terms energy: -485.793811 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -99.672 flat angles C4'-P-C4' energy: -115.075 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -146.097 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2294.974922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.974922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.715440 (E_RNA) where: Base-Base interactions energy: -1593.816 where: short stacking energy: -674.902 Base-Backbone interact. energy: 0.510 local terms energy: -703.409888 where: bonds (distance) C4'-P energy: -115.658 bonds (distance) P-C4' energy: -137.762 flat angles C4'-P-C4' energy: -142.825 flat angles P-C4'-P energy: -104.081 tors. eta vs tors. theta energy: -203.085 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2194.634440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.634440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.190089 (E_RNA) where: Base-Base interactions energy: -1529.916 where: short stacking energy: -648.100 Base-Backbone interact. energy: -2.250 local terms energy: -664.023462 where: bonds (distance) C4'-P energy: -101.026 bonds (distance) P-C4' energy: -125.393 flat angles C4'-P-C4' energy: -150.321 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -197.561 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2136.609608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.609608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.888319 (E_RNA) where: Base-Base interactions energy: -1495.076 where: short stacking energy: -608.058 Base-Backbone interact. energy: -2.347 local terms energy: -640.465351 where: bonds (distance) C4'-P energy: -120.385 bonds (distance) P-C4' energy: -118.947 flat angles C4'-P-C4' energy: -129.850 flat angles P-C4'-P energy: -95.477 tors. eta vs tors. theta energy: -175.806 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2087.021627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.021627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.332870 (E_RNA) where: Base-Base interactions energy: -1418.990 where: short stacking energy: -608.402 Base-Backbone interact. energy: -1.284 local terms energy: -669.058613 where: bonds (distance) C4'-P energy: -114.476 bonds (distance) P-C4' energy: -107.918 flat angles C4'-P-C4' energy: -143.011 flat angles P-C4'-P energy: -96.302 tors. eta vs tors. theta energy: -207.351 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2078.347836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.347836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.544020 (E_RNA) where: Base-Base interactions energy: -1432.229 where: short stacking energy: -602.436 Base-Backbone interact. energy: 0.313 local terms energy: -648.627683 where: bonds (distance) C4'-P energy: -105.670 bonds (distance) P-C4' energy: -108.688 flat angles C4'-P-C4' energy: -139.491 flat angles P-C4'-P energy: -99.856 tors. eta vs tors. theta energy: -194.921 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1917.783833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.783833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.220379 (E_RNA) where: Base-Base interactions energy: -1304.961 where: short stacking energy: -535.792 Base-Backbone interact. energy: 1.360 local terms energy: -615.618997 where: bonds (distance) C4'-P energy: -104.227 bonds (distance) P-C4' energy: -121.522 flat angles C4'-P-C4' energy: -131.694 flat angles P-C4'-P energy: -90.622 tors. eta vs tors. theta energy: -167.555 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1821.608364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.608364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.789956 (E_RNA) where: Base-Base interactions energy: -1251.005 where: short stacking energy: -532.790 Base-Backbone interact. energy: 0.821 local terms energy: -575.606186 where: bonds (distance) C4'-P energy: -104.065 bonds (distance) P-C4' energy: -116.061 flat angles C4'-P-C4' energy: -120.336 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -145.039 Dist. restrs. and SS energy: 4.182 (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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1840.905475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.905475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.392270 (E_RNA) where: Base-Base interactions energy: -1317.030 where: short stacking energy: -503.027 Base-Backbone interact. energy: -2.568 local terms energy: -522.794350 where: bonds (distance) C4'-P energy: -98.040 bonds (distance) P-C4' energy: -102.529 flat angles C4'-P-C4' energy: -109.939 flat angles P-C4'-P energy: -69.587 tors. eta vs tors. theta energy: -142.699 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1691.385067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.385067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.841390 (E_RNA) where: Base-Base interactions energy: -1186.849 where: short stacking energy: -489.925 Base-Backbone interact. energy: -1.359 local terms energy: -510.633096 where: bonds (distance) C4'-P energy: -89.973 bonds (distance) P-C4' energy: -93.414 flat angles C4'-P-C4' energy: -105.363 flat angles P-C4'-P energy: -80.853 tors. eta vs tors. theta energy: -141.029 Dist. restrs. and SS energy: 7.456 (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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1571.771958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.771958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.335372 (E_RNA) where: Base-Base interactions energy: -1077.118 where: short stacking energy: -428.117 Base-Backbone interact. energy: -4.105 local terms energy: -500.112417 where: bonds (distance) C4'-P energy: -99.411 bonds (distance) P-C4' energy: -105.044 flat angles C4'-P-C4' energy: -111.910 flat angles P-C4'-P energy: -64.391 tors. eta vs tors. theta energy: -119.357 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2293.009371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.009371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.548838 (E_RNA) where: Base-Base interactions energy: -1608.788 where: short stacking energy: -666.922 Base-Backbone interact. energy: -5.116 local terms energy: -681.645054 where: bonds (distance) C4'-P energy: -114.721 bonds (distance) P-C4' energy: -127.275 flat angles C4'-P-C4' energy: -137.358 flat angles P-C4'-P energy: -93.259 tors. eta vs tors. theta energy: -209.032 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2195.788401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.788401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.332564 (E_RNA) where: Base-Base interactions energy: -1513.718 where: short stacking energy: -642.347 Base-Backbone interact. energy: -4.982 local terms energy: -678.632756 where: bonds (distance) C4'-P energy: -122.460 bonds (distance) P-C4' energy: -120.322 flat angles C4'-P-C4' energy: -136.037 flat angles P-C4'-P energy: -98.399 tors. eta vs tors. theta energy: -201.416 Dist. restrs. and SS energy: 1.544 (S_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: -2130.365793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.365793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.762356 (E_RNA) where: Base-Base interactions energy: -1480.049 where: short stacking energy: -621.305 Base-Backbone interact. energy: -2.881 local terms energy: -648.832709 where: bonds (distance) C4'-P energy: -118.144 bonds (distance) P-C4' energy: -117.903 flat angles C4'-P-C4' energy: -140.697 flat angles P-C4'-P energy: -83.075 tors. eta vs tors. theta energy: -189.013 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2120.367007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.367007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.553493 (E_RNA) where: Base-Base interactions energy: -1476.187 where: short stacking energy: -629.093 Base-Backbone interact. energy: -1.937 local terms energy: -643.429431 where: bonds (distance) C4'-P energy: -103.437 bonds (distance) P-C4' energy: -128.253 flat angles C4'-P-C4' energy: -125.046 flat angles P-C4'-P energy: -88.129 tors. eta vs tors. theta energy: -198.564 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2046.940459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.940459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.014737 (E_RNA) where: Base-Base interactions energy: -1437.448 where: short stacking energy: -606.413 Base-Backbone interact. energy: 0.757 local terms energy: -612.324116 where: bonds (distance) C4'-P energy: -105.774 bonds (distance) P-C4' energy: -111.336 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -92.025 tors. eta vs tors. theta energy: -184.350 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1919.051091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.051091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.046997 (E_RNA) where: Base-Base interactions energy: -1323.733 where: short stacking energy: -552.771 Base-Backbone interact. energy: 0.455 local terms energy: -597.768471 where: bonds (distance) C4'-P energy: -106.040 bonds (distance) P-C4' energy: -108.024 flat angles C4'-P-C4' energy: -134.516 flat angles P-C4'-P energy: -89.168 tors. eta vs tors. theta energy: -160.020 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1856.221212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.221212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.235587 (E_RNA) where: Base-Base interactions energy: -1278.700 where: short stacking energy: -543.482 Base-Backbone interact. energy: -3.539 local terms energy: -576.996716 where: bonds (distance) C4'-P energy: -92.442 bonds (distance) P-C4' energy: -103.186 flat angles C4'-P-C4' energy: -130.037 flat angles P-C4'-P energy: -86.946 tors. eta vs tors. theta energy: -164.386 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1804.794495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.794495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.690061 (E_RNA) where: Base-Base interactions energy: -1248.589 where: short stacking energy: -526.291 Base-Backbone interact. energy: -0.717 local terms energy: -558.383750 where: bonds (distance) C4'-P energy: -107.837 bonds (distance) P-C4' energy: -92.880 flat angles C4'-P-C4' energy: -130.527 flat angles P-C4'-P energy: -83.130 tors. eta vs tors. theta energy: -144.011 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1728.803253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.803253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.769113 (E_RNA) where: Base-Base interactions energy: -1177.863 where: short stacking energy: -500.316 Base-Backbone interact. energy: -2.206 local terms energy: -553.699509 where: bonds (distance) C4'-P energy: -99.666 bonds (distance) P-C4' energy: -97.418 flat angles C4'-P-C4' energy: -133.124 flat angles P-C4'-P energy: -73.522 tors. eta vs tors. theta energy: -149.970 Dist. restrs. and SS energy: 4.966 (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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1623.125902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.125902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.564914 (E_RNA) where: Base-Base interactions energy: -1147.753 where: short stacking energy: -467.835 Base-Backbone interact. energy: 2.340 local terms energy: -481.152347 where: bonds (distance) C4'-P energy: -95.733 bonds (distance) P-C4' energy: -84.861 flat angles C4'-P-C4' energy: -108.492 flat angles P-C4'-P energy: -75.370 tors. eta vs tors. theta energy: -116.696 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2302.380452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.380452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.164267 (E_RNA) where: Base-Base interactions energy: -1591.410 where: short stacking energy: -659.326 Base-Backbone interact. energy: -1.000 local terms energy: -710.753996 where: bonds (distance) C4'-P energy: -131.086 bonds (distance) P-C4' energy: -121.601 flat angles C4'-P-C4' energy: -144.964 flat angles P-C4'-P energy: -97.083 tors. eta vs tors. theta energy: -216.020 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2211.565626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.565626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.668946 (E_RNA) where: Base-Base interactions energy: -1533.469 where: short stacking energy: -656.863 Base-Backbone interact. energy: -3.050 local terms energy: -676.149821 where: bonds (distance) C4'-P energy: -113.801 bonds (distance) P-C4' energy: -124.138 flat angles C4'-P-C4' energy: -144.837 flat angles P-C4'-P energy: -98.586 tors. eta vs tors. theta energy: -194.787 Dist. restrs. and SS energy: 1.103 (S_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: -2137.803130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.803130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.993868 (E_RNA) where: Base-Base interactions energy: -1482.044 where: short stacking energy: -639.710 Base-Backbone interact. energy: -1.098 local terms energy: -655.852167 where: bonds (distance) C4'-P energy: -101.013 bonds (distance) P-C4' energy: -121.466 flat angles C4'-P-C4' energy: -142.244 flat angles P-C4'-P energy: -94.561 tors. eta vs tors. theta energy: -196.568 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2098.414023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.414023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.037723 (E_RNA) where: Base-Base interactions energy: -1446.058 where: short stacking energy: -611.663 Base-Backbone interact. energy: 0.357 local terms energy: -655.337495 where: bonds (distance) C4'-P energy: -127.582 bonds (distance) P-C4' energy: -121.478 flat angles C4'-P-C4' energy: -141.226 flat angles P-C4'-P energy: -81.915 tors. eta vs tors. theta energy: -183.137 Dist. restrs. and SS energy: 2.624 (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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2037.097580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.097580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.752375 (E_RNA) where: Base-Base interactions energy: -1422.885 where: short stacking energy: -606.133 Base-Backbone interact. energy: -1.169 local terms energy: -614.699293 where: bonds (distance) C4'-P energy: -94.458 bonds (distance) P-C4' energy: -110.647 flat angles C4'-P-C4' energy: -131.197 flat angles P-C4'-P energy: -85.838 tors. eta vs tors. theta energy: -192.559 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1957.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.322157 (E_RNA) where: Base-Base interactions energy: -1365.196 where: short stacking energy: -578.604 Base-Backbone interact. energy: -0.077 local terms energy: -594.048583 where: bonds (distance) C4'-P energy: -99.523 bonds (distance) P-C4' energy: -105.525 flat angles C4'-P-C4' energy: -126.146 flat angles P-C4'-P energy: -81.472 tors. eta vs tors. theta energy: -181.383 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1845.253937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.253937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.001869 (E_RNA) where: Base-Base interactions energy: -1266.173 where: short stacking energy: -527.683 Base-Backbone interact. energy: 1.770 local terms energy: -583.599261 where: bonds (distance) C4'-P energy: -107.260 bonds (distance) P-C4' energy: -104.634 flat angles C4'-P-C4' energy: -134.831 flat angles P-C4'-P energy: -78.114 tors. eta vs tors. theta energy: -158.761 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1757.905737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.905737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.912309 (E_RNA) where: Base-Base interactions energy: -1224.302 where: short stacking energy: -539.075 Base-Backbone interact. energy: -1.239 local terms energy: -536.371407 where: bonds (distance) C4'-P energy: -96.974 bonds (distance) P-C4' energy: -85.452 flat angles C4'-P-C4' energy: -121.057 flat angles P-C4'-P energy: -80.775 tors. eta vs tors. theta energy: -152.114 Dist. restrs. and SS energy: 4.007 (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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1704.486039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.486039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.428770 (E_RNA) where: Base-Base interactions energy: -1201.854 where: short stacking energy: -484.279 Base-Backbone interact. energy: -2.193 local terms energy: -503.381802 where: bonds (distance) C4'-P energy: -89.806 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -103.668 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -139.331 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1595.347393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.347393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.026539 (E_RNA) where: Base-Base interactions energy: -1116.051 where: short stacking energy: -454.916 Base-Backbone interact. energy: -2.874 local terms energy: -479.101571 where: bonds (distance) C4'-P energy: -90.933 bonds (distance) P-C4' energy: -87.929 flat angles C4'-P-C4' energy: -110.414 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -118.788 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2311.623799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.623799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.733274 (E_RNA) where: Base-Base interactions energy: -1601.287 where: short stacking energy: -654.531 Base-Backbone interact. energy: -1.271 local terms energy: -710.175428 where: bonds (distance) C4'-P energy: -119.256 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -156.589 flat angles P-C4'-P energy: -108.294 tors. eta vs tors. theta energy: -197.621 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2222.315638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.315638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.569202 (E_RNA) where: Base-Base interactions energy: -1531.035 where: short stacking energy: -654.737 Base-Backbone interact. energy: -2.942 local terms energy: -689.592361 where: bonds (distance) C4'-P energy: -120.225 bonds (distance) P-C4' energy: -127.436 flat angles C4'-P-C4' energy: -142.157 flat angles P-C4'-P energy: -101.162 tors. eta vs tors. theta energy: -198.613 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2148.868278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.868278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.644174 (E_RNA) where: Base-Base interactions energy: -1483.369 where: short stacking energy: -644.723 Base-Backbone interact. energy: -0.736 local terms energy: -666.539423 where: bonds (distance) C4'-P energy: -119.168 bonds (distance) P-C4' energy: -113.022 flat angles C4'-P-C4' energy: -142.045 flat angles P-C4'-P energy: -100.566 tors. eta vs tors. theta energy: -191.737 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2107.837894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.837894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.934993 (E_RNA) where: Base-Base interactions energy: -1457.646 where: short stacking energy: -602.578 Base-Backbone interact. energy: -4.112 local terms energy: -649.176737 where: bonds (distance) C4'-P energy: -109.010 bonds (distance) P-C4' energy: -131.519 flat angles C4'-P-C4' energy: -133.514 flat angles P-C4'-P energy: -95.778 tors. eta vs tors. theta energy: -179.356 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2023.867983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.867983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.445247 (E_RNA) where: Base-Base interactions energy: -1388.130 where: short stacking energy: -576.647 Base-Backbone interact. energy: 0.664 local terms energy: -637.978771 where: bonds (distance) C4'-P energy: -109.638 bonds (distance) P-C4' energy: -112.411 flat angles C4'-P-C4' energy: -135.955 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -187.175 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1950.340807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.340807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.341134 (E_RNA) where: Base-Base interactions energy: -1363.002 where: short stacking energy: -594.226 Base-Backbone interact. energy: -1.614 local terms energy: -587.725134 where: bonds (distance) C4'-P energy: -100.226 bonds (distance) P-C4' energy: -107.989 flat angles C4'-P-C4' energy: -125.621 flat angles P-C4'-P energy: -89.003 tors. eta vs tors. theta energy: -164.887 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1838.447038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.447038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.579917 (E_RNA) where: Base-Base interactions energy: -1271.388 where: short stacking energy: -535.653 Base-Backbone interact. energy: -4.075 local terms energy: -567.117549 where: bonds (distance) C4'-P energy: -91.497 bonds (distance) P-C4' energy: -111.810 flat angles C4'-P-C4' energy: -122.727 flat angles P-C4'-P energy: -85.169 tors. eta vs tors. theta energy: -155.915 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1770.021830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.021830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.373216 (E_RNA) where: Base-Base interactions energy: -1250.596 where: short stacking energy: -512.342 Base-Backbone interact. energy: -3.729 local terms energy: -518.048982 where: bonds (distance) C4'-P energy: -106.831 bonds (distance) P-C4' energy: -97.702 flat angles C4'-P-C4' energy: -101.722 flat angles P-C4'-P energy: -71.556 tors. eta vs tors. theta energy: -140.238 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1720.749127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.580043 (E_RNA) where: Base-Base interactions energy: -1195.195 where: short stacking energy: -503.911 Base-Backbone interact. energy: -5.141 local terms energy: -524.244433 where: bonds (distance) C4'-P energy: -97.435 bonds (distance) P-C4' energy: -96.439 flat angles C4'-P-C4' energy: -106.206 flat angles P-C4'-P energy: -80.130 tors. eta vs tors. theta energy: -144.035 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1697.465335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.465335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.114155 (E_RNA) where: Base-Base interactions energy: -1164.719 where: short stacking energy: -482.258 Base-Backbone interact. energy: -0.107 local terms energy: -537.287795 where: bonds (distance) C4'-P energy: -90.188 bonds (distance) P-C4' energy: -126.849 flat angles C4'-P-C4' energy: -108.888 flat angles P-C4'-P energy: -66.985 tors. eta vs tors. theta energy: -144.378 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2291.603783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.523955 (E_RNA) where: Base-Base interactions energy: -1590.647 where: short stacking energy: -652.901 Base-Backbone interact. energy: -5.942 local terms energy: -695.934713 where: bonds (distance) C4'-P energy: -114.050 bonds (distance) P-C4' energy: -132.144 flat angles C4'-P-C4' energy: -152.102 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -205.293 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2217.995668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.995668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.254425 (E_RNA) where: Base-Base interactions energy: -1564.170 where: short stacking energy: -662.720 Base-Backbone interact. energy: -0.186 local terms energy: -654.898346 where: bonds (distance) C4'-P energy: -111.916 bonds (distance) P-C4' energy: -108.807 flat angles C4'-P-C4' energy: -137.456 flat angles P-C4'-P energy: -89.342 tors. eta vs tors. theta energy: -207.377 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2143.534040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.534040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.881113 (E_RNA) where: Base-Base interactions energy: -1499.297 where: short stacking energy: -648.716 Base-Backbone interact. energy: -0.880 local terms energy: -644.704405 where: bonds (distance) C4'-P energy: -111.240 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -152.451 flat angles P-C4'-P energy: -87.617 tors. eta vs tors. theta energy: -189.049 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2116.325490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.325490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.274316 (E_RNA) where: Base-Base interactions energy: -1480.588 where: short stacking energy: -631.680 Base-Backbone interact. energy: -0.314 local terms energy: -638.372198 where: bonds (distance) C4'-P energy: -106.676 bonds (distance) P-C4' energy: -120.918 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -89.518 tors. eta vs tors. theta energy: -178.274 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2040.005441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.648107 (E_RNA) where: Base-Base interactions energy: -1398.518 where: short stacking energy: -594.817 Base-Backbone interact. energy: 1.474 local terms energy: -645.604763 where: bonds (distance) C4'-P energy: -113.560 bonds (distance) P-C4' energy: -108.737 flat angles C4'-P-C4' energy: -141.733 flat angles P-C4'-P energy: -96.675 tors. eta vs tors. theta energy: -184.899 Dist. restrs. and SS energy: 2.643 (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: 275 Temperature: 1.150000 Total energy: -1890.456152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.456152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.797095 (E_RNA) where: Base-Base interactions energy: -1305.248 where: short stacking energy: -555.317 Base-Backbone interact. energy: -0.023 local terms energy: -587.525593 where: bonds (distance) C4'-P energy: -107.333 bonds (distance) P-C4' energy: -106.500 flat angles C4'-P-C4' energy: -135.244 flat angles P-C4'-P energy: -73.880 tors. eta vs tors. theta energy: -164.568 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1874.421979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.421979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.392756 (E_RNA) where: Base-Base interactions energy: -1308.203 where: short stacking energy: -528.955 Base-Backbone interact. energy: 3.611 local terms energy: -572.800564 where: bonds (distance) C4'-P energy: -98.430 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -121.159 flat angles P-C4'-P energy: -93.097 tors. eta vs tors. theta energy: -166.728 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1740.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.763316 (E_RNA) where: Base-Base interactions energy: -1180.165 where: short stacking energy: -497.523 Base-Backbone interact. energy: -3.581 local terms energy: -561.017226 where: bonds (distance) C4'-P energy: -114.776 bonds (distance) P-C4' energy: -99.104 flat angles C4'-P-C4' energy: -124.833 flat angles P-C4'-P energy: -81.102 tors. eta vs tors. theta energy: -141.202 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1688.520658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.520658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.686723 (E_RNA) where: Base-Base interactions energy: -1186.124 where: short stacking energy: -485.706 Base-Backbone interact. energy: -2.923 local terms energy: -503.640084 where: bonds (distance) C4'-P energy: -93.455 bonds (distance) P-C4' energy: -102.428 flat angles C4'-P-C4' energy: -110.265 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -140.153 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1688.556679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.556679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.738118 (E_RNA) where: Base-Base interactions energy: -1157.350 where: short stacking energy: -485.782 Base-Backbone interact. energy: 5.609 local terms energy: -538.996224 where: bonds (distance) C4'-P energy: -114.583 bonds (distance) P-C4' energy: -98.292 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -69.508 tors. eta vs tors. theta energy: -132.437 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2317.901127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.901127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.824368 (E_RNA) where: Base-Base interactions energy: -1621.033 where: short stacking energy: -664.718 Base-Backbone interact. energy: -2.453 local terms energy: -697.338548 where: bonds (distance) C4'-P energy: -107.073 bonds (distance) P-C4' energy: -127.004 flat angles C4'-P-C4' energy: -146.155 flat angles P-C4'-P energy: -112.484 tors. eta vs tors. theta energy: -204.622 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2225.876674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.876674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.483341 (E_RNA) where: Base-Base interactions energy: -1537.934 where: short stacking energy: -659.201 Base-Backbone interact. energy: -1.939 local terms energy: -687.610787 where: bonds (distance) C4'-P energy: -130.358 bonds (distance) P-C4' energy: -130.211 flat angles C4'-P-C4' energy: -139.999 flat angles P-C4'-P energy: -90.286 tors. eta vs tors. theta energy: -196.756 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2129.069801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.069801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.930609 (E_RNA) where: Base-Base interactions energy: -1464.836 where: short stacking energy: -608.276 Base-Backbone interact. energy: -2.126 local terms energy: -663.968625 where: bonds (distance) C4'-P energy: -126.690 bonds (distance) P-C4' energy: -116.121 flat angles C4'-P-C4' energy: -136.894 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -186.759 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2091.949245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.949245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.048805 (E_RNA) where: Base-Base interactions energy: -1443.776 where: short stacking energy: -624.562 Base-Backbone interact. energy: -1.257 local terms energy: -649.015563 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -124.997 flat angles C4'-P-C4' energy: -131.547 flat angles P-C4'-P energy: -96.510 tors. eta vs tors. theta energy: -187.769 Dist. restrs. and SS energy: 2.100 (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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2043.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.625719 (E_RNA) where: Base-Base interactions energy: -1417.016 where: short stacking energy: -604.588 Base-Backbone interact. energy: -1.643 local terms energy: -626.967220 where: bonds (distance) C4'-P energy: -120.705 bonds (distance) P-C4' energy: -107.037 flat angles C4'-P-C4' energy: -129.951 flat angles P-C4'-P energy: -83.532 tors. eta vs tors. theta energy: -185.742 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1950.588925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.588925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.063079 (E_RNA) where: Base-Base interactions energy: -1335.387 where: short stacking energy: -576.080 Base-Backbone interact. energy: -2.405 local terms energy: -614.270461 where: bonds (distance) C4'-P energy: -109.046 bonds (distance) P-C4' energy: -123.448 flat angles C4'-P-C4' energy: -139.825 flat angles P-C4'-P energy: -71.849 tors. eta vs tors. theta energy: -170.102 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1813.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.769069 (E_RNA) where: Base-Base interactions energy: -1248.800 where: short stacking energy: -525.718 Base-Backbone interact. energy: 3.337 local terms energy: -570.305564 where: bonds (distance) C4'-P energy: -104.428 bonds (distance) P-C4' energy: -109.616 flat angles C4'-P-C4' energy: -124.356 flat angles P-C4'-P energy: -82.781 tors. eta vs tors. theta energy: -149.125 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1779.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.103311 (E_RNA) where: Base-Base interactions energy: -1269.847 where: short stacking energy: -536.960 Base-Backbone interact. energy: 1.277 local terms energy: -513.534039 where: bonds (distance) C4'-P energy: -76.774 bonds (distance) P-C4' energy: -90.891 flat angles C4'-P-C4' energy: -126.547 flat angles P-C4'-P energy: -70.910 tors. eta vs tors. theta energy: -148.412 Dist. restrs. and SS energy: 2.869 (S_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: 276 Temperature: 1.300000 Total energy: -1683.184599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.184599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.743991 (E_RNA) where: Base-Base interactions energy: -1177.439 where: short stacking energy: -502.269 Base-Backbone interact. energy: -1.362 local terms energy: -512.943512 where: bonds (distance) C4'-P energy: -102.359 bonds (distance) P-C4' energy: -89.315 flat angles C4'-P-C4' energy: -115.773 flat angles P-C4'-P energy: -77.695 tors. eta vs tors. theta energy: -127.801 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1659.366585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.366585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.646387 (E_RNA) where: Base-Base interactions energy: -1161.904 where: short stacking energy: -491.892 Base-Backbone interact. energy: 0.912 local terms energy: -505.655227 where: bonds (distance) C4'-P energy: -93.317 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -104.480 flat angles P-C4'-P energy: -85.497 tors. eta vs tors. theta energy: -135.785 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2293.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.886954 (E_RNA) where: Base-Base interactions energy: -1590.410 where: short stacking energy: -663.965 Base-Backbone interact. energy: -0.947 local terms energy: -703.530426 where: bonds (distance) C4'-P energy: -126.780 bonds (distance) P-C4' energy: -120.242 flat angles C4'-P-C4' energy: -149.402 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -201.560 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2200.949423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.949423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.076018 (E_RNA) where: Base-Base interactions energy: -1541.361 where: short stacking energy: -647.264 Base-Backbone interact. energy: 0.613 local terms energy: -664.328249 where: bonds (distance) C4'-P energy: -123.192 bonds (distance) P-C4' energy: -111.215 flat angles C4'-P-C4' energy: -142.963 flat angles P-C4'-P energy: -86.797 tors. eta vs tors. theta energy: -200.161 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2140.085499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.085499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.319868 (E_RNA) where: Base-Base interactions energy: -1463.745 where: short stacking energy: -624.201 Base-Backbone interact. energy: 3.041 local terms energy: -680.616713 where: bonds (distance) C4'-P energy: -122.587 bonds (distance) P-C4' energy: -115.086 flat angles C4'-P-C4' energy: -140.183 flat angles P-C4'-P energy: -105.124 tors. eta vs tors. theta energy: -197.637 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2078.662334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.662334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.204927 (E_RNA) where: Base-Base interactions energy: -1420.138 where: short stacking energy: -619.048 Base-Backbone interact. energy: -1.655 local terms energy: -659.411727 where: bonds (distance) C4'-P energy: -122.527 bonds (distance) P-C4' energy: -114.616 flat angles C4'-P-C4' energy: -143.800 flat angles P-C4'-P energy: -94.626 tors. eta vs tors. theta energy: -183.843 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2049.159183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.159183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.333332 (E_RNA) where: Base-Base interactions energy: -1403.659 where: short stacking energy: -599.739 Base-Backbone interact. energy: -3.492 local terms energy: -645.182876 where: bonds (distance) C4'-P energy: -108.599 bonds (distance) P-C4' energy: -118.372 flat angles C4'-P-C4' energy: -141.913 flat angles P-C4'-P energy: -88.437 tors. eta vs tors. theta energy: -187.861 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1924.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.257606 (E_RNA) where: Base-Base interactions energy: -1313.106 where: short stacking energy: -568.199 Base-Backbone interact. energy: -2.078 local terms energy: -614.074159 where: bonds (distance) C4'-P energy: -116.664 bonds (distance) P-C4' energy: -122.014 flat angles C4'-P-C4' energy: -125.790 flat angles P-C4'-P energy: -81.983 tors. eta vs tors. theta energy: -167.624 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1774.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.311134 (E_RNA) where: Base-Base interactions energy: -1229.020 where: short stacking energy: -508.043 Base-Backbone interact. energy: 3.210 local terms energy: -551.501047 where: bonds (distance) C4'-P energy: -113.707 bonds (distance) P-C4' energy: -116.497 flat angles C4'-P-C4' energy: -116.931 flat angles P-C4'-P energy: -67.526 tors. eta vs tors. theta energy: -136.840 Dist. restrs. and SS energy: 2.677 (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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1822.675572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.675572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.788716 (E_RNA) where: Base-Base interactions energy: -1284.983 where: short stacking energy: -529.326 Base-Backbone interact. energy: -0.189 local terms energy: -540.616847 where: bonds (distance) C4'-P energy: -82.437 bonds (distance) P-C4' energy: -121.376 flat angles C4'-P-C4' energy: -109.117 flat angles P-C4'-P energy: -71.229 tors. eta vs tors. theta energy: -156.458 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1668.132501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.132501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.927673 (E_RNA) where: Base-Base interactions energy: -1166.557 where: short stacking energy: -453.745 Base-Backbone interact. energy: -1.628 local terms energy: -505.743136 where: bonds (distance) C4'-P energy: -103.291 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -112.524 flat angles P-C4'-P energy: -77.064 tors. eta vs tors. theta energy: -105.416 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1656.900945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.900945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.345213 (E_RNA) where: Base-Base interactions energy: -1167.700 where: short stacking energy: -484.146 Base-Backbone interact. energy: 0.617 local terms energy: -492.262305 where: bonds (distance) C4'-P energy: -82.231 bonds (distance) P-C4' energy: -109.868 flat angles C4'-P-C4' energy: -114.737 flat angles P-C4'-P energy: -63.984 tors. eta vs tors. theta energy: -121.443 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2310.186547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.186547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.267581 (E_RNA) where: Base-Base interactions energy: -1592.802 where: short stacking energy: -675.962 Base-Backbone interact. energy: -1.655 local terms energy: -716.810370 where: bonds (distance) C4'-P energy: -128.167 bonds (distance) P-C4' energy: -134.248 flat angles C4'-P-C4' energy: -148.471 flat angles P-C4'-P energy: -100.698 tors. eta vs tors. theta energy: -205.226 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2229.310405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.310405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.042362 (E_RNA) where: Base-Base interactions energy: -1518.451 where: short stacking energy: -653.380 Base-Backbone interact. energy: -1.835 local terms energy: -710.755740 where: bonds (distance) C4'-P energy: -112.440 bonds (distance) P-C4' energy: -133.026 flat angles C4'-P-C4' energy: -157.215 flat angles P-C4'-P energy: -100.137 tors. eta vs tors. theta energy: -207.937 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2143.195821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.195821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.625917 (E_RNA) where: Base-Base interactions energy: -1484.861 where: short stacking energy: -646.063 Base-Backbone interact. energy: -0.030 local terms energy: -660.734448 where: bonds (distance) C4'-P energy: -120.175 bonds (distance) P-C4' energy: -118.452 flat angles C4'-P-C4' energy: -140.764 flat angles P-C4'-P energy: -98.209 tors. eta vs tors. theta energy: -183.134 Dist. restrs. and SS energy: 2.430 (S_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: 278 Temperature: 1.050000 Total energy: -2096.001894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.001894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.198167 (E_RNA) where: Base-Base interactions energy: -1474.663 where: short stacking energy: -611.647 Base-Backbone interact. energy: -3.143 local terms energy: -620.391501 where: bonds (distance) C4'-P energy: -111.446 bonds (distance) P-C4' energy: -109.576 flat angles C4'-P-C4' energy: -130.112 flat angles P-C4'-P energy: -92.764 tors. eta vs tors. theta energy: -176.493 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2086.520515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.520515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.103935 (E_RNA) where: Base-Base interactions energy: -1457.845 where: short stacking energy: -622.718 Base-Backbone interact. energy: -1.566 local terms energy: -629.692944 where: bonds (distance) C4'-P energy: -119.167 bonds (distance) P-C4' energy: -118.070 flat angles C4'-P-C4' energy: -123.607 flat angles P-C4'-P energy: -83.617 tors. eta vs tors. theta energy: -185.232 Dist. restrs. and SS energy: 2.583 (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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1945.515505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.515505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.813058 (E_RNA) where: Base-Base interactions energy: -1378.046 where: short stacking energy: -566.616 Base-Backbone interact. energy: 0.834 local terms energy: -569.600195 where: bonds (distance) C4'-P energy: -88.110 bonds (distance) P-C4' energy: -114.480 flat angles C4'-P-C4' energy: -122.871 flat angles P-C4'-P energy: -89.555 tors. eta vs tors. theta energy: -154.583 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1875.172095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.172095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.571088 (E_RNA) where: Base-Base interactions energy: -1302.874 where: short stacking energy: -546.683 Base-Backbone interact. energy: -2.635 local terms energy: -573.062529 where: bonds (distance) C4'-P energy: -92.255 bonds (distance) P-C4' energy: -114.657 flat angles C4'-P-C4' energy: -118.280 flat angles P-C4'-P energy: -88.650 tors. eta vs tors. theta energy: -159.221 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1749.086020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.086020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.585827 (E_RNA) where: Base-Base interactions energy: -1219.369 where: short stacking energy: -510.479 Base-Backbone interact. energy: -2.346 local terms energy: -529.870676 where: bonds (distance) C4'-P energy: -89.448 bonds (distance) P-C4' energy: -114.832 flat angles C4'-P-C4' energy: -108.722 flat angles P-C4'-P energy: -68.519 tors. eta vs tors. theta energy: -148.350 Dist. restrs. and SS energy: 2.500 (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: 278 Temperature: 1.300000 Total energy: -1717.786662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.786662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.059395 (E_RNA) where: Base-Base interactions energy: -1192.884 where: short stacking energy: -505.198 Base-Backbone interact. energy: 0.034 local terms energy: -531.208872 where: bonds (distance) C4'-P energy: -103.677 bonds (distance) P-C4' energy: -96.938 flat angles C4'-P-C4' energy: -111.776 flat angles P-C4'-P energy: -82.790 tors. eta vs tors. theta energy: -136.029 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1662.919519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.919519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.941630 (E_RNA) where: Base-Base interactions energy: -1178.933 where: short stacking energy: -472.228 Base-Backbone interact. energy: 1.551 local terms energy: -489.559439 where: bonds (distance) C4'-P energy: -100.135 bonds (distance) P-C4' energy: -100.541 flat angles C4'-P-C4' energy: -104.602 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -121.711 Dist. restrs. and SS energy: 4.022 (S_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: 279 Temperature: 0.900000 Total energy: -2316.129560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.129560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.079758 (E_RNA) where: Base-Base interactions energy: -1603.092 where: short stacking energy: -687.684 Base-Backbone interact. energy: -1.047 local terms energy: -712.940809 where: bonds (distance) C4'-P energy: -113.334 bonds (distance) P-C4' energy: -123.465 flat angles C4'-P-C4' energy: -153.960 flat angles P-C4'-P energy: -106.013 tors. eta vs tors. theta energy: -216.170 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2233.882382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.882382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.974478 (E_RNA) where: Base-Base interactions energy: -1557.949 where: short stacking energy: -652.116 Base-Backbone interact. energy: -2.629 local terms energy: -675.396289 where: bonds (distance) C4'-P energy: -115.478 bonds (distance) P-C4' energy: -125.058 flat angles C4'-P-C4' energy: -140.640 flat angles P-C4'-P energy: -101.150 tors. eta vs tors. theta energy: -193.071 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2164.272698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.272698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.753566 (E_RNA) where: Base-Base interactions energy: -1500.528 where: short stacking energy: -622.629 Base-Backbone interact. energy: -2.934 local terms energy: -662.292075 where: bonds (distance) C4'-P energy: -122.791 bonds (distance) P-C4' energy: -123.959 flat angles C4'-P-C4' energy: -128.532 flat angles P-C4'-P energy: -91.569 tors. eta vs tors. theta energy: -195.441 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2148.492058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.492058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.552221 (E_RNA) where: Base-Base interactions energy: -1489.449 where: short stacking energy: -612.836 Base-Backbone interact. energy: -3.964 local terms energy: -657.139477 where: bonds (distance) C4'-P energy: -134.927 bonds (distance) P-C4' energy: -120.025 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -82.633 tors. eta vs tors. theta energy: -193.949 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2052.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.579767 (E_RNA) where: Base-Base interactions energy: -1436.904 where: short stacking energy: -593.007 Base-Backbone interact. energy: -0.796 local terms energy: -616.879299 where: bonds (distance) C4'-P energy: -118.124 bonds (distance) P-C4' energy: -117.141 flat angles C4'-P-C4' energy: -134.617 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -167.645 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1913.239710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.239710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.543018 (E_RNA) where: Base-Base interactions energy: -1328.123 where: short stacking energy: -561.969 Base-Backbone interact. energy: -0.045 local terms energy: -588.374448 where: bonds (distance) C4'-P energy: -106.216 bonds (distance) P-C4' energy: -103.635 flat angles C4'-P-C4' energy: -130.654 flat angles P-C4'-P energy: -82.257 tors. eta vs tors. theta energy: -165.613 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1873.718663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.718663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.335814 (E_RNA) where: Base-Base interactions energy: -1311.456 where: short stacking energy: -551.934 Base-Backbone interact. energy: -1.674 local terms energy: -564.205558 where: bonds (distance) C4'-P energy: -86.337 bonds (distance) P-C4' energy: -106.699 flat angles C4'-P-C4' energy: -126.561 flat angles P-C4'-P energy: -78.514 tors. eta vs tors. theta energy: -166.094 Dist. restrs. and SS energy: 3.617 (S_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: 279 Temperature: 1.250000 Total energy: -1785.248521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.248521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.264955 (E_RNA) where: Base-Base interactions energy: -1241.881 where: short stacking energy: -515.971 Base-Backbone interact. energy: -0.426 local terms energy: -545.957030 where: bonds (distance) C4'-P energy: -109.206 bonds (distance) P-C4' energy: -96.689 flat angles C4'-P-C4' energy: -121.917 flat angles P-C4'-P energy: -67.304 tors. eta vs tors. theta energy: -150.841 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1709.850744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.623572 (E_RNA) where: Base-Base interactions energy: -1164.563 where: short stacking energy: -486.195 Base-Backbone interact. energy: -0.115 local terms energy: -547.945879 where: bonds (distance) C4'-P energy: -99.552 bonds (distance) P-C4' energy: -117.030 flat angles C4'-P-C4' energy: -120.957 flat angles P-C4'-P energy: -76.804 tors. eta vs tors. theta energy: -133.603 Dist. restrs. and SS energy: 2.773 (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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1645.656601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.656601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.007639 (E_RNA) where: Base-Base interactions energy: -1160.742 where: short stacking energy: -468.859 Base-Backbone interact. energy: 1.773 local terms energy: -490.039105 where: bonds (distance) C4'-P energy: -91.661 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -111.962 flat angles P-C4'-P energy: -66.888 tors. eta vs tors. theta energy: -128.485 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2304.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.232974 (E_RNA) where: Base-Base interactions energy: -1633.107 where: short stacking energy: -674.711 Base-Backbone interact. energy: -2.883 local terms energy: -669.242865 where: bonds (distance) C4'-P energy: -121.922 bonds (distance) P-C4' energy: -123.699 flat angles C4'-P-C4' energy: -135.563 flat angles P-C4'-P energy: -88.094 tors. eta vs tors. theta energy: -199.965 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2259.009846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.009846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.513535 (E_RNA) where: Base-Base interactions energy: -1589.972 where: short stacking energy: -678.601 Base-Backbone interact. energy: -2.786 local terms energy: -667.754880 where: bonds (distance) C4'-P energy: -128.245 bonds (distance) P-C4' energy: -119.300 flat angles C4'-P-C4' energy: -139.726 flat angles P-C4'-P energy: -91.595 tors. eta vs tors. theta energy: -188.889 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2114.372578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.372578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.315095 (E_RNA) where: Base-Base interactions energy: -1440.562 where: short stacking energy: -617.371 Base-Backbone interact. energy: -2.660 local terms energy: -672.093056 where: bonds (distance) C4'-P energy: -114.272 bonds (distance) P-C4' energy: -129.406 flat angles C4'-P-C4' energy: -134.709 flat angles P-C4'-P energy: -104.023 tors. eta vs tors. theta energy: -189.683 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2137.273962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.273962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.258671 (E_RNA) where: Base-Base interactions energy: -1479.784 where: short stacking energy: -627.898 Base-Backbone interact. energy: -1.101 local terms energy: -658.373733 where: bonds (distance) C4'-P energy: -122.411 bonds (distance) P-C4' energy: -111.698 flat angles C4'-P-C4' energy: -133.269 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -192.347 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: 280 Temperature: 1.100000 Total energy: -2043.965525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.965525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.815623 (E_RNA) where: Base-Base interactions energy: -1431.511 where: short stacking energy: -582.383 Base-Backbone interact. energy: -0.860 local terms energy: -614.444463 where: bonds (distance) C4'-P energy: -112.567 bonds (distance) P-C4' energy: -106.567 flat angles C4'-P-C4' energy: -136.433 flat angles P-C4'-P energy: -91.295 tors. eta vs tors. theta energy: -167.583 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1935.521596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.521596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.747096 (E_RNA) where: Base-Base interactions energy: -1317.657 where: short stacking energy: -560.677 Base-Backbone interact. energy: -3.033 local terms energy: -617.057259 where: bonds (distance) C4'-P energy: -123.599 bonds (distance) P-C4' energy: -120.624 flat angles C4'-P-C4' energy: -130.259 flat angles P-C4'-P energy: -78.067 tors. eta vs tors. theta energy: -164.509 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1843.661433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.661433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.599988 (E_RNA) where: Base-Base interactions energy: -1275.569 where: short stacking energy: -535.585 Base-Backbone interact. energy: -0.920 local terms energy: -569.110119 where: bonds (distance) C4'-P energy: -98.652 bonds (distance) P-C4' energy: -97.741 flat angles C4'-P-C4' energy: -124.978 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -158.039 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1800.588854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.588854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.375540 (E_RNA) where: Base-Base interactions energy: -1245.334 where: short stacking energy: -508.049 Base-Backbone interact. energy: -0.308 local terms energy: -557.734263 where: bonds (distance) C4'-P energy: -99.649 bonds (distance) P-C4' energy: -116.230 flat angles C4'-P-C4' energy: -115.258 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -143.005 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1734.842456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.842456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.018750 (E_RNA) where: Base-Base interactions energy: -1227.182 where: short stacking energy: -528.145 Base-Backbone interact. energy: -0.810 local terms energy: -510.026700 where: bonds (distance) C4'-P energy: -101.206 bonds (distance) P-C4' energy: -103.254 flat angles C4'-P-C4' energy: -103.646 flat angles P-C4'-P energy: -61.921 tors. eta vs tors. theta energy: -140.000 Dist. restrs. and SS energy: 3.176 (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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1662.868220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.868220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.605068 (E_RNA) where: Base-Base interactions energy: -1143.121 where: short stacking energy: -482.515 Base-Backbone interact. energy: -1.344 local terms energy: -524.139419 where: bonds (distance) C4'-P energy: -94.129 bonds (distance) P-C4' energy: -100.903 flat angles C4'-P-C4' energy: -115.136 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -137.550 Dist. restrs. and SS energy: 5.737 (S_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: 281 Temperature: 0.900000 Total energy: -2316.352818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.352818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.491974 (E_RNA) where: Base-Base interactions energy: -1622.531 where: short stacking energy: -660.197 Base-Backbone interact. energy: -2.918 local terms energy: -692.043469 where: bonds (distance) C4'-P energy: -126.406 bonds (distance) P-C4' energy: -128.461 flat angles C4'-P-C4' energy: -143.119 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -193.127 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2211.152874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.152874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.745959 (E_RNA) where: Base-Base interactions energy: -1520.550 where: short stacking energy: -634.806 Base-Backbone interact. energy: -0.830 local terms energy: -692.366474 where: bonds (distance) C4'-P energy: -124.612 bonds (distance) P-C4' energy: -133.234 flat angles C4'-P-C4' energy: -142.497 flat angles P-C4'-P energy: -103.307 tors. eta vs tors. theta energy: -188.717 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2128.857404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.857404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.752241 (E_RNA) where: Base-Base interactions energy: -1463.181 where: short stacking energy: -611.197 Base-Backbone interact. energy: -3.762 local terms energy: -663.809462 where: bonds (distance) C4'-P energy: -107.135 bonds (distance) P-C4' energy: -123.802 flat angles C4'-P-C4' energy: -143.410 flat angles P-C4'-P energy: -99.067 tors. eta vs tors. theta energy: -190.397 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2117.134167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.134167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.121570 (E_RNA) where: Base-Base interactions energy: -1461.730 where: short stacking energy: -614.717 Base-Backbone interact. energy: -3.150 local terms energy: -653.241336 where: bonds (distance) C4'-P energy: -110.416 bonds (distance) P-C4' energy: -120.650 flat angles C4'-P-C4' energy: -141.405 flat angles P-C4'-P energy: -94.423 tors. eta vs tors. theta energy: -186.348 Dist. restrs. and SS energy: 0.987 (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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2028.055209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.055209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.328825 (E_RNA) where: Base-Base interactions energy: -1435.077 where: short stacking energy: -590.920 Base-Backbone interact. energy: -0.508 local terms energy: -594.744159 where: bonds (distance) C4'-P energy: -109.552 bonds (distance) P-C4' energy: -94.397 flat angles C4'-P-C4' energy: -127.745 flat angles P-C4'-P energy: -92.493 tors. eta vs tors. theta energy: -170.557 Dist. restrs. and SS energy: 2.274 (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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1960.073221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.073221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.785865 (E_RNA) where: Base-Base interactions energy: -1359.172 where: short stacking energy: -584.564 Base-Backbone interact. energy: -1.938 local terms energy: -601.676031 where: bonds (distance) C4'-P energy: -96.484 bonds (distance) P-C4' energy: -107.660 flat angles C4'-P-C4' energy: -138.303 flat angles P-C4'-P energy: -86.407 tors. eta vs tors. theta energy: -172.823 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1841.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.383656 (E_RNA) where: Base-Base interactions energy: -1284.201 where: short stacking energy: -525.640 Base-Backbone interact. energy: -2.143 local terms energy: -563.040320 where: bonds (distance) C4'-P energy: -114.703 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -132.014 flat angles P-C4'-P energy: -73.614 tors. eta vs tors. theta energy: -158.839 Dist. restrs. and SS energy: 7.979 (S_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: 281 Temperature: 1.250000 Total energy: -1819.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.437992 (E_RNA) where: Base-Base interactions energy: -1281.352 where: short stacking energy: -522.387 Base-Backbone interact. energy: -0.819 local terms energy: -540.266731 where: bonds (distance) C4'-P energy: -107.035 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -121.356 flat angles P-C4'-P energy: -70.261 tors. eta vs tors. theta energy: -143.165 Dist. restrs. and SS energy: 3.004 (S_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: 281 Temperature: 1.300000 Total energy: -1694.149807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.149807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.294656 (E_RNA) where: Base-Base interactions energy: -1187.861 where: short stacking energy: -488.825 Base-Backbone interact. energy: -2.069 local terms energy: -507.363934 where: bonds (distance) C4'-P energy: -100.418 bonds (distance) P-C4' energy: -90.239 flat angles C4'-P-C4' energy: -100.812 flat angles P-C4'-P energy: -80.658 tors. eta vs tors. theta energy: -135.238 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1680.103684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.103684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.737388 (E_RNA) where: Base-Base interactions energy: -1170.268 where: short stacking energy: -487.440 Base-Backbone interact. energy: -3.319 local terms energy: -509.149662 where: bonds (distance) C4'-P energy: -104.137 bonds (distance) P-C4' energy: -93.906 flat angles C4'-P-C4' energy: -116.448 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -129.337 Dist. restrs. and SS energy: 2.634 (S_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: 282 Temperature: 0.900000 Total energy: -2325.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.386283 (E_RNA) where: Base-Base interactions energy: -1636.300 where: short stacking energy: -671.267 Base-Backbone interact. energy: -3.983 local terms energy: -686.102902 where: bonds (distance) C4'-P energy: -125.940 bonds (distance) P-C4' energy: -121.257 flat angles C4'-P-C4' energy: -136.932 flat angles P-C4'-P energy: -93.335 tors. eta vs tors. theta energy: -208.639 Dist. restrs. and SS energy: 1.330 (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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2216.859267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.859267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.102663 (E_RNA) where: Base-Base interactions energy: -1532.642 where: short stacking energy: -657.649 Base-Backbone interact. energy: -1.798 local terms energy: -685.662368 where: bonds (distance) C4'-P energy: -120.293 bonds (distance) P-C4' energy: -131.069 flat angles C4'-P-C4' energy: -138.300 flat angles P-C4'-P energy: -100.477 tors. eta vs tors. theta energy: -195.523 Dist. restrs. and SS energy: 3.243 (S_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: 282 Temperature: 1.000000 Total energy: -2156.510288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.510288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.970072 (E_RNA) where: Base-Base interactions energy: -1487.223 where: short stacking energy: -618.080 Base-Backbone interact. energy: -1.862 local terms energy: -668.885424 where: bonds (distance) C4'-P energy: -116.156 bonds (distance) P-C4' energy: -122.561 flat angles C4'-P-C4' energy: -141.249 flat angles P-C4'-P energy: -100.031 tors. eta vs tors. theta energy: -188.889 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2119.768949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.768949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.937669 (E_RNA) where: Base-Base interactions energy: -1462.016 where: short stacking energy: -614.746 Base-Backbone interact. energy: -0.976 local terms energy: -659.945963 where: bonds (distance) C4'-P energy: -120.028 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -131.808 flat angles P-C4'-P energy: -99.263 tors. eta vs tors. theta energy: -191.372 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1984.550493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.550493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.780773 (E_RNA) where: Base-Base interactions energy: -1359.760 where: short stacking energy: -570.829 Base-Backbone interact. energy: -0.441 local terms energy: -626.579003 where: bonds (distance) C4'-P energy: -123.229 bonds (distance) P-C4' energy: -108.995 flat angles C4'-P-C4' energy: -134.103 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -166.256 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1962.728513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.728513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.619095 (E_RNA) where: Base-Base interactions energy: -1379.969 where: short stacking energy: -568.829 Base-Backbone interact. energy: -0.776 local terms energy: -584.874475 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -111.174 flat angles C4'-P-C4' energy: -131.887 flat angles P-C4'-P energy: -87.202 tors. eta vs tors. theta energy: -165.396 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1857.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.985393 (E_RNA) where: Base-Base interactions energy: -1290.787 where: short stacking energy: -536.865 Base-Backbone interact. energy: -0.990 local terms energy: -569.208998 where: bonds (distance) C4'-P energy: -95.682 bonds (distance) P-C4' energy: -110.671 flat angles C4'-P-C4' energy: -123.798 flat angles P-C4'-P energy: -88.854 tors. eta vs tors. theta energy: -150.205 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1799.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.978010 (E_RNA) where: Base-Base interactions energy: -1255.641 where: short stacking energy: -510.470 Base-Backbone interact. energy: -1.809 local terms energy: -544.527814 where: bonds (distance) C4'-P energy: -116.472 bonds (distance) P-C4' energy: -95.906 flat angles C4'-P-C4' energy: -116.932 flat angles P-C4'-P energy: -78.265 tors. eta vs tors. theta energy: -136.953 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1670.862999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.612932 (E_RNA) where: Base-Base interactions energy: -1150.303 where: short stacking energy: -468.654 Base-Backbone interact. energy: 0.390 local terms energy: -527.700106 where: bonds (distance) C4'-P energy: -101.602 bonds (distance) P-C4' energy: -115.410 flat angles C4'-P-C4' energy: -109.618 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: -137.187 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1666.648686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.648686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.113164 (E_RNA) where: Base-Base interactions energy: -1134.270 where: short stacking energy: -467.002 Base-Backbone interact. energy: -3.358 local terms energy: -533.485266 where: bonds (distance) C4'-P energy: -113.419 bonds (distance) P-C4' energy: -90.217 flat angles C4'-P-C4' energy: -123.709 flat angles P-C4'-P energy: -74.043 tors. eta vs tors. theta energy: -132.098 Dist. restrs. and SS energy: 4.464 (S_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: 283 Temperature: 0.900000 Total energy: -2313.800897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.800897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.336559 (E_RNA) where: Base-Base interactions energy: -1586.926 where: short stacking energy: -682.575 Base-Backbone interact. energy: 1.099 local terms energy: -730.508895 where: bonds (distance) C4'-P energy: -128.827 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -147.174 flat angles P-C4'-P energy: -112.207 tors. eta vs tors. theta energy: -209.759 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2188.815848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.815848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.290056 (E_RNA) where: Base-Base interactions energy: -1526.006 where: short stacking energy: -641.882 Base-Backbone interact. energy: -4.831 local terms energy: -659.452902 where: bonds (distance) C4'-P energy: -118.976 bonds (distance) P-C4' energy: -126.539 flat angles C4'-P-C4' energy: -134.733 flat angles P-C4'-P energy: -79.219 tors. eta vs tors. theta energy: -199.986 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2144.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.530267 (E_RNA) where: Base-Base interactions energy: -1472.741 where: short stacking energy: -638.835 Base-Backbone interact. energy: 2.734 local terms energy: -676.523443 where: bonds (distance) C4'-P energy: -102.957 bonds (distance) P-C4' energy: -126.508 flat angles C4'-P-C4' energy: -142.933 flat angles P-C4'-P energy: -104.809 tors. eta vs tors. theta energy: -199.317 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2111.884405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.884405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.675222 (E_RNA) where: Base-Base interactions energy: -1480.733 where: short stacking energy: -635.553 Base-Backbone interact. energy: 0.030 local terms energy: -632.972314 where: bonds (distance) C4'-P energy: -108.904 bonds (distance) P-C4' energy: -126.352 flat angles C4'-P-C4' energy: -131.596 flat angles P-C4'-P energy: -83.948 tors. eta vs tors. theta energy: -182.172 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2009.403345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.403345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.214167 (E_RNA) where: Base-Base interactions energy: -1387.042 where: short stacking energy: -602.233 Base-Backbone interact. energy: -3.254 local terms energy: -620.918613 where: bonds (distance) C4'-P energy: -104.806 bonds (distance) P-C4' energy: -127.110 flat angles C4'-P-C4' energy: -136.471 flat angles P-C4'-P energy: -80.408 tors. eta vs tors. theta energy: -172.123 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1928.531581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.531581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.161831 (E_RNA) where: Base-Base interactions energy: -1336.704 where: short stacking energy: -562.464 Base-Backbone interact. energy: -2.488 local terms energy: -592.969282 where: bonds (distance) C4'-P energy: -91.454 bonds (distance) P-C4' energy: -115.321 flat angles C4'-P-C4' energy: -135.335 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -175.351 Dist. restrs. and SS energy: 3.630 (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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1851.889581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.889581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.915785 (E_RNA) where: Base-Base interactions energy: -1270.427 where: short stacking energy: -545.567 Base-Backbone interact. energy: -0.990 local terms energy: -582.499200 where: bonds (distance) C4'-P energy: -105.575 bonds (distance) P-C4' energy: -101.329 flat angles C4'-P-C4' energy: -133.064 flat angles P-C4'-P energy: -82.692 tors. eta vs tors. theta energy: -159.838 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1770.787066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.787066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.905860 (E_RNA) where: Base-Base interactions energy: -1257.548 where: short stacking energy: -514.451 Base-Backbone interact. energy: -2.737 local terms energy: -512.621194 where: bonds (distance) C4'-P energy: -95.284 bonds (distance) P-C4' energy: -94.884 flat angles C4'-P-C4' energy: -106.579 flat angles P-C4'-P energy: -69.879 tors. eta vs tors. theta energy: -145.995 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1717.003799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.003799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.404891 (E_RNA) where: Base-Base interactions energy: -1194.185 where: short stacking energy: -489.400 Base-Backbone interact. energy: -0.200 local terms energy: -525.019766 where: bonds (distance) C4'-P energy: -107.061 bonds (distance) P-C4' energy: -87.950 flat angles C4'-P-C4' energy: -112.284 flat angles P-C4'-P energy: -72.941 tors. eta vs tors. theta energy: -144.784 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1676.889078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.889078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.411595 (E_RNA) where: Base-Base interactions energy: -1179.855 where: short stacking energy: -487.575 Base-Backbone interact. energy: -0.288 local terms energy: -499.269147 where: bonds (distance) C4'-P energy: -84.026 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -112.292 flat angles P-C4'-P energy: -80.519 tors. eta vs tors. theta energy: -128.755 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2324.782720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.782720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.857790 (E_RNA) where: Base-Base interactions energy: -1635.765 where: short stacking energy: -686.205 Base-Backbone interact. energy: 0.478 local terms energy: -692.570656 where: bonds (distance) C4'-P energy: -116.298 bonds (distance) P-C4' energy: -124.012 flat angles C4'-P-C4' energy: -144.289 flat angles P-C4'-P energy: -106.449 tors. eta vs tors. theta energy: -201.522 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2203.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.667151 (E_RNA) where: Base-Base interactions energy: -1527.449 where: short stacking energy: -633.568 Base-Backbone interact. energy: -2.989 local terms energy: -675.229639 where: bonds (distance) C4'-P energy: -127.108 bonds (distance) P-C4' energy: -126.588 flat angles C4'-P-C4' energy: -133.277 flat angles P-C4'-P energy: -105.088 tors. eta vs tors. theta energy: -183.169 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2143.817027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.817027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.994065 (E_RNA) where: Base-Base interactions energy: -1472.758 where: short stacking energy: -638.591 Base-Backbone interact. energy: 0.082 local terms energy: -672.318060 where: bonds (distance) C4'-P energy: -99.777 bonds (distance) P-C4' energy: -134.339 flat angles C4'-P-C4' energy: -133.753 flat angles P-C4'-P energy: -101.584 tors. eta vs tors. theta energy: -202.865 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2121.197821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.197821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.432797 (E_RNA) where: Base-Base interactions energy: -1455.041 where: short stacking energy: -599.234 Base-Backbone interact. energy: -3.637 local terms energy: -663.754895 where: bonds (distance) C4'-P energy: -124.217 bonds (distance) P-C4' energy: -125.669 flat angles C4'-P-C4' energy: -138.880 flat angles P-C4'-P energy: -97.579 tors. eta vs tors. theta energy: -177.411 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2005.913457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.913457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.813236 (E_RNA) where: Base-Base interactions energy: -1385.256 where: short stacking energy: -605.111 Base-Backbone interact. energy: 0.526 local terms energy: -624.082459 where: bonds (distance) C4'-P energy: -89.916 bonds (distance) P-C4' energy: -115.967 flat angles C4'-P-C4' energy: -140.620 flat angles P-C4'-P energy: -100.801 tors. eta vs tors. theta energy: -176.779 Dist. restrs. and SS energy: 2.900 (S_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: 284 Temperature: 1.150000 Total energy: -1944.339882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.339882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.239861 (E_RNA) where: Base-Base interactions energy: -1362.766 where: short stacking energy: -579.442 Base-Backbone interact. energy: -2.724 local terms energy: -580.749622 where: bonds (distance) C4'-P energy: -103.590 bonds (distance) P-C4' energy: -113.429 flat angles C4'-P-C4' energy: -122.003 flat angles P-C4'-P energy: -73.113 tors. eta vs tors. theta energy: -168.615 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1806.506962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.506962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.295313 (E_RNA) where: Base-Base interactions energy: -1252.393 where: short stacking energy: -549.941 Base-Backbone interact. energy: -4.128 local terms energy: -551.774186 where: bonds (distance) C4'-P energy: -86.672 bonds (distance) P-C4' energy: -94.925 flat angles C4'-P-C4' energy: -131.132 flat angles P-C4'-P energy: -81.306 tors. eta vs tors. theta energy: -157.739 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1779.554513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.554513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.862911 (E_RNA) where: Base-Base interactions energy: -1213.864 where: short stacking energy: -494.449 Base-Backbone interact. energy: 3.469 local terms energy: -571.467917 where: bonds (distance) C4'-P energy: -88.692 bonds (distance) P-C4' energy: -125.632 flat angles C4'-P-C4' energy: -122.846 flat angles P-C4'-P energy: -83.133 tors. eta vs tors. theta energy: -151.164 Dist. restrs. and SS energy: 2.308 (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: 284 Temperature: 1.300000 Total energy: -1713.703350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.703350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.372888 (E_RNA) where: Base-Base interactions energy: -1187.419 where: short stacking energy: -490.138 Base-Backbone interact. energy: -1.537 local terms energy: -532.417390 where: bonds (distance) C4'-P energy: -107.684 bonds (distance) P-C4' energy: -103.511 flat angles C4'-P-C4' energy: -106.712 flat angles P-C4'-P energy: -75.163 tors. eta vs tors. theta energy: -139.347 Dist. restrs. and SS energy: 7.670 (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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1681.314078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.314078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.248347 (E_RNA) where: Base-Base interactions energy: -1189.043 where: short stacking energy: -489.342 Base-Backbone interact. energy: -0.970 local terms energy: -494.235629 where: bonds (distance) C4'-P energy: -94.144 bonds (distance) P-C4' energy: -97.500 flat angles C4'-P-C4' energy: -92.484 flat angles P-C4'-P energy: -79.199 tors. eta vs tors. theta energy: -130.909 Dist. restrs. and SS energy: 2.934 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2306.388969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.388969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.221602 (E_RNA) where: Base-Base interactions energy: -1594.364 where: short stacking energy: -670.689 Base-Backbone interact. energy: -1.045 local terms energy: -712.812008 where: bonds (distance) C4'-P energy: -131.491 bonds (distance) P-C4' energy: -118.999 flat angles C4'-P-C4' energy: -150.199 flat angles P-C4'-P energy: -103.351 tors. eta vs tors. theta energy: -208.773 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2214.108582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.108582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.648442 (E_RNA) where: Base-Base interactions energy: -1527.390 where: short stacking energy: -656.922 Base-Backbone interact. energy: -1.162 local terms energy: -688.096648 where: bonds (distance) C4'-P energy: -112.181 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -142.197 flat angles P-C4'-P energy: -89.594 tors. eta vs tors. theta energy: -201.961 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2139.422050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.422050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.539021 (E_RNA) where: Base-Base interactions energy: -1467.789 where: short stacking energy: -637.023 Base-Backbone interact. energy: -2.396 local terms energy: -671.354071 where: bonds (distance) C4'-P energy: -114.344 bonds (distance) P-C4' energy: -116.553 flat angles C4'-P-C4' energy: -144.805 flat angles P-C4'-P energy: -95.252 tors. eta vs tors. theta energy: -200.400 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2126.291281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.291281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.933270 (E_RNA) where: Base-Base interactions energy: -1501.615 where: short stacking energy: -623.552 Base-Backbone interact. energy: -1.675 local terms energy: -624.643240 where: bonds (distance) C4'-P energy: -116.248 bonds (distance) P-C4' energy: -97.962 flat angles C4'-P-C4' energy: -135.482 flat angles P-C4'-P energy: -84.108 tors. eta vs tors. theta energy: -190.843 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1998.831351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.831351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.517442 (E_RNA) where: Base-Base interactions energy: -1362.543 where: short stacking energy: -598.332 Base-Backbone interact. energy: 0.915 local terms energy: -638.889984 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -113.323 flat angles C4'-P-C4' energy: -139.102 flat angles P-C4'-P energy: -86.536 tors. eta vs tors. theta energy: -183.777 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1932.778618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.778618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.124191 (E_RNA) where: Base-Base interactions energy: -1338.035 where: short stacking energy: -568.444 Base-Backbone interact. energy: -1.919 local terms energy: -595.170164 where: bonds (distance) C4'-P energy: -108.607 bonds (distance) P-C4' energy: -111.405 flat angles C4'-P-C4' energy: -124.883 flat angles P-C4'-P energy: -89.628 tors. eta vs tors. theta energy: -160.647 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1824.492822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.492822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.339146 (E_RNA) where: Base-Base interactions energy: -1269.334 where: short stacking energy: -545.812 Base-Backbone interact. energy: 4.011 local terms energy: -562.015631 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -96.689 flat angles C4'-P-C4' energy: -130.781 flat angles P-C4'-P energy: -75.714 tors. eta vs tors. theta energy: -165.475 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1803.833365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.833365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.279473 (E_RNA) where: Base-Base interactions energy: -1241.601 where: short stacking energy: -521.838 Base-Backbone interact. energy: -1.256 local terms energy: -563.422085 where: bonds (distance) C4'-P energy: -97.258 bonds (distance) P-C4' energy: -106.088 flat angles C4'-P-C4' energy: -113.179 flat angles P-C4'-P energy: -88.352 tors. eta vs tors. theta energy: -158.546 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1737.025616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.025616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.527303 (E_RNA) where: Base-Base interactions energy: -1208.803 where: short stacking energy: -513.434 Base-Backbone interact. energy: 1.957 local terms energy: -533.680876 where: bonds (distance) C4'-P energy: -99.868 bonds (distance) P-C4' energy: -89.133 flat angles C4'-P-C4' energy: -118.362 flat angles P-C4'-P energy: -79.222 tors. eta vs tors. theta energy: -147.096 Dist. restrs. and SS energy: 3.502 (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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1596.542349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.542349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.706750 (E_RNA) where: Base-Base interactions energy: -1124.106 where: short stacking energy: -471.089 Base-Backbone interact. energy: -1.217 local terms energy: -474.383634 where: bonds (distance) C4'-P energy: -77.321 bonds (distance) P-C4' energy: -97.216 flat angles C4'-P-C4' energy: -120.366 flat angles P-C4'-P energy: -73.103 tors. eta vs tors. theta energy: -106.378 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2324.328089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.328089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.187530 (E_RNA) where: Base-Base interactions energy: -1647.038 where: short stacking energy: -669.383 Base-Backbone interact. energy: -1.453 local terms energy: -676.696934 where: bonds (distance) C4'-P energy: -111.693 bonds (distance) P-C4' energy: -126.386 flat angles C4'-P-C4' energy: -150.380 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -194.830 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2213.407703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.407703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.234843 (E_RNA) where: Base-Base interactions energy: -1514.284 where: short stacking energy: -648.185 Base-Backbone interact. energy: -1.128 local terms energy: -700.822529 where: bonds (distance) C4'-P energy: -125.743 bonds (distance) P-C4' energy: -126.411 flat angles C4'-P-C4' energy: -145.393 flat angles P-C4'-P energy: -107.426 tors. eta vs tors. theta energy: -195.850 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2208.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.778368 (E_RNA) where: Base-Base interactions energy: -1521.181 where: short stacking energy: -651.473 Base-Backbone interact. energy: -3.556 local terms energy: -685.040776 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -124.724 flat angles C4'-P-C4' energy: -136.263 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -198.597 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2134.936893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.936893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.410405 (E_RNA) where: Base-Base interactions energy: -1469.356 where: short stacking energy: -618.856 Base-Backbone interact. energy: -0.429 local terms energy: -666.625047 where: bonds (distance) C4'-P energy: -110.826 bonds (distance) P-C4' energy: -118.526 flat angles C4'-P-C4' energy: -135.245 flat angles P-C4'-P energy: -98.454 tors. eta vs tors. theta energy: -203.574 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1994.118612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.118612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.026428 (E_RNA) where: Base-Base interactions energy: -1371.625 where: short stacking energy: -601.400 Base-Backbone interact. energy: -1.600 local terms energy: -622.800942 where: bonds (distance) C4'-P energy: -122.726 bonds (distance) P-C4' energy: -111.755 flat angles C4'-P-C4' energy: -128.341 flat angles P-C4'-P energy: -79.021 tors. eta vs tors. theta energy: -180.957 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1911.289942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.289942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.254544 (E_RNA) where: Base-Base interactions energy: -1311.199 where: short stacking energy: -549.146 Base-Backbone interact. energy: -3.170 local terms energy: -598.885101 where: bonds (distance) C4'-P energy: -116.648 bonds (distance) P-C4' energy: -111.647 flat angles C4'-P-C4' energy: -126.102 flat angles P-C4'-P energy: -74.101 tors. eta vs tors. theta energy: -170.387 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1848.725175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.578073 (E_RNA) where: Base-Base interactions energy: -1274.779 where: short stacking energy: -544.481 Base-Backbone interact. energy: 0.003 local terms energy: -575.802573 where: bonds (distance) C4'-P energy: -106.807 bonds (distance) P-C4' energy: -99.016 flat angles C4'-P-C4' energy: -133.806 flat angles P-C4'-P energy: -83.490 tors. eta vs tors. theta energy: -152.683 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1775.970363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.970363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.619834 (E_RNA) where: Base-Base interactions energy: -1238.793 where: short stacking energy: -528.994 Base-Backbone interact. energy: -2.121 local terms energy: -537.705778 where: bonds (distance) C4'-P energy: -92.242 bonds (distance) P-C4' energy: -99.484 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -74.967 tors. eta vs tors. theta energy: -149.506 Dist. restrs. and SS energy: 2.649 (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: 286 Temperature: 1.300000 Total energy: -1733.841775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.841775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.369133 (E_RNA) where: Base-Base interactions energy: -1218.891 where: short stacking energy: -527.643 Base-Backbone interact. energy: 5.610 local terms energy: -531.088651 where: bonds (distance) C4'-P energy: -106.708 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -121.601 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -149.133 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1684.949946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.949946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.049353 (E_RNA) where: Base-Base interactions energy: -1174.911 where: short stacking energy: -492.130 Base-Backbone interact. energy: 2.171 local terms energy: -515.308963 where: bonds (distance) C4'-P energy: -100.252 bonds (distance) P-C4' energy: -105.983 flat angles C4'-P-C4' energy: -113.816 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -136.569 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2323.999487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.999487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.197107 (E_RNA) where: Base-Base interactions energy: -1631.153 where: short stacking energy: -651.668 Base-Backbone interact. energy: -4.198 local terms energy: -689.845579 where: bonds (distance) C4'-P energy: -115.675 bonds (distance) P-C4' energy: -124.870 flat angles C4'-P-C4' energy: -146.689 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -200.531 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2213.941061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.941061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.905656 (E_RNA) where: Base-Base interactions energy: -1532.993 where: short stacking energy: -644.974 Base-Backbone interact. energy: -1.336 local terms energy: -680.576626 where: bonds (distance) C4'-P energy: -118.044 bonds (distance) P-C4' energy: -141.387 flat angles C4'-P-C4' energy: -146.961 flat angles P-C4'-P energy: -89.158 tors. eta vs tors. theta energy: -185.026 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2169.824649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.824649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.611932 (E_RNA) where: Base-Base interactions energy: -1525.204 where: short stacking energy: -643.718 Base-Backbone interact. energy: -5.206 local terms energy: -641.202722 where: bonds (distance) C4'-P energy: -109.457 bonds (distance) P-C4' energy: -128.344 flat angles C4'-P-C4' energy: -142.633 flat angles P-C4'-P energy: -82.117 tors. eta vs tors. theta energy: -178.652 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2128.078729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.275527 (E_RNA) where: Base-Base interactions energy: -1460.629 where: short stacking energy: -621.217 Base-Backbone interact. energy: -1.345 local terms energy: -668.301776 where: bonds (distance) C4'-P energy: -121.176 bonds (distance) P-C4' energy: -118.525 flat angles C4'-P-C4' energy: -146.442 flat angles P-C4'-P energy: -98.328 tors. eta vs tors. theta energy: -183.830 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1961.509298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.509298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.446183 (E_RNA) where: Base-Base interactions energy: -1355.025 where: short stacking energy: -571.675 Base-Backbone interact. energy: -2.586 local terms energy: -608.835286 where: bonds (distance) C4'-P energy: -112.951 bonds (distance) P-C4' energy: -113.876 flat angles C4'-P-C4' energy: -132.149 flat angles P-C4'-P energy: -85.344 tors. eta vs tors. theta energy: -164.516 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1931.940843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.940843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.905732 (E_RNA) where: Base-Base interactions energy: -1315.036 where: short stacking energy: -536.578 Base-Backbone interact. energy: -2.507 local terms energy: -617.362866 where: bonds (distance) C4'-P energy: -119.174 bonds (distance) P-C4' energy: -112.086 flat angles C4'-P-C4' energy: -144.313 flat angles P-C4'-P energy: -74.938 tors. eta vs tors. theta energy: -166.851 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1824.757477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.757477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.776869 (E_RNA) where: Base-Base interactions energy: -1286.772 where: short stacking energy: -540.928 Base-Backbone interact. energy: -2.810 local terms energy: -537.195071 where: bonds (distance) C4'-P energy: -88.816 bonds (distance) P-C4' energy: -92.356 flat angles C4'-P-C4' energy: -116.283 flat angles P-C4'-P energy: -79.242 tors. eta vs tors. theta energy: -160.498 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1784.372432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.372432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.331578 (E_RNA) where: Base-Base interactions energy: -1233.653 where: short stacking energy: -502.274 Base-Backbone interact. energy: 3.421 local terms energy: -556.098849 where: bonds (distance) C4'-P energy: -104.545 bonds (distance) P-C4' energy: -118.654 flat angles C4'-P-C4' energy: -122.650 flat angles P-C4'-P energy: -64.916 tors. eta vs tors. theta energy: -145.334 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1718.958640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.958640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.491623 (E_RNA) where: Base-Base interactions energy: -1197.406 where: short stacking energy: -504.855 Base-Backbone interact. energy: -1.384 local terms energy: -522.701062 where: bonds (distance) C4'-P energy: -98.992 bonds (distance) P-C4' energy: -104.128 flat angles C4'-P-C4' energy: -97.803 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -148.288 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1649.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.353315 (E_RNA) where: Base-Base interactions energy: -1167.147 where: short stacking energy: -488.067 Base-Backbone interact. energy: -1.065 local terms energy: -488.141143 where: bonds (distance) C4'-P energy: -89.615 bonds (distance) P-C4' energy: -107.038 flat angles C4'-P-C4' energy: -106.767 flat angles P-C4'-P energy: -58.699 tors. eta vs tors. theta energy: -126.023 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2289.972569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.972569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.903837 (E_RNA) where: Base-Base interactions energy: -1594.244 where: short stacking energy: -661.209 Base-Backbone interact. energy: -2.907 local terms energy: -694.753035 where: bonds (distance) C4'-P energy: -128.424 bonds (distance) P-C4' energy: -113.842 flat angles C4'-P-C4' energy: -139.941 flat angles P-C4'-P energy: -106.649 tors. eta vs tors. theta energy: -205.897 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2236.662901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.662901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.831810 (E_RNA) where: Base-Base interactions energy: -1556.699 where: short stacking energy: -656.345 Base-Backbone interact. energy: -5.340 local terms energy: -675.792690 where: bonds (distance) C4'-P energy: -114.517 bonds (distance) P-C4' energy: -123.483 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -96.458 tors. eta vs tors. theta energy: -193.629 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2191.723882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.723882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.905805 (E_RNA) where: Base-Base interactions energy: -1510.584 where: short stacking energy: -662.404 Base-Backbone interact. energy: -2.153 local terms energy: -681.168979 where: bonds (distance) C4'-P energy: -127.167 bonds (distance) P-C4' energy: -122.320 flat angles C4'-P-C4' energy: -133.197 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -203.474 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2131.306531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.306531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.900488 (E_RNA) where: Base-Base interactions energy: -1487.753 where: short stacking energy: -639.473 Base-Backbone interact. energy: -2.759 local terms energy: -642.389156 where: bonds (distance) C4'-P energy: -109.499 bonds (distance) P-C4' energy: -122.810 flat angles C4'-P-C4' energy: -141.890 flat angles P-C4'-P energy: -75.185 tors. eta vs tors. theta energy: -193.005 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: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1955.756759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.756759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.101815 (E_RNA) where: Base-Base interactions energy: -1346.808 where: short stacking energy: -577.717 Base-Backbone interact. energy: -3.668 local terms energy: -606.625333 where: bonds (distance) C4'-P energy: -117.550 bonds (distance) P-C4' energy: -100.705 flat angles C4'-P-C4' energy: -129.529 flat angles P-C4'-P energy: -82.029 tors. eta vs tors. theta energy: -176.812 Dist. restrs. and SS energy: 1.345 (S_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: 288 Temperature: 1.150000 Total energy: -1949.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.435233 (E_RNA) where: Base-Base interactions energy: -1355.380 where: short stacking energy: -567.065 Base-Backbone interact. energy: -1.683 local terms energy: -594.371868 where: bonds (distance) C4'-P energy: -107.424 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -125.126 flat angles P-C4'-P energy: -75.789 tors. eta vs tors. theta energy: -169.997 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1903.664347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.664347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.699955 (E_RNA) where: Base-Base interactions energy: -1308.084 where: short stacking energy: -528.942 Base-Backbone interact. energy: -2.807 local terms energy: -594.809292 where: bonds (distance) C4'-P energy: -100.211 bonds (distance) P-C4' energy: -107.456 flat angles C4'-P-C4' energy: -135.727 flat angles P-C4'-P energy: -91.101 tors. eta vs tors. theta energy: -160.314 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1762.159755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.159755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.268380 (E_RNA) where: Base-Base interactions energy: -1217.420 where: short stacking energy: -518.435 Base-Backbone interact. energy: -1.776 local terms energy: -545.072443 where: bonds (distance) C4'-P energy: -98.983 bonds (distance) P-C4' energy: -108.069 flat angles C4'-P-C4' energy: -124.851 flat angles P-C4'-P energy: -75.680 tors. eta vs tors. theta energy: -137.489 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1691.670334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.670334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.655139 (E_RNA) where: Base-Base interactions energy: -1189.142 where: short stacking energy: -503.682 Base-Backbone interact. energy: -4.007 local terms energy: -504.506191 where: bonds (distance) C4'-P energy: -109.232 bonds (distance) P-C4' energy: -102.892 flat angles C4'-P-C4' energy: -97.469 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -127.300 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1612.682047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.682047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.581237 (E_RNA) where: Base-Base interactions energy: -1107.856 where: short stacking energy: -453.092 Base-Backbone interact. energy: -2.848 local terms energy: -506.877250 where: bonds (distance) C4'-P energy: -95.393 bonds (distance) P-C4' energy: -112.021 flat angles C4'-P-C4' energy: -110.636 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -123.147 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2301.312769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.312769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.433978 (E_RNA) where: Base-Base interactions energy: -1582.848 where: short stacking energy: -641.428 Base-Backbone interact. energy: -3.619 local terms energy: -716.967324 where: bonds (distance) C4'-P energy: -134.448 bonds (distance) P-C4' energy: -132.586 flat angles C4'-P-C4' energy: -149.837 flat angles P-C4'-P energy: -103.618 tors. eta vs tors. theta energy: -196.478 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2250.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.015803 (E_RNA) where: Base-Base interactions energy: -1576.416 where: short stacking energy: -660.836 Base-Backbone interact. energy: -2.839 local terms energy: -672.760230 where: bonds (distance) C4'-P energy: -112.017 bonds (distance) P-C4' energy: -123.366 flat angles C4'-P-C4' energy: -151.455 flat angles P-C4'-P energy: -95.934 tors. eta vs tors. theta energy: -189.988 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2185.119940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.119940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.503040 (E_RNA) where: Base-Base interactions energy: -1512.592 where: short stacking energy: -631.560 Base-Backbone interact. energy: -1.508 local terms energy: -672.403653 where: bonds (distance) C4'-P energy: -119.130 bonds (distance) P-C4' energy: -118.387 flat angles C4'-P-C4' energy: -133.987 flat angles P-C4'-P energy: -104.627 tors. eta vs tors. theta energy: -196.272 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2072.205144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.205144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.555482 (E_RNA) where: Base-Base interactions energy: -1451.528 where: short stacking energy: -600.776 Base-Backbone interact. energy: 2.086 local terms energy: -625.113160 where: bonds (distance) C4'-P energy: -115.466 bonds (distance) P-C4' energy: -109.180 flat angles C4'-P-C4' energy: -139.221 flat angles P-C4'-P energy: -83.819 tors. eta vs tors. theta energy: -177.427 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1948.306702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.203001 (E_RNA) where: Base-Base interactions energy: -1376.819 where: short stacking energy: -590.891 Base-Backbone interact. energy: 1.587 local terms energy: -574.971695 where: bonds (distance) C4'-P energy: -96.660 bonds (distance) P-C4' energy: -96.929 flat angles C4'-P-C4' energy: -136.815 flat angles P-C4'-P energy: -85.013 tors. eta vs tors. theta energy: -159.553 Dist. restrs. and SS energy: 1.896 (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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1962.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.616179 (E_RNA) where: Base-Base interactions energy: -1372.893 where: short stacking energy: -573.783 Base-Backbone interact. energy: -1.529 local terms energy: -591.194283 where: bonds (distance) C4'-P energy: -99.810 bonds (distance) P-C4' energy: -104.111 flat angles C4'-P-C4' energy: -131.034 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -176.948 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1799.339269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.339269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.050022 (E_RNA) where: Base-Base interactions energy: -1242.283 where: short stacking energy: -515.197 Base-Backbone interact. energy: -2.007 local terms energy: -557.759329 where: bonds (distance) C4'-P energy: -105.228 bonds (distance) P-C4' energy: -113.295 flat angles C4'-P-C4' energy: -125.248 flat angles P-C4'-P energy: -73.519 tors. eta vs tors. theta energy: -140.469 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1779.927358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.927358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.204397 (E_RNA) where: Base-Base interactions energy: -1242.493 where: short stacking energy: -496.344 Base-Backbone interact. energy: 0.496 local terms energy: -544.207255 where: bonds (distance) C4'-P energy: -104.560 bonds (distance) P-C4' energy: -113.382 flat angles C4'-P-C4' energy: -117.732 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -146.850 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1703.684196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.684196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.365661 (E_RNA) where: Base-Base interactions energy: -1212.408 where: short stacking energy: -480.079 Base-Backbone interact. energy: -2.135 local terms energy: -492.822933 where: bonds (distance) C4'-P energy: -91.883 bonds (distance) P-C4' energy: -102.286 flat angles C4'-P-C4' energy: -103.112 flat angles P-C4'-P energy: -74.020 tors. eta vs tors. theta energy: -121.523 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1622.247396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.247396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.595591 (E_RNA) where: Base-Base interactions energy: -1116.741 where: short stacking energy: -450.365 Base-Backbone interact. energy: -1.117 local terms energy: -512.736755 where: bonds (distance) C4'-P energy: -87.107 bonds (distance) P-C4' energy: -98.636 flat angles C4'-P-C4' energy: -111.819 flat angles P-C4'-P energy: -86.837 tors. eta vs tors. theta energy: -128.338 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2291.718454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.718454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.358674 (E_RNA) where: Base-Base interactions energy: -1612.261 where: short stacking energy: -669.177 Base-Backbone interact. energy: -0.305 local terms energy: -680.792702 where: bonds (distance) C4'-P energy: -118.071 bonds (distance) P-C4' energy: -127.501 flat angles C4'-P-C4' energy: -140.805 flat angles P-C4'-P energy: -94.889 tors. eta vs tors. theta energy: -199.526 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2225.399841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.399841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.381117 (E_RNA) where: Base-Base interactions energy: -1538.004 where: short stacking energy: -641.922 Base-Backbone interact. energy: -2.887 local terms energy: -686.490625 where: bonds (distance) C4'-P energy: -130.526 bonds (distance) P-C4' energy: -112.562 flat angles C4'-P-C4' energy: -153.360 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -198.041 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2168.335153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.335153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.521631 (E_RNA) where: Base-Base interactions energy: -1506.462 where: short stacking energy: -634.414 Base-Backbone interact. energy: 2.049 local terms energy: -665.108012 where: bonds (distance) C4'-P energy: -118.608 bonds (distance) P-C4' energy: -115.755 flat angles C4'-P-C4' energy: -146.482 flat angles P-C4'-P energy: -91.120 tors. eta vs tors. theta energy: -193.143 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2121.688398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.688398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.433995 (E_RNA) where: Base-Base interactions energy: -1494.306 where: short stacking energy: -632.744 Base-Backbone interact. energy: -4.322 local terms energy: -624.806019 where: bonds (distance) C4'-P energy: -93.876 bonds (distance) P-C4' energy: -115.774 flat angles C4'-P-C4' energy: -126.620 flat angles P-C4'-P energy: -94.104 tors. eta vs tors. theta energy: -194.433 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1976.299700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.299700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.811081 (E_RNA) where: Base-Base interactions energy: -1358.289 where: short stacking energy: -557.224 Base-Backbone interact. energy: -0.828 local terms energy: -619.694356 where: bonds (distance) C4'-P energy: -108.755 bonds (distance) P-C4' energy: -125.575 flat angles C4'-P-C4' energy: -131.837 flat angles P-C4'-P energy: -86.661 tors. eta vs tors. theta energy: -166.867 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1919.148753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.148753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.816530 (E_RNA) where: Base-Base interactions energy: -1342.657 where: short stacking energy: -564.929 Base-Backbone interact. energy: -1.471 local terms energy: -576.688839 where: bonds (distance) C4'-P energy: -101.326 bonds (distance) P-C4' energy: -106.646 flat angles C4'-P-C4' energy: -127.076 flat angles P-C4'-P energy: -80.395 tors. eta vs tors. theta energy: -161.246 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1867.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.342548 (E_RNA) where: Base-Base interactions energy: -1299.395 where: short stacking energy: -538.668 Base-Backbone interact. energy: -3.862 local terms energy: -568.085436 where: bonds (distance) C4'-P energy: -92.948 bonds (distance) P-C4' energy: -109.102 flat angles C4'-P-C4' energy: -123.335 flat angles P-C4'-P energy: -86.532 tors. eta vs tors. theta energy: -156.169 Dist. restrs. and SS energy: 3.354 (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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1742.639117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.639117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.215182 (E_RNA) where: Base-Base interactions energy: -1208.712 where: short stacking energy: -505.973 Base-Backbone interact. energy: -3.999 local terms energy: -531.504079 where: bonds (distance) C4'-P energy: -105.953 bonds (distance) P-C4' energy: -97.832 flat angles C4'-P-C4' energy: -113.177 flat angles P-C4'-P energy: -80.401 tors. eta vs tors. theta energy: -134.141 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1709.504616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.504616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.074548 (E_RNA) where: Base-Base interactions energy: -1208.920 where: short stacking energy: -482.782 Base-Backbone interact. energy: -1.039 local terms energy: -501.114927 where: bonds (distance) C4'-P energy: -82.520 bonds (distance) P-C4' energy: -106.734 flat angles C4'-P-C4' energy: -104.860 flat angles P-C4'-P energy: -74.906 tors. eta vs tors. theta energy: -132.096 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1600.368512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.368512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.127632 (E_RNA) where: Base-Base interactions energy: -1114.712 where: short stacking energy: -454.928 Base-Backbone interact. energy: -0.893 local terms energy: -494.522280 where: bonds (distance) C4'-P energy: -78.640 bonds (distance) P-C4' energy: -100.841 flat angles C4'-P-C4' energy: -122.515 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -126.898 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2302.134971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.134971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.769530 (E_RNA) where: Base-Base interactions energy: -1626.122 where: short stacking energy: -691.501 Base-Backbone interact. energy: -6.647 local terms energy: -671.000989 where: bonds (distance) C4'-P energy: -116.284 bonds (distance) P-C4' energy: -116.511 flat angles C4'-P-C4' energy: -138.631 flat angles P-C4'-P energy: -104.217 tors. eta vs tors. theta energy: -195.358 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2208.226950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.226950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.138523 (E_RNA) where: Base-Base interactions energy: -1532.856 where: short stacking energy: -649.322 Base-Backbone interact. energy: -1.597 local terms energy: -675.684983 where: bonds (distance) C4'-P energy: -126.145 bonds (distance) P-C4' energy: -118.887 flat angles C4'-P-C4' energy: -139.218 flat angles P-C4'-P energy: -92.501 tors. eta vs tors. theta energy: -198.934 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2151.642747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.642747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.068312 (E_RNA) where: Base-Base interactions energy: -1478.187 where: short stacking energy: -618.436 Base-Backbone interact. energy: -2.727 local terms energy: -672.154405 where: bonds (distance) C4'-P energy: -126.993 bonds (distance) P-C4' energy: -126.538 flat angles C4'-P-C4' energy: -134.855 flat angles P-C4'-P energy: -91.016 tors. eta vs tors. theta energy: -192.752 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2121.968829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.977256 (E_RNA) where: Base-Base interactions energy: -1491.156 where: short stacking energy: -627.384 Base-Backbone interact. energy: -4.417 local terms energy: -628.404226 where: bonds (distance) C4'-P energy: -113.956 bonds (distance) P-C4' energy: -111.944 flat angles C4'-P-C4' energy: -122.927 flat angles P-C4'-P energy: -94.022 tors. eta vs tors. theta energy: -185.555 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1978.180548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.180548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.463219 (E_RNA) where: Base-Base interactions energy: -1372.596 where: short stacking energy: -586.277 Base-Backbone interact. energy: -3.658 local terms energy: -604.209453 where: bonds (distance) C4'-P energy: -105.624 bonds (distance) P-C4' energy: -94.270 flat angles C4'-P-C4' energy: -144.178 flat angles P-C4'-P energy: -95.873 tors. eta vs tors. theta energy: -164.265 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1951.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.219766 (E_RNA) where: Base-Base interactions energy: -1363.696 where: short stacking energy: -554.262 Base-Backbone interact. energy: -0.479 local terms energy: -590.043952 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -103.856 flat angles C4'-P-C4' energy: -146.142 flat angles P-C4'-P energy: -75.151 tors. eta vs tors. theta energy: -175.914 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1841.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.346388 (E_RNA) where: Base-Base interactions energy: -1252.427 where: short stacking energy: -529.130 Base-Backbone interact. energy: -0.427 local terms energy: -590.492142 where: bonds (distance) C4'-P energy: -120.189 bonds (distance) P-C4' energy: -107.745 flat angles C4'-P-C4' energy: -119.100 flat angles P-C4'-P energy: -78.190 tors. eta vs tors. theta energy: -165.268 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1754.743422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.743422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.247074 (E_RNA) where: Base-Base interactions energy: -1218.363 where: short stacking energy: -492.338 Base-Backbone interact. energy: -4.057 local terms energy: -535.826641 where: bonds (distance) C4'-P energy: -105.642 bonds (distance) P-C4' energy: -92.839 flat angles C4'-P-C4' energy: -124.837 flat angles P-C4'-P energy: -66.103 tors. eta vs tors. theta energy: -146.405 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. 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: -1702.951343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.951343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.411106 (E_RNA) where: Base-Base interactions energy: -1211.096 where: short stacking energy: -506.250 Base-Backbone interact. energy: -1.219 local terms energy: -493.096306 where: bonds (distance) C4'-P energy: -97.811 bonds (distance) P-C4' energy: -103.591 flat angles C4'-P-C4' energy: -88.112 flat angles P-C4'-P energy: -66.664 tors. eta vs tors. theta energy: -136.918 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1602.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.327333 (E_RNA) where: Base-Base interactions energy: -1130.514 where: short stacking energy: -455.022 Base-Backbone interact. energy: 2.493 local terms energy: -482.307126 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -107.989 flat angles C4'-P-C4' energy: -117.264 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -112.000 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2292.312630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.312630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.037067 (E_RNA) where: Base-Base interactions energy: -1614.398 where: short stacking energy: -686.978 Base-Backbone interact. energy: -4.004 local terms energy: -675.635383 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -108.927 flat angles C4'-P-C4' energy: -144.683 flat angles P-C4'-P energy: -94.311 tors. eta vs tors. theta energy: -202.432 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2228.098743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.098743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.707346 (E_RNA) where: Base-Base interactions energy: -1522.948 where: short stacking energy: -643.514 Base-Backbone interact. energy: -0.736 local terms energy: -707.023383 where: bonds (distance) C4'-P energy: -117.748 bonds (distance) P-C4' energy: -134.488 flat angles C4'-P-C4' energy: -150.858 flat angles P-C4'-P energy: -98.571 tors. eta vs tors. theta energy: -205.359 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2146.653301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.653301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.867540 (E_RNA) where: Base-Base interactions energy: -1495.994 where: short stacking energy: -609.820 Base-Backbone interact. energy: 2.259 local terms energy: -655.132289 where: bonds (distance) C4'-P energy: -117.585 bonds (distance) P-C4' energy: -117.013 flat angles C4'-P-C4' energy: -139.341 flat angles P-C4'-P energy: -94.544 tors. eta vs tors. theta energy: -186.650 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2137.108697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.108697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.812955 (E_RNA) where: Base-Base interactions energy: -1483.514 where: short stacking energy: -625.091 Base-Backbone interact. energy: -2.747 local terms energy: -652.552555 where: bonds (distance) C4'-P energy: -125.970 bonds (distance) P-C4' energy: -116.380 flat angles C4'-P-C4' energy: -138.213 flat angles P-C4'-P energy: -79.318 tors. eta vs tors. theta energy: -192.673 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1982.649975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.649975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.032332 (E_RNA) where: Base-Base interactions energy: -1370.112 where: short stacking energy: -565.150 Base-Backbone interact. energy: -2.256 local terms energy: -611.664428 where: bonds (distance) C4'-P energy: -120.263 bonds (distance) P-C4' energy: -113.280 flat angles C4'-P-C4' energy: -133.783 flat angles P-C4'-P energy: -77.866 tors. eta vs tors. theta energy: -166.473 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1963.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.480914 (E_RNA) where: Base-Base interactions energy: -1356.483 where: short stacking energy: -555.768 Base-Backbone interact. energy: -2.471 local terms energy: -607.527359 where: bonds (distance) C4'-P energy: -121.278 bonds (distance) P-C4' energy: -98.949 flat angles C4'-P-C4' energy: -129.988 flat angles P-C4'-P energy: -97.750 tors. eta vs tors. theta energy: -159.562 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1833.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.888899 (E_RNA) where: Base-Base interactions energy: -1294.607 where: short stacking energy: -561.591 Base-Backbone interact. energy: -1.576 local terms energy: -540.705071 where: bonds (distance) C4'-P energy: -96.794 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -118.238 flat angles P-C4'-P energy: -71.043 tors. eta vs tors. theta energy: -174.207 Dist. restrs. and SS energy: 2.952 (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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1757.862105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.862105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.152815 (E_RNA) where: Base-Base interactions energy: -1231.996 where: short stacking energy: -499.545 Base-Backbone interact. energy: -2.338 local terms energy: -528.819181 where: bonds (distance) C4'-P energy: -96.649 bonds (distance) P-C4' energy: -104.835 flat angles C4'-P-C4' energy: -118.292 flat angles P-C4'-P energy: -74.012 tors. eta vs tors. theta energy: -135.031 Dist. restrs. and SS energy: 5.291 (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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1718.169810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.169810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.643088 (E_RNA) where: Base-Base interactions energy: -1188.522 where: short stacking energy: -473.282 Base-Backbone interact. energy: -5.085 local terms energy: -527.035979 where: bonds (distance) C4'-P energy: -93.235 bonds (distance) P-C4' energy: -101.196 flat angles C4'-P-C4' energy: -117.802 flat angles P-C4'-P energy: -78.111 tors. eta vs tors. theta energy: -136.692 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1568.313192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.313192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.461226 (E_RNA) where: Base-Base interactions energy: -1086.527 where: short stacking energy: -429.027 Base-Backbone interact. energy: 0.318 local terms energy: -490.252195 where: bonds (distance) C4'-P energy: -106.991 bonds (distance) P-C4' energy: -98.619 flat angles C4'-P-C4' energy: -99.654 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -112.668 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2317.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.264000 (E_RNA) where: Base-Base interactions energy: -1612.775 where: short stacking energy: -675.925 Base-Backbone interact. energy: -3.326 local terms energy: -703.163833 where: bonds (distance) C4'-P energy: -116.437 bonds (distance) P-C4' energy: -125.356 flat angles C4'-P-C4' energy: -144.614 flat angles P-C4'-P energy: -107.588 tors. eta vs tors. theta energy: -209.168 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2234.162814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.162814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.006976 (E_RNA) where: Base-Base interactions energy: -1540.230 where: short stacking energy: -647.221 Base-Backbone interact. energy: -3.137 local terms energy: -691.639944 where: bonds (distance) C4'-P energy: -129.129 bonds (distance) P-C4' energy: -127.975 flat angles C4'-P-C4' energy: -145.863 flat angles P-C4'-P energy: -92.510 tors. eta vs tors. theta energy: -196.163 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2170.275979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.275979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.351485 (E_RNA) where: Base-Base interactions energy: -1504.267 where: short stacking energy: -631.978 Base-Backbone interact. energy: -2.824 local terms energy: -664.260492 where: bonds (distance) C4'-P energy: -110.593 bonds (distance) P-C4' energy: -129.243 flat angles C4'-P-C4' energy: -136.002 flat angles P-C4'-P energy: -92.616 tors. eta vs tors. theta energy: -195.807 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2116.889542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.889542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.806861 (E_RNA) where: Base-Base interactions energy: -1505.605 where: short stacking energy: -618.403 Base-Backbone interact. energy: -0.562 local terms energy: -612.639132 where: bonds (distance) C4'-P energy: -97.193 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -125.609 flat angles P-C4'-P energy: -82.623 tors. eta vs tors. theta energy: -189.087 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1977.950419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.950419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.138229 (E_RNA) where: Base-Base interactions energy: -1364.791 where: short stacking energy: -575.745 Base-Backbone interact. energy: -4.336 local terms energy: -611.011573 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -128.262 flat angles P-C4'-P energy: -92.677 tors. eta vs tors. theta energy: -172.964 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1938.536559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.536559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.120527 (E_RNA) where: Base-Base interactions energy: -1342.038 where: short stacking energy: -556.415 Base-Backbone interact. energy: -1.489 local terms energy: -597.593813 where: bonds (distance) C4'-P energy: -110.652 bonds (distance) P-C4' energy: -103.107 flat angles C4'-P-C4' energy: -122.881 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -167.563 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1835.156692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.156692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.448805 (E_RNA) where: Base-Base interactions energy: -1288.332 where: short stacking energy: -553.242 Base-Backbone interact. energy: -2.446 local terms energy: -546.671236 where: bonds (distance) C4'-P energy: -104.166 bonds (distance) P-C4' energy: -112.861 flat angles C4'-P-C4' energy: -122.529 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -149.880 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1793.212106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.212106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.041860 (E_RNA) where: Base-Base interactions energy: -1270.638 where: short stacking energy: -531.586 Base-Backbone interact. energy: -1.052 local terms energy: -523.352542 where: bonds (distance) C4'-P energy: -88.029 bonds (distance) P-C4' energy: -93.821 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -73.240 tors. eta vs tors. theta energy: -144.039 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1706.543394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.543394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.501936 (E_RNA) where: Base-Base interactions energy: -1193.754 where: short stacking energy: -478.555 Base-Backbone interact. energy: -1.743 local terms energy: -521.005179 where: bonds (distance) C4'-P energy: -98.288 bonds (distance) P-C4' energy: -105.014 flat angles C4'-P-C4' energy: -106.239 flat angles P-C4'-P energy: -79.990 tors. eta vs tors. theta energy: -131.474 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1560.842053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.842053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.622529 (E_RNA) where: Base-Base interactions energy: -1096.477 where: short stacking energy: -449.229 Base-Backbone interact. energy: 0.250 local terms energy: -470.395129 where: bonds (distance) C4'-P energy: -97.664 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -95.448 flat angles P-C4'-P energy: -71.128 tors. eta vs tors. theta energy: -114.995 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2303.179763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.179763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.835455 (E_RNA) where: Base-Base interactions energy: -1602.474 where: short stacking energy: -672.140 Base-Backbone interact. energy: -3.731 local terms energy: -698.629999 where: bonds (distance) C4'-P energy: -128.470 bonds (distance) P-C4' energy: -125.286 flat angles C4'-P-C4' energy: -144.049 flat angles P-C4'-P energy: -100.875 tors. eta vs tors. theta energy: -199.951 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2233.303316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.303316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.010671 (E_RNA) where: Base-Base interactions energy: -1541.488 where: short stacking energy: -673.415 Base-Backbone interact. energy: -4.470 local terms energy: -689.051872 where: bonds (distance) C4'-P energy: -121.102 bonds (distance) P-C4' energy: -123.621 flat angles C4'-P-C4' energy: -140.396 flat angles P-C4'-P energy: -100.374 tors. eta vs tors. theta energy: -203.559 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2157.821980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.821980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.818059 (E_RNA) where: Base-Base interactions energy: -1477.386 where: short stacking energy: -628.859 Base-Backbone interact. energy: 0.829 local terms energy: -683.261571 where: bonds (distance) C4'-P energy: -119.337 bonds (distance) P-C4' energy: -129.408 flat angles C4'-P-C4' energy: -139.496 flat angles P-C4'-P energy: -99.184 tors. eta vs tors. theta energy: -195.837 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2126.744678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.744678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.818200 (E_RNA) where: Base-Base interactions energy: -1472.238 where: short stacking energy: -626.377 Base-Backbone interact. energy: -2.897 local terms energy: -653.683362 where: bonds (distance) C4'-P energy: -110.751 bonds (distance) P-C4' energy: -121.735 flat angles C4'-P-C4' energy: -140.332 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -180.562 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2010.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.031159 (E_RNA) where: Base-Base interactions energy: -1370.949 where: short stacking energy: -571.114 Base-Backbone interact. energy: -0.365 local terms energy: -641.716855 where: bonds (distance) C4'-P energy: -114.085 bonds (distance) P-C4' energy: -106.922 flat angles C4'-P-C4' energy: -139.830 flat angles P-C4'-P energy: -95.817 tors. eta vs tors. theta energy: -185.062 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1950.245915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.245915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.040521 (E_RNA) where: Base-Base interactions energy: -1340.355 where: short stacking energy: -563.940 Base-Backbone interact. energy: 0.314 local terms energy: -611.999864 where: bonds (distance) C4'-P energy: -97.081 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -140.880 flat angles P-C4'-P energy: -91.641 tors. eta vs tors. theta energy: -176.461 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1863.166310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.166310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.728192 (E_RNA) where: Base-Base interactions energy: -1276.217 where: short stacking energy: -541.327 Base-Backbone interact. energy: 0.393 local terms energy: -589.903672 where: bonds (distance) C4'-P energy: -108.247 bonds (distance) P-C4' energy: -105.546 flat angles C4'-P-C4' energy: -128.726 flat angles P-C4'-P energy: -80.751 tors. eta vs tors. theta energy: -166.634 Dist. restrs. and SS energy: 2.562 (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: 294 Temperature: 1.250000 Total energy: -1785.978849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.978849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.565854 (E_RNA) where: Base-Base interactions energy: -1234.781 where: short stacking energy: -531.728 Base-Backbone interact. energy: -2.848 local terms energy: -551.936914 where: bonds (distance) C4'-P energy: -94.776 bonds (distance) P-C4' energy: -98.293 flat angles C4'-P-C4' energy: -121.131 flat angles P-C4'-P energy: -84.229 tors. eta vs tors. theta energy: -153.508 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1663.543808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.543808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.890299 (E_RNA) where: Base-Base interactions energy: -1161.263 where: short stacking energy: -483.841 Base-Backbone interact. energy: -1.026 local terms energy: -512.600970 where: bonds (distance) C4'-P energy: -112.797 bonds (distance) P-C4' energy: -94.572 flat angles C4'-P-C4' energy: -104.874 flat angles P-C4'-P energy: -71.003 tors. eta vs tors. theta energy: -129.355 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1666.635585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.635585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.317307 (E_RNA) where: Base-Base interactions energy: -1177.286 where: short stacking energy: -483.189 Base-Backbone interact. energy: -1.948 local terms energy: -489.083831 where: bonds (distance) C4'-P energy: -100.199 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -110.332 flat angles P-C4'-P energy: -73.513 tors. eta vs tors. theta energy: -130.066 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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2303.257341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.257341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.482399 (E_RNA) where: Base-Base interactions energy: -1605.133 where: short stacking energy: -661.989 Base-Backbone interact. energy: -2.828 local terms energy: -697.522161 where: bonds (distance) C4'-P energy: -129.462 bonds (distance) P-C4' energy: -110.909 flat angles C4'-P-C4' energy: -139.792 flat angles P-C4'-P energy: -108.606 tors. eta vs tors. theta energy: -208.753 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. 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: -2219.780165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.780165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.148530 (E_RNA) where: Base-Base interactions energy: -1542.491 where: short stacking energy: -636.041 Base-Backbone interact. energy: -3.671 local terms energy: -674.986975 where: bonds (distance) C4'-P energy: -124.732 bonds (distance) P-C4' energy: -120.851 flat angles C4'-P-C4' energy: -146.084 flat angles P-C4'-P energy: -95.223 tors. eta vs tors. theta energy: -188.096 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2156.929815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.929815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.753409 (E_RNA) where: Base-Base interactions energy: -1478.413 where: short stacking energy: -653.406 Base-Backbone interact. energy: -1.044 local terms energy: -679.296647 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -130.473 flat angles C4'-P-C4' energy: -141.967 flat angles P-C4'-P energy: -93.606 tors. eta vs tors. theta energy: -198.375 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2122.560119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.121055 (E_RNA) where: Base-Base interactions energy: -1465.373 where: short stacking energy: -622.597 Base-Backbone interact. energy: -1.257 local terms energy: -657.490795 where: bonds (distance) C4'-P energy: -92.509 bonds (distance) P-C4' energy: -117.940 flat angles C4'-P-C4' energy: -142.200 flat angles P-C4'-P energy: -109.701 tors. eta vs tors. theta energy: -195.141 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1994.864466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.864466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.719019 (E_RNA) where: Base-Base interactions energy: -1372.415 where: short stacking energy: -591.064 Base-Backbone interact. energy: -2.509 local terms energy: -621.795302 where: bonds (distance) C4'-P energy: -106.395 bonds (distance) P-C4' energy: -121.432 flat angles C4'-P-C4' energy: -125.349 flat angles P-C4'-P energy: -83.969 tors. eta vs tors. theta energy: -184.650 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1951.085601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.085601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.587805 (E_RNA) where: Base-Base interactions energy: -1367.566 where: short stacking energy: -579.044 Base-Backbone interact. energy: 2.922 local terms energy: -589.944182 where: bonds (distance) C4'-P energy: -93.273 bonds (distance) P-C4' energy: -115.179 flat angles C4'-P-C4' energy: -128.722 flat angles P-C4'-P energy: -77.262 tors. eta vs tors. theta energy: -175.508 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1829.720116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.720116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.169316 (E_RNA) where: Base-Base interactions energy: -1261.351 where: short stacking energy: -537.011 Base-Backbone interact. energy: -2.579 local terms energy: -567.239021 where: bonds (distance) C4'-P energy: -107.359 bonds (distance) P-C4' energy: -100.936 flat angles C4'-P-C4' energy: -136.309 flat angles P-C4'-P energy: -71.832 tors. eta vs tors. theta energy: -150.803 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1817.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.975453 (E_RNA) where: Base-Base interactions energy: -1275.249 where: short stacking energy: -518.071 Base-Backbone interact. energy: -2.942 local terms energy: -542.784258 where: bonds (distance) C4'-P energy: -97.866 bonds (distance) P-C4' energy: -94.754 flat angles C4'-P-C4' energy: -120.874 flat angles P-C4'-P energy: -74.297 tors. eta vs tors. theta energy: -154.993 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1669.459353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.459353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.727268 (E_RNA) where: Base-Base interactions energy: -1154.842 where: short stacking energy: -495.683 Base-Backbone interact. energy: 1.914 local terms energy: -524.798988 where: bonds (distance) C4'-P energy: -94.141 bonds (distance) P-C4' energy: -99.790 flat angles C4'-P-C4' energy: -131.151 flat angles P-C4'-P energy: -68.803 tors. eta vs tors. theta energy: -130.914 Dist. restrs. and SS energy: 8.268 (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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1692.590372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.041288 (E_RNA) where: Base-Base interactions energy: -1169.106 where: short stacking energy: -501.352 Base-Backbone interact. energy: -4.568 local terms energy: -522.367469 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -112.105 flat angles C4'-P-C4' energy: -120.485 flat angles P-C4'-P energy: -75.252 tors. eta vs tors. theta energy: -137.845 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2320.956194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.956194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.507285 (E_RNA) where: Base-Base interactions energy: -1634.618 where: short stacking energy: -680.414 Base-Backbone interact. energy: -5.438 local terms energy: -682.450765 where: bonds (distance) C4'-P energy: -118.485 bonds (distance) P-C4' energy: -127.955 flat angles C4'-P-C4' energy: -143.780 flat angles P-C4'-P energy: -87.697 tors. eta vs tors. theta energy: -204.534 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2216.005171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.005171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.283446 (E_RNA) where: Base-Base interactions energy: -1533.933 where: short stacking energy: -648.901 Base-Backbone interact. energy: -2.570 local terms energy: -681.780513 where: bonds (distance) C4'-P energy: -115.580 bonds (distance) P-C4' energy: -122.284 flat angles C4'-P-C4' energy: -139.659 flat angles P-C4'-P energy: -96.142 tors. eta vs tors. theta energy: -208.115 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2157.151840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.151840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.893561 (E_RNA) where: Base-Base interactions energy: -1476.730 where: short stacking energy: -639.210 Base-Backbone interact. energy: 0.477 local terms energy: -682.641084 where: bonds (distance) C4'-P energy: -131.689 bonds (distance) P-C4' energy: -129.684 flat angles C4'-P-C4' energy: -134.416 flat angles P-C4'-P energy: -93.456 tors. eta vs tors. theta energy: -193.396 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2138.197157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.079206 (E_RNA) where: Base-Base interactions energy: -1470.829 where: short stacking energy: -643.369 Base-Backbone interact. energy: -4.015 local terms energy: -666.235829 where: bonds (distance) C4'-P energy: -118.273 bonds (distance) P-C4' energy: -120.838 flat angles C4'-P-C4' energy: -141.886 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -196.364 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2009.695723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.695723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.264269 (E_RNA) where: Base-Base interactions energy: -1375.910 where: short stacking energy: -581.149 Base-Backbone interact. energy: 0.690 local terms energy: -636.043914 where: bonds (distance) C4'-P energy: -120.189 bonds (distance) P-C4' energy: -119.018 flat angles C4'-P-C4' energy: -132.945 flat angles P-C4'-P energy: -88.519 tors. eta vs tors. theta energy: -175.373 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1924.998651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.998651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.420650 (E_RNA) where: Base-Base interactions energy: -1327.312 where: short stacking energy: -553.039 Base-Backbone interact. energy: -1.549 local terms energy: -598.559403 where: bonds (distance) C4'-P energy: -103.925 bonds (distance) P-C4' energy: -112.068 flat angles C4'-P-C4' energy: -131.503 flat angles P-C4'-P energy: -87.076 tors. eta vs tors. theta energy: -163.988 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1892.480736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.480736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.232264 (E_RNA) where: Base-Base interactions energy: -1347.162 where: short stacking energy: -572.117 Base-Backbone interact. energy: -1.203 local terms energy: -545.867033 where: bonds (distance) C4'-P energy: -85.597 bonds (distance) P-C4' energy: -108.682 flat angles C4'-P-C4' energy: -105.372 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -164.601 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1812.270099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.270099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.780353 (E_RNA) where: Base-Base interactions energy: -1247.366 where: short stacking energy: -541.539 Base-Backbone interact. energy: -1.579 local terms energy: -565.835364 where: bonds (distance) C4'-P energy: -95.618 bonds (distance) P-C4' energy: -108.855 flat angles C4'-P-C4' energy: -121.763 flat angles P-C4'-P energy: -90.292 tors. eta vs tors. theta energy: -149.308 Dist. restrs. and SS energy: 2.510 (S_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: 296 Temperature: 1.300000 Total energy: -1718.349961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.349961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.985422 (E_RNA) where: Base-Base interactions energy: -1212.419 where: short stacking energy: -506.389 Base-Backbone interact. energy: 1.434 local terms energy: -511.001269 where: bonds (distance) C4'-P energy: -88.014 bonds (distance) P-C4' energy: -98.602 flat angles C4'-P-C4' energy: -123.228 flat angles P-C4'-P energy: -68.927 tors. eta vs tors. theta energy: -132.231 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1662.322611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.322611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.637251 (E_RNA) where: Base-Base interactions energy: -1162.325 where: short stacking energy: -484.526 Base-Backbone interact. energy: -1.197 local terms energy: -501.115631 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -94.350 flat angles C4'-P-C4' energy: -121.743 flat angles P-C4'-P energy: -73.311 tors. eta vs tors. theta energy: -128.661 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2306.042726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.042726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.679063 (E_RNA) where: Base-Base interactions energy: -1619.125 where: short stacking energy: -664.120 Base-Backbone interact. energy: -2.118 local terms energy: -686.435444 where: bonds (distance) C4'-P energy: -115.187 bonds (distance) P-C4' energy: -130.634 flat angles C4'-P-C4' energy: -150.558 flat angles P-C4'-P energy: -95.303 tors. eta vs tors. theta energy: -194.753 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2193.158149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.158149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.996949 (E_RNA) where: Base-Base interactions energy: -1499.685 where: short stacking energy: -639.004 Base-Backbone interact. energy: -3.661 local terms energy: -691.650893 where: bonds (distance) C4'-P energy: -111.166 bonds (distance) P-C4' energy: -133.210 flat angles C4'-P-C4' energy: -141.150 flat angles P-C4'-P energy: -108.443 tors. eta vs tors. theta energy: -197.682 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2170.048730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.048730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.520797 (E_RNA) where: Base-Base interactions energy: -1513.041 where: short stacking energy: -640.124 Base-Backbone interact. energy: -6.372 local terms energy: -653.107453 where: bonds (distance) C4'-P energy: -119.054 bonds (distance) P-C4' energy: -106.828 flat angles C4'-P-C4' energy: -136.146 flat angles P-C4'-P energy: -91.629 tors. eta vs tors. theta energy: -199.451 Dist. restrs. and SS energy: 2.472 (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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2166.426543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.426543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.390952 (E_RNA) where: Base-Base interactions energy: -1510.191 where: short stacking energy: -636.534 Base-Backbone interact. energy: -1.747 local terms energy: -656.452909 where: bonds (distance) C4'-P energy: -111.617 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -134.933 flat angles P-C4'-P energy: -98.586 tors. eta vs tors. theta energy: -196.647 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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1995.343268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.343268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.292981 (E_RNA) where: Base-Base interactions energy: -1399.779 where: short stacking energy: -592.135 Base-Backbone interact. energy: -1.623 local terms energy: -595.890860 where: bonds (distance) C4'-P energy: -104.601 bonds (distance) P-C4' energy: -102.008 flat angles C4'-P-C4' energy: -125.684 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -171.723 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1956.949128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.949128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.543161 (E_RNA) where: Base-Base interactions energy: -1364.115 where: short stacking energy: -571.414 Base-Backbone interact. energy: -4.314 local terms energy: -591.113903 where: bonds (distance) C4'-P energy: -117.502 bonds (distance) P-C4' energy: -111.677 flat angles C4'-P-C4' energy: -119.727 flat angles P-C4'-P energy: -61.992 tors. eta vs tors. theta energy: -180.216 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: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1913.993813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.993813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.978639 (E_RNA) where: Base-Base interactions energy: -1331.360 where: short stacking energy: -581.073 Base-Backbone interact. energy: -1.040 local terms energy: -583.578152 where: bonds (distance) C4'-P energy: -76.372 bonds (distance) P-C4' energy: -121.293 flat angles C4'-P-C4' energy: -133.382 flat angles P-C4'-P energy: -86.496 tors. eta vs tors. theta energy: -166.034 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1746.495372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.495372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.821094 (E_RNA) where: Base-Base interactions energy: -1189.790 where: short stacking energy: -482.892 Base-Backbone interact. energy: -2.826 local terms energy: -559.205297 where: bonds (distance) C4'-P energy: -98.293 bonds (distance) P-C4' energy: -112.303 flat angles C4'-P-C4' energy: -132.354 flat angles P-C4'-P energy: -84.293 tors. eta vs tors. theta energy: -131.962 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1703.606355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.606355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.244038 (E_RNA) where: Base-Base interactions energy: -1179.489 where: short stacking energy: -487.999 Base-Backbone interact. energy: -1.465 local terms energy: -526.289931 where: bonds (distance) C4'-P energy: -86.513 bonds (distance) P-C4' energy: -94.474 flat angles C4'-P-C4' energy: -125.278 flat angles P-C4'-P energy: -78.659 tors. eta vs tors. theta energy: -141.367 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1639.646608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.646608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.155750 (E_RNA) where: Base-Base interactions energy: -1174.057 where: short stacking energy: -490.494 Base-Backbone interact. energy: 2.778 local terms energy: -471.876372 where: bonds (distance) C4'-P energy: -95.950 bonds (distance) P-C4' energy: -88.492 flat angles C4'-P-C4' energy: -109.199 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -137.345 Dist. restrs. and SS energy: 3.509 (S_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: 298 Temperature: 0.900000 Total energy: -2291.662388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.662388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.760082 (E_RNA) where: Base-Base interactions energy: -1622.650 where: short stacking energy: -674.995 Base-Backbone interact. energy: -1.919 local terms energy: -669.190591 where: bonds (distance) C4'-P energy: -113.796 bonds (distance) P-C4' energy: -121.101 flat angles C4'-P-C4' energy: -144.315 flat angles P-C4'-P energy: -88.471 tors. eta vs tors. theta energy: -201.508 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2191.771628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.771628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.448520 (E_RNA) where: Base-Base interactions energy: -1496.985 where: short stacking energy: -653.172 Base-Backbone interact. energy: -3.436 local terms energy: -694.027759 where: bonds (distance) C4'-P energy: -118.452 bonds (distance) P-C4' energy: -123.940 flat angles C4'-P-C4' energy: -146.534 flat angles P-C4'-P energy: -98.520 tors. eta vs tors. theta energy: -206.583 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2195.529623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.529623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.128035 (E_RNA) where: Base-Base interactions energy: -1521.556 where: short stacking energy: -651.403 Base-Backbone interact. energy: -4.053 local terms energy: -672.519045 where: bonds (distance) C4'-P energy: -118.322 bonds (distance) P-C4' energy: -118.870 flat angles C4'-P-C4' energy: -135.020 flat angles P-C4'-P energy: -97.614 tors. eta vs tors. theta energy: -202.693 Dist. restrs. and SS energy: 2.598 (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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2121.002720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.002720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.094411 (E_RNA) where: Base-Base interactions energy: -1487.855 where: short stacking energy: -620.335 Base-Backbone interact. energy: -4.273 local terms energy: -629.966192 where: bonds (distance) C4'-P energy: -102.598 bonds (distance) P-C4' energy: -112.833 flat angles C4'-P-C4' energy: -143.849 flat angles P-C4'-P energy: -91.669 tors. eta vs tors. theta energy: -179.018 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2003.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.677516 (E_RNA) where: Base-Base interactions energy: -1388.163 where: short stacking energy: -572.786 Base-Backbone interact. energy: 0.691 local terms energy: -618.205559 where: bonds (distance) C4'-P energy: -106.067 bonds (distance) P-C4' energy: -106.844 flat angles C4'-P-C4' energy: -136.276 flat angles P-C4'-P energy: -87.500 tors. eta vs tors. theta energy: -181.519 Dist. restrs. and SS energy: 2.583 (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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1951.574669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.574669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.377742 (E_RNA) where: Base-Base interactions energy: -1354.194 where: short stacking energy: -557.989 Base-Backbone interact. energy: -2.017 local terms energy: -597.166682 where: bonds (distance) C4'-P energy: -107.941 bonds (distance) P-C4' energy: -99.022 flat angles C4'-P-C4' energy: -135.565 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -172.422 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1857.142101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.142101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.235778 (E_RNA) where: Base-Base interactions energy: -1297.252 where: short stacking energy: -553.289 Base-Backbone interact. energy: -2.104 local terms energy: -559.879531 where: bonds (distance) C4'-P energy: -94.574 bonds (distance) P-C4' energy: -109.005 flat angles C4'-P-C4' energy: -112.357 flat angles P-C4'-P energy: -85.507 tors. eta vs tors. theta energy: -158.436 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1755.058963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.058963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.402600 (E_RNA) where: Base-Base interactions energy: -1208.519 where: short stacking energy: -511.216 Base-Backbone interact. energy: 0.545 local terms energy: -549.429548 where: bonds (distance) C4'-P energy: -117.685 bonds (distance) P-C4' energy: -92.701 flat angles C4'-P-C4' energy: -115.990 flat angles P-C4'-P energy: -85.279 tors. eta vs tors. theta energy: -137.775 Dist. restrs. and SS energy: 2.344 (S_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: 298 Temperature: 1.300000 Total energy: -1741.836115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.836115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.691503 (E_RNA) where: Base-Base interactions energy: -1197.676 where: short stacking energy: -512.356 Base-Backbone interact. energy: -1.717 local terms energy: -547.298238 where: bonds (distance) C4'-P energy: -104.460 bonds (distance) P-C4' energy: -109.369 flat angles C4'-P-C4' energy: -108.331 flat angles P-C4'-P energy: -86.436 tors. eta vs tors. theta energy: -138.702 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1642.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.017950 (E_RNA) where: Base-Base interactions energy: -1118.441 where: short stacking energy: -465.176 Base-Backbone interact. energy: -2.786 local terms energy: -525.791256 where: bonds (distance) C4'-P energy: -87.808 bonds (distance) P-C4' energy: -102.094 flat angles C4'-P-C4' energy: -121.097 flat angles P-C4'-P energy: -80.104 tors. eta vs tors. theta energy: -134.688 Dist. restrs. and SS energy: 4.993 (S_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: 299 Temperature: 0.900000 Total energy: -2291.039853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.039853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.821289 (E_RNA) where: Base-Base interactions energy: -1606.144 where: short stacking energy: -663.138 Base-Backbone interact. energy: -3.768 local terms energy: -682.909090 where: bonds (distance) C4'-P energy: -116.885 bonds (distance) P-C4' energy: -125.488 flat angles C4'-P-C4' energy: -141.147 flat angles P-C4'-P energy: -104.048 tors. eta vs tors. theta energy: -195.341 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2234.541165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.541165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.100951 (E_RNA) where: Base-Base interactions energy: -1534.955 where: short stacking energy: -659.299 Base-Backbone interact. energy: -4.373 local terms energy: -696.773381 where: bonds (distance) C4'-P energy: -128.445 bonds (distance) P-C4' energy: -122.793 flat angles C4'-P-C4' energy: -151.384 flat angles P-C4'-P energy: -92.864 tors. eta vs tors. theta energy: -201.289 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2144.344706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.344706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.010758 (E_RNA) where: Base-Base interactions energy: -1479.905 where: short stacking energy: -640.898 Base-Backbone interact. energy: -1.106 local terms energy: -664.999878 where: bonds (distance) C4'-P energy: -111.411 bonds (distance) P-C4' energy: -113.537 flat angles C4'-P-C4' energy: -139.342 flat angles P-C4'-P energy: -98.822 tors. eta vs tors. theta energy: -201.888 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2120.910327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.910327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.949435 (E_RNA) where: Base-Base interactions energy: -1480.494 where: short stacking energy: -608.659 Base-Backbone interact. energy: -1.156 local terms energy: -640.298848 where: bonds (distance) C4'-P energy: -121.360 bonds (distance) P-C4' energy: -109.744 flat angles C4'-P-C4' energy: -122.337 flat angles P-C4'-P energy: -106.704 tors. eta vs tors. theta energy: -180.154 Dist. restrs. and SS energy: 1.039 (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: 299 Temperature: 1.100000 Total energy: -1975.212868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.212868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.223949 (E_RNA) where: Base-Base interactions energy: -1382.728 where: short stacking energy: -588.497 Base-Backbone interact. energy: -1.916 local terms energy: -592.580718 where: bonds (distance) C4'-P energy: -122.322 bonds (distance) P-C4' energy: -85.636 flat angles C4'-P-C4' energy: -126.433 flat angles P-C4'-P energy: -91.537 tors. eta vs tors. theta energy: -166.653 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1953.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.060880 (E_RNA) where: Base-Base interactions energy: -1355.016 where: short stacking energy: -558.495 Base-Backbone interact. energy: 4.510 local terms energy: -604.554428 where: bonds (distance) C4'-P energy: -114.044 bonds (distance) P-C4' energy: -105.095 flat angles C4'-P-C4' energy: -137.819 flat angles P-C4'-P energy: -76.883 tors. eta vs tors. theta energy: -170.713 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1859.480799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.480799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.093159 (E_RNA) where: Base-Base interactions energy: -1285.433 where: short stacking energy: -539.959 Base-Backbone interact. energy: -1.969 local terms energy: -574.690659 where: bonds (distance) C4'-P energy: -99.337 bonds (distance) P-C4' energy: -121.754 flat angles C4'-P-C4' energy: -126.942 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -155.508 Dist. restrs. and SS energy: 2.612 (S_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: -1740.791013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.791013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.011233 (E_RNA) where: Base-Base interactions energy: -1222.775 where: short stacking energy: -508.186 Base-Backbone interact. energy: -3.125 local terms energy: -517.110488 where: bonds (distance) C4'-P energy: -86.188 bonds (distance) P-C4' energy: -106.338 flat angles C4'-P-C4' energy: -117.460 flat angles P-C4'-P energy: -72.253 tors. eta vs tors. theta energy: -134.871 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1691.654591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.654591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.520847 (E_RNA) where: Base-Base interactions energy: -1174.460 where: short stacking energy: -489.345 Base-Backbone interact. energy: 1.426 local terms energy: -523.486800 where: bonds (distance) C4'-P energy: -88.162 bonds (distance) P-C4' energy: -92.421 flat angles C4'-P-C4' energy: -119.247 flat angles P-C4'-P energy: -73.769 tors. eta vs tors. theta energy: -149.888 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1693.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.512171 (E_RNA) where: Base-Base interactions energy: -1206.502 where: short stacking energy: -478.181 Base-Backbone interact. energy: 0.766 local terms energy: -491.776565 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -103.123 flat angles C4'-P-C4' energy: -112.177 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -126.824 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2303.793021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.793021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.959460 (E_RNA) where: Base-Base interactions energy: -1580.753 where: short stacking energy: -688.058 Base-Backbone interact. energy: -1.731 local terms energy: -724.475446 where: bonds (distance) C4'-P energy: -131.837 bonds (distance) P-C4' energy: -130.522 flat angles C4'-P-C4' energy: -145.790 flat angles P-C4'-P energy: -105.153 tors. eta vs tors. theta energy: -211.174 Dist. restrs. and SS energy: 3.166 (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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2239.074583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.074583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.957816 (E_RNA) where: Base-Base interactions energy: -1569.047 where: short stacking energy: -664.070 Base-Backbone interact. energy: -3.339 local terms energy: -668.571080 where: bonds (distance) C4'-P energy: -109.680 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -140.428 flat angles P-C4'-P energy: -103.510 tors. eta vs tors. theta energy: -193.259 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2147.065685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.065685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.547766 (E_RNA) where: Base-Base interactions energy: -1484.648 where: short stacking energy: -640.898 Base-Backbone interact. energy: -1.931 local terms energy: -661.968828 where: bonds (distance) C4'-P energy: -111.098 bonds (distance) P-C4' energy: -123.550 flat angles C4'-P-C4' energy: -133.010 flat angles P-C4'-P energy: -92.728 tors. eta vs tors. theta energy: -201.584 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2119.718123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.718123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.402309 (E_RNA) where: Base-Base interactions energy: -1465.361 where: short stacking energy: -608.355 Base-Backbone interact. energy: -1.872 local terms energy: -654.168776 where: bonds (distance) C4'-P energy: -124.448 bonds (distance) P-C4' energy: -103.382 flat angles C4'-P-C4' energy: -139.397 flat angles P-C4'-P energy: -96.710 tors. eta vs tors. theta energy: -190.232 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: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1972.935781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.935781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.489449 (E_RNA) where: Base-Base interactions energy: -1354.431 where: short stacking energy: -571.226 Base-Backbone interact. energy: -1.672 local terms energy: -619.386212 where: bonds (distance) C4'-P energy: -116.389 bonds (distance) P-C4' energy: -112.988 flat angles C4'-P-C4' energy: -131.992 flat angles P-C4'-P energy: -95.928 tors. eta vs tors. theta energy: -162.089 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1867.056370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.056370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.433884 (E_RNA) where: Base-Base interactions energy: -1262.055 where: short stacking energy: -533.525 Base-Backbone interact. energy: -1.105 local terms energy: -606.274031 where: bonds (distance) C4'-P energy: -103.017 bonds (distance) P-C4' energy: -123.510 flat angles C4'-P-C4' energy: -136.136 flat angles P-C4'-P energy: -91.965 tors. eta vs tors. theta energy: -151.647 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1863.646350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.646350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.333681 (E_RNA) where: Base-Base interactions energy: -1271.751 where: short stacking energy: -539.277 Base-Backbone interact. energy: -2.754 local terms energy: -590.828418 where: bonds (distance) C4'-P energy: -97.032 bonds (distance) P-C4' energy: -122.219 flat angles C4'-P-C4' energy: -125.755 flat angles P-C4'-P energy: -75.748 tors. eta vs tors. theta energy: -170.074 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1730.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.344821 (E_RNA) where: Base-Base interactions energy: -1223.199 where: short stacking energy: -502.057 Base-Backbone interact. energy: -1.052 local terms energy: -509.094111 where: bonds (distance) C4'-P energy: -95.846 bonds (distance) P-C4' energy: -106.800 flat angles C4'-P-C4' energy: -100.822 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -136.584 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1734.705959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.705959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.387955 (E_RNA) where: Base-Base interactions energy: -1206.620 where: short stacking energy: -487.241 Base-Backbone interact. energy: -1.265 local terms energy: -529.502611 where: bonds (distance) C4'-P energy: -107.791 bonds (distance) P-C4' energy: -87.318 flat angles C4'-P-C4' energy: -113.365 flat angles P-C4'-P energy: -84.209 tors. eta vs tors. theta energy: -136.821 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1670.222648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.222648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.820873 (E_RNA) where: Base-Base interactions energy: -1158.489 where: short stacking energy: -505.884 Base-Backbone interact. energy: 0.302 local terms energy: -517.633417 where: bonds (distance) C4'-P energy: -94.621 bonds (distance) P-C4' energy: -107.933 flat angles C4'-P-C4' energy: -113.099 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -135.937 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2279.452122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.452122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.357924 (E_RNA) where: Base-Base interactions energy: -1564.439 where: short stacking energy: -656.371 Base-Backbone interact. energy: -2.877 local terms energy: -715.041843 where: bonds (distance) C4'-P energy: -125.248 bonds (distance) P-C4' energy: -134.189 flat angles C4'-P-C4' energy: -152.623 flat angles P-C4'-P energy: -97.871 tors. eta vs tors. theta energy: -205.111 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2272.630676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.630676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.418549 (E_RNA) where: Base-Base interactions energy: -1585.184 where: short stacking energy: -668.936 Base-Backbone interact. energy: -2.133 local terms energy: -687.101632 where: bonds (distance) C4'-P energy: -130.752 bonds (distance) P-C4' energy: -141.169 flat angles C4'-P-C4' energy: -134.780 flat angles P-C4'-P energy: -90.080 tors. eta vs tors. theta energy: -190.321 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2175.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.394595 (E_RNA) where: Base-Base interactions energy: -1489.884 where: short stacking energy: -639.533 Base-Backbone interact. energy: -4.465 local terms energy: -682.045504 where: bonds (distance) C4'-P energy: -135.079 bonds (distance) P-C4' energy: -116.368 flat angles C4'-P-C4' energy: -145.620 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -194.293 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2126.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.396831 (E_RNA) where: Base-Base interactions energy: -1460.513 where: short stacking energy: -601.315 Base-Backbone interact. energy: -4.133 local terms energy: -664.750588 where: bonds (distance) C4'-P energy: -119.351 bonds (distance) P-C4' energy: -131.261 flat angles C4'-P-C4' energy: -129.800 flat angles P-C4'-P energy: -97.600 tors. eta vs tors. theta energy: -186.739 Dist. restrs. and SS energy: 2.922 (S_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: 301 Temperature: 1.100000 Total energy: -1979.104847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.104847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.674767 (E_RNA) where: Base-Base interactions energy: -1354.826 where: short stacking energy: -583.851 Base-Backbone interact. energy: 2.505 local terms energy: -628.353658 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -124.584 flat angles C4'-P-C4' energy: -128.706 flat angles P-C4'-P energy: -92.304 tors. eta vs tors. theta energy: -175.064 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1916.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.591289 (E_RNA) where: Base-Base interactions energy: -1316.264 where: short stacking energy: -567.928 Base-Backbone interact. energy: 0.056 local terms energy: -602.382499 where: bonds (distance) C4'-P energy: -116.756 bonds (distance) P-C4' energy: -110.991 flat angles C4'-P-C4' energy: -119.453 flat angles P-C4'-P energy: -86.494 tors. eta vs tors. theta energy: -168.688 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1834.340991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.340991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.823790 (E_RNA) where: Base-Base interactions energy: -1266.362 where: short stacking energy: -546.862 Base-Backbone interact. energy: -2.244 local terms energy: -568.217719 where: bonds (distance) C4'-P energy: -114.523 bonds (distance) P-C4' energy: -99.731 flat angles C4'-P-C4' energy: -130.564 flat angles P-C4'-P energy: -76.780 tors. eta vs tors. theta energy: -146.620 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1758.314017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.314017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.921330 (E_RNA) where: Base-Base interactions energy: -1208.166 where: short stacking energy: -496.058 Base-Backbone interact. energy: 0.860 local terms energy: -554.615257 where: bonds (distance) C4'-P energy: -95.663 bonds (distance) P-C4' energy: -100.002 flat angles C4'-P-C4' energy: -128.363 flat angles P-C4'-P energy: -86.552 tors. eta vs tors. theta energy: -144.035 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1658.106423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.106423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.072350 (E_RNA) where: Base-Base interactions energy: -1127.707 where: short stacking energy: -461.134 Base-Backbone interact. energy: -4.160 local terms energy: -529.204816 where: bonds (distance) C4'-P energy: -108.359 bonds (distance) P-C4' energy: -95.613 flat angles C4'-P-C4' energy: -115.435 flat angles P-C4'-P energy: -81.058 tors. eta vs tors. theta energy: -128.741 Dist. restrs. and SS energy: 2.966 (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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1673.388473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.388473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.040536 (E_RNA) where: Base-Base interactions energy: -1163.723 where: short stacking energy: -480.202 Base-Backbone interact. energy: 0.902 local terms energy: -513.220205 where: bonds (distance) C4'-P energy: -102.176 bonds (distance) P-C4' energy: -104.902 flat angles C4'-P-C4' energy: -108.958 flat angles P-C4'-P energy: -72.467 tors. eta vs tors. theta energy: -124.718 Dist. restrs. and SS energy: 2.652 (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: 302 Temperature: 0.900000 Total energy: -2295.146721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.727921 (E_RNA) where: Base-Base interactions energy: -1593.433 where: short stacking energy: -680.342 Base-Backbone interact. energy: -5.145 local terms energy: -698.149769 where: bonds (distance) C4'-P energy: -123.037 bonds (distance) P-C4' energy: -101.583 flat angles C4'-P-C4' energy: -151.981 flat angles P-C4'-P energy: -115.211 tors. eta vs tors. theta energy: -206.337 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2245.065911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.065911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.506677 (E_RNA) where: Base-Base interactions energy: -1561.498 where: short stacking energy: -649.764 Base-Backbone interact. energy: -1.238 local terms energy: -683.770867 where: bonds (distance) C4'-P energy: -119.165 bonds (distance) P-C4' energy: -124.492 flat angles C4'-P-C4' energy: -141.408 flat angles P-C4'-P energy: -96.386 tors. eta vs tors. theta energy: -202.320 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2179.048489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.048489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.581673 (E_RNA) where: Base-Base interactions energy: -1507.034 where: short stacking energy: -656.474 Base-Backbone interact. energy: -1.153 local terms energy: -672.393787 where: bonds (distance) C4'-P energy: -114.230 bonds (distance) P-C4' energy: -126.570 flat angles C4'-P-C4' energy: -130.619 flat angles P-C4'-P energy: -99.565 tors. eta vs tors. theta energy: -201.410 Dist. restrs. and SS energy: 1.533 (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: 302 Temperature: 1.050000 Total energy: -2146.134683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.134683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.352349 (E_RNA) where: Base-Base interactions energy: -1525.666 where: short stacking energy: -631.988 Base-Backbone interact. energy: -3.824 local terms energy: -617.862214 where: bonds (distance) C4'-P energy: -109.077 bonds (distance) P-C4' energy: -110.087 flat angles C4'-P-C4' energy: -128.676 flat angles P-C4'-P energy: -86.296 tors. eta vs tors. theta energy: -183.726 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1996.785230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.785230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.339331 (E_RNA) where: Base-Base interactions energy: -1370.844 where: short stacking energy: -583.486 Base-Backbone interact. energy: -0.742 local terms energy: -627.753106 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -122.321 flat angles C4'-P-C4' energy: -134.718 flat angles P-C4'-P energy: -81.583 tors. eta vs tors. theta energy: -179.479 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1862.916885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.916885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.659002 (E_RNA) where: Base-Base interactions energy: -1272.730 where: short stacking energy: -526.638 Base-Backbone interact. energy: -2.549 local terms energy: -589.379751 where: bonds (distance) C4'-P energy: -110.923 bonds (distance) P-C4' energy: -97.067 flat angles C4'-P-C4' energy: -141.707 flat angles P-C4'-P energy: -82.524 tors. eta vs tors. theta energy: -157.158 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1824.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.241301 (E_RNA) where: Base-Base interactions energy: -1293.473 where: short stacking energy: -540.981 Base-Backbone interact. energy: -2.031 local terms energy: -532.736969 where: bonds (distance) C4'-P energy: -79.037 bonds (distance) P-C4' energy: -108.802 flat angles C4'-P-C4' energy: -118.056 flat angles P-C4'-P energy: -88.956 tors. eta vs tors. theta energy: -137.886 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1773.604435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.604435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.957001 (E_RNA) where: Base-Base interactions energy: -1253.088 where: short stacking energy: -526.038 Base-Backbone interact. energy: -4.289 local terms energy: -520.580384 where: bonds (distance) C4'-P energy: -110.603 bonds (distance) P-C4' energy: -88.685 flat angles C4'-P-C4' energy: -107.248 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -151.439 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1698.418136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.418136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.525963 (E_RNA) where: Base-Base interactions energy: -1203.510 where: short stacking energy: -489.292 Base-Backbone interact. energy: -2.596 local terms energy: -494.419805 where: bonds (distance) C4'-P energy: -96.631 bonds (distance) P-C4' energy: -81.926 flat angles C4'-P-C4' energy: -123.253 flat angles P-C4'-P energy: -67.041 tors. eta vs tors. theta energy: -125.569 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1638.983125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.983125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.825877 (E_RNA) where: Base-Base interactions energy: -1111.695 where: short stacking energy: -469.512 Base-Backbone interact. energy: 0.777 local terms energy: -530.907644 where: bonds (distance) C4'-P energy: -110.036 bonds (distance) P-C4' energy: -113.173 flat angles C4'-P-C4' energy: -112.549 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -137.351 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2304.581547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.581547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.677530 (E_RNA) where: Base-Base interactions energy: -1584.543 where: short stacking energy: -659.947 Base-Backbone interact. energy: -0.893 local terms energy: -720.241775 where: bonds (distance) C4'-P energy: -135.410 bonds (distance) P-C4' energy: -112.180 flat angles C4'-P-C4' energy: -154.434 flat angles P-C4'-P energy: -112.442 tors. eta vs tors. theta energy: -205.776 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2269.364194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.364194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.597894 (E_RNA) where: Base-Base interactions energy: -1557.261 where: short stacking energy: -666.662 Base-Backbone interact. energy: -3.153 local terms energy: -710.184666 where: bonds (distance) C4'-P energy: -121.349 bonds (distance) P-C4' energy: -138.736 flat angles C4'-P-C4' energy: -146.259 flat angles P-C4'-P energy: -102.332 tors. eta vs tors. theta energy: -201.508 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2139.752562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.752562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.464581 (E_RNA) where: Base-Base interactions energy: -1464.249 where: short stacking energy: -650.769 Base-Backbone interact. energy: -2.762 local terms energy: -674.453566 where: bonds (distance) C4'-P energy: -105.846 bonds (distance) P-C4' energy: -136.576 flat angles C4'-P-C4' energy: -135.869 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -194.443 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2112.887082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.887082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.124859 (E_RNA) where: Base-Base interactions energy: -1466.180 where: short stacking energy: -605.204 Base-Backbone interact. energy: 0.933 local terms energy: -648.877656 where: bonds (distance) C4'-P energy: -99.127 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -141.014 flat angles P-C4'-P energy: -93.045 tors. eta vs tors. theta energy: -186.174 Dist. restrs. and SS energy: 1.238 (S_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: 303 Temperature: 1.100000 Total energy: -2051.144890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.144890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.106875 (E_RNA) where: Base-Base interactions energy: -1396.295 where: short stacking energy: -593.692 Base-Backbone interact. energy: -3.046 local terms energy: -652.765904 where: bonds (distance) C4'-P energy: -116.141 bonds (distance) P-C4' energy: -117.399 flat angles C4'-P-C4' energy: -133.030 flat angles P-C4'-P energy: -98.032 tors. eta vs tors. theta energy: -188.164 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1873.065881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.065881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.813621 (E_RNA) where: Base-Base interactions energy: -1289.165 where: short stacking energy: -552.155 Base-Backbone interact. energy: -0.409 local terms energy: -586.239459 where: bonds (distance) C4'-P energy: -102.069 bonds (distance) P-C4' energy: -117.205 flat angles C4'-P-C4' energy: -133.337 flat angles P-C4'-P energy: -82.337 tors. eta vs tors. theta energy: -151.291 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: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1863.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.039811 (E_RNA) where: Base-Base interactions energy: -1283.878 where: short stacking energy: -535.662 Base-Backbone interact. energy: -1.073 local terms energy: -581.089018 where: bonds (distance) C4'-P energy: -98.966 bonds (distance) P-C4' energy: -123.036 flat angles C4'-P-C4' energy: -125.360 flat angles P-C4'-P energy: -67.398 tors. eta vs tors. theta energy: -166.329 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1757.837355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.837355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.631854 (E_RNA) where: Base-Base interactions energy: -1216.357 where: short stacking energy: -508.739 Base-Backbone interact. energy: -1.900 local terms energy: -544.374689 where: bonds (distance) C4'-P energy: -115.906 bonds (distance) P-C4' energy: -107.378 flat angles C4'-P-C4' energy: -110.221 flat angles P-C4'-P energy: -62.013 tors. eta vs tors. theta energy: -148.857 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1722.367515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.367515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.992939 (E_RNA) where: Base-Base interactions energy: -1188.165 where: short stacking energy: -496.243 Base-Backbone interact. energy: -0.724 local terms energy: -536.104054 where: bonds (distance) C4'-P energy: -92.707 bonds (distance) P-C4' energy: -113.902 flat angles C4'-P-C4' energy: -121.614 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -137.397 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1647.173180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.606349 (E_RNA) where: Base-Base interactions energy: -1166.013 where: short stacking energy: -500.373 Base-Backbone interact. energy: -0.210 local terms energy: -484.383298 where: bonds (distance) C4'-P energy: -85.000 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -63.613 tors. eta vs tors. theta energy: -148.568 Dist. restrs. and SS energy: 3.433 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2314.607731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.607731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.517103 (E_RNA) where: Base-Base interactions energy: -1613.304 where: short stacking energy: -665.631 Base-Backbone interact. energy: -1.898 local terms energy: -701.315336 where: bonds (distance) C4'-P energy: -122.328 bonds (distance) P-C4' energy: -119.637 flat angles C4'-P-C4' energy: -140.451 flat angles P-C4'-P energy: -116.234 tors. eta vs tors. theta energy: -202.666 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2237.063324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.063324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.295838 (E_RNA) where: Base-Base interactions energy: -1535.591 where: short stacking energy: -644.786 Base-Backbone interact. energy: -3.026 local terms energy: -699.678728 where: bonds (distance) C4'-P energy: -125.734 bonds (distance) P-C4' energy: -127.603 flat angles C4'-P-C4' energy: -144.346 flat angles P-C4'-P energy: -101.786 tors. eta vs tors. theta energy: -200.210 Dist. restrs. and SS energy: 1.233 (S_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: 304 Temperature: 1.000000 Total energy: -2145.196712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.196712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.425243 (E_RNA) where: Base-Base interactions energy: -1503.320 where: short stacking energy: -628.290 Base-Backbone interact. energy: -2.276 local terms energy: -641.828570 where: bonds (distance) C4'-P energy: -110.869 bonds (distance) P-C4' energy: -130.200 flat angles C4'-P-C4' energy: -131.024 flat angles P-C4'-P energy: -87.815 tors. eta vs tors. theta energy: -181.921 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2121.293438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.293438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.025252 (E_RNA) where: Base-Base interactions energy: -1501.111 where: short stacking energy: -611.835 Base-Backbone interact. energy: -3.442 local terms energy: -618.472532 where: bonds (distance) C4'-P energy: -113.281 bonds (distance) P-C4' energy: -120.213 flat angles C4'-P-C4' energy: -119.767 flat angles P-C4'-P energy: -83.655 tors. eta vs tors. theta energy: -181.557 Dist. restrs. and SS energy: 1.732 (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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1994.620042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.620042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.804722 (E_RNA) where: Base-Base interactions energy: -1396.401 where: short stacking energy: -571.243 Base-Backbone interact. energy: 2.372 local terms energy: -602.776219 where: bonds (distance) C4'-P energy: -99.654 bonds (distance) P-C4' energy: -106.612 flat angles C4'-P-C4' energy: -132.089 flat angles P-C4'-P energy: -83.405 tors. eta vs tors. theta energy: -181.015 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1865.231710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.231710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.558854 (E_RNA) where: Base-Base interactions energy: -1278.853 where: short stacking energy: -544.953 Base-Backbone interact. energy: -4.052 local terms energy: -586.653884 where: bonds (distance) C4'-P energy: -94.561 bonds (distance) P-C4' energy: -112.934 flat angles C4'-P-C4' energy: -131.516 flat angles P-C4'-P energy: -95.801 tors. eta vs tors. theta energy: -151.841 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1856.377712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.377712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.189724 (E_RNA) where: Base-Base interactions energy: -1283.762 where: short stacking energy: -542.421 Base-Backbone interact. energy: 1.668 local terms energy: -577.095459 where: bonds (distance) C4'-P energy: -100.803 bonds (distance) P-C4' energy: -113.941 flat angles C4'-P-C4' energy: -124.343 flat angles P-C4'-P energy: -85.943 tors. eta vs tors. theta energy: -152.065 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1767.383439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.383439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.961828 (E_RNA) where: Base-Base interactions energy: -1209.505 where: short stacking energy: -498.270 Base-Backbone interact. energy: -3.704 local terms energy: -558.752714 where: bonds (distance) C4'-P energy: -109.922 bonds (distance) P-C4' energy: -116.693 flat angles C4'-P-C4' energy: -108.677 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -140.059 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1719.946388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.946388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.577051 (E_RNA) where: Base-Base interactions energy: -1163.572 where: short stacking energy: -468.978 Base-Backbone interact. energy: -4.292 local terms energy: -553.712465 where: bonds (distance) C4'-P energy: -103.213 bonds (distance) P-C4' energy: -111.739 flat angles C4'-P-C4' energy: -110.463 flat angles P-C4'-P energy: -83.056 tors. eta vs tors. theta energy: -145.241 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1649.483280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.689567 (E_RNA) where: Base-Base interactions energy: -1164.681 where: short stacking energy: -481.668 Base-Backbone interact. energy: -4.256 local terms energy: -482.751706 where: bonds (distance) C4'-P energy: -92.435 bonds (distance) P-C4' energy: -78.846 flat angles C4'-P-C4' energy: -114.720 flat angles P-C4'-P energy: -64.532 tors. eta vs tors. theta energy: -132.217 Dist. restrs. and SS energy: 2.206 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2327.394979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.394979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.732989 (E_RNA) where: Base-Base interactions energy: -1629.819 where: short stacking energy: -675.797 Base-Backbone interact. energy: -3.422 local terms energy: -695.491610 where: bonds (distance) C4'-P energy: -121.727 bonds (distance) P-C4' energy: -123.100 flat angles C4'-P-C4' energy: -142.824 flat angles P-C4'-P energy: -101.610 tors. eta vs tors. theta energy: -206.231 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2249.004090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.004090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.893502 (E_RNA) where: Base-Base interactions energy: -1560.301 where: short stacking energy: -665.972 Base-Backbone interact. energy: -0.173 local terms energy: -689.418968 where: bonds (distance) C4'-P energy: -126.763 bonds (distance) P-C4' energy: -110.542 flat angles C4'-P-C4' energy: -146.131 flat angles P-C4'-P energy: -106.870 tors. eta vs tors. theta energy: -199.113 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2171.536384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.536384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.881936 (E_RNA) where: Base-Base interactions energy: -1510.494 where: short stacking energy: -648.586 Base-Backbone interact. energy: -1.029 local terms energy: -661.359275 where: bonds (distance) C4'-P energy: -112.696 bonds (distance) P-C4' energy: -103.219 flat angles C4'-P-C4' energy: -152.756 flat angles P-C4'-P energy: -87.124 tors. eta vs tors. theta energy: -205.565 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2127.564013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.514511 (E_RNA) where: Base-Base interactions energy: -1461.456 where: short stacking energy: -612.802 Base-Backbone interact. energy: -4.105 local terms energy: -663.953351 where: bonds (distance) C4'-P energy: -105.535 bonds (distance) P-C4' energy: -132.519 flat angles C4'-P-C4' energy: -146.757 flat angles P-C4'-P energy: -88.444 tors. eta vs tors. theta energy: -190.699 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2041.416193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.416193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.917661 (E_RNA) where: Base-Base interactions energy: -1433.861 where: short stacking energy: -595.766 Base-Backbone interact. energy: -0.692 local terms energy: -608.364175 where: bonds (distance) C4'-P energy: -116.750 bonds (distance) P-C4' energy: -107.971 flat angles C4'-P-C4' energy: -130.347 flat angles P-C4'-P energy: -80.884 tors. eta vs tors. theta energy: -172.411 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1843.555812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.555812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.780355 (E_RNA) where: Base-Base interactions energy: -1272.214 where: short stacking energy: -543.169 Base-Backbone interact. energy: -1.662 local terms energy: -571.904052 where: bonds (distance) C4'-P energy: -109.549 bonds (distance) P-C4' energy: -98.428 flat angles C4'-P-C4' energy: -116.306 flat angles P-C4'-P energy: -93.122 tors. eta vs tors. theta energy: -154.500 Dist. restrs. and SS energy: 2.225 (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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1811.410339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.410339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.866640 (E_RNA) where: Base-Base interactions energy: -1264.545 where: short stacking energy: -528.136 Base-Backbone interact. energy: -1.628 local terms energy: -547.693972 where: bonds (distance) C4'-P energy: -98.123 bonds (distance) P-C4' energy: -105.315 flat angles C4'-P-C4' energy: -124.245 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1820.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.148849 (E_RNA) where: Base-Base interactions energy: -1267.687 where: short stacking energy: -536.273 Base-Backbone interact. energy: 0.160 local terms energy: -554.621159 where: bonds (distance) C4'-P energy: -99.787 bonds (distance) P-C4' energy: -97.702 flat angles C4'-P-C4' energy: -115.441 flat angles P-C4'-P energy: -83.422 tors. eta vs tors. theta energy: -158.269 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1708.961857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.961857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.962719 (E_RNA) where: Base-Base interactions energy: -1197.125 where: short stacking energy: -501.097 Base-Backbone interact. energy: 1.734 local terms energy: -515.571980 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -87.388 flat angles C4'-P-C4' energy: -119.961 flat angles P-C4'-P energy: -75.149 tors. eta vs tors. theta energy: -140.856 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1665.031619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.031619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.789369 (E_RNA) where: Base-Base interactions energy: -1160.976 where: short stacking energy: -468.800 Base-Backbone interact. energy: -3.379 local terms energy: -505.433745 where: bonds (distance) C4'-P energy: -105.614 bonds (distance) P-C4' energy: -95.840 flat angles C4'-P-C4' energy: -114.365 flat angles P-C4'-P energy: -63.999 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: 4.758 (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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2305.482149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.482149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.108765 (E_RNA) where: Base-Base interactions energy: -1610.558 where: short stacking energy: -662.681 Base-Backbone interact. energy: -3.113 local terms energy: -693.437998 where: bonds (distance) C4'-P energy: -129.980 bonds (distance) P-C4' energy: -118.198 flat angles C4'-P-C4' energy: -143.062 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -200.479 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2255.797997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.865337 (E_RNA) where: Base-Base interactions energy: -1561.283 where: short stacking energy: -659.320 Base-Backbone interact. energy: -3.902 local terms energy: -692.680721 where: bonds (distance) C4'-P energy: -143.510 bonds (distance) P-C4' energy: -125.833 flat angles C4'-P-C4' energy: -128.330 flat angles P-C4'-P energy: -96.809 tors. eta vs tors. theta energy: -198.199 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2151.673578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.673578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.443450 (E_RNA) where: Base-Base interactions energy: -1507.428 where: short stacking energy: -668.763 Base-Backbone interact. energy: -3.055 local terms energy: -642.960234 where: bonds (distance) C4'-P energy: -102.317 bonds (distance) P-C4' energy: -119.983 flat angles C4'-P-C4' energy: -140.230 flat angles P-C4'-P energy: -80.117 tors. eta vs tors. theta energy: -200.314 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2107.233186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.233186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.951031 (E_RNA) where: Base-Base interactions energy: -1491.227 where: short stacking energy: -619.153 Base-Backbone interact. energy: -3.014 local terms energy: -614.710000 where: bonds (distance) C4'-P energy: -117.423 bonds (distance) P-C4' energy: -106.467 flat angles C4'-P-C4' energy: -127.022 flat angles P-C4'-P energy: -82.036 tors. eta vs tors. theta energy: -181.763 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2003.529050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.529050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.172378 (E_RNA) where: Base-Base interactions energy: -1394.864 where: short stacking energy: -626.652 Base-Backbone interact. energy: -1.334 local terms energy: -608.974519 where: bonds (distance) C4'-P energy: -115.246 bonds (distance) P-C4' energy: -103.202 flat angles C4'-P-C4' energy: -129.040 flat angles P-C4'-P energy: -79.596 tors. eta vs tors. theta energy: -181.889 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1904.987052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.987052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.469615 (E_RNA) where: Base-Base interactions energy: -1331.636 where: short stacking energy: -555.692 Base-Backbone interact. energy: -3.155 local terms energy: -574.679260 where: bonds (distance) C4'-P energy: -98.754 bonds (distance) P-C4' energy: -116.079 flat angles C4'-P-C4' energy: -115.029 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -164.664 Dist. restrs. and SS energy: 4.483 (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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1848.847551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.847551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.181050 (E_RNA) where: Base-Base interactions energy: -1264.289 where: short stacking energy: -536.797 Base-Backbone interact. energy: -1.047 local terms energy: -585.845503 where: bonds (distance) C4'-P energy: -105.434 bonds (distance) P-C4' energy: -122.210 flat angles C4'-P-C4' energy: -132.036 flat angles P-C4'-P energy: -80.565 tors. eta vs tors. theta energy: -145.600 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1762.716108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.716108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.262514 (E_RNA) where: Base-Base interactions energy: -1215.556 where: short stacking energy: -497.658 Base-Backbone interact. energy: -2.452 local terms energy: -547.254219 where: bonds (distance) C4'-P energy: -92.471 bonds (distance) P-C4' energy: -107.829 flat angles C4'-P-C4' energy: -140.592 flat angles P-C4'-P energy: -62.631 tors. eta vs tors. theta energy: -143.730 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1746.236900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.236900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.574417 (E_RNA) where: Base-Base interactions energy: -1213.102 where: short stacking energy: -500.022 Base-Backbone interact. energy: 2.619 local terms energy: -540.091099 where: bonds (distance) C4'-P energy: -118.079 bonds (distance) P-C4' energy: -109.797 flat angles C4'-P-C4' energy: -115.526 flat angles P-C4'-P energy: -69.255 tors. eta vs tors. theta energy: -127.434 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1639.798520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.798520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.275476 (E_RNA) where: Base-Base interactions energy: -1158.731 where: short stacking energy: -485.631 Base-Backbone interact. energy: -1.660 local terms energy: -482.884985 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -103.718 flat angles C4'-P-C4' energy: -103.585 flat angles P-C4'-P energy: -75.597 tors. eta vs tors. theta energy: -126.854 Dist. restrs. and SS energy: 3.477 (S_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: 307 Temperature: 0.900000 Total energy: -2294.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.296243 (E_RNA) where: Base-Base interactions energy: -1585.952 where: short stacking energy: -637.161 Base-Backbone interact. energy: -4.546 local terms energy: -705.798104 where: bonds (distance) C4'-P energy: -117.453 bonds (distance) P-C4' energy: -133.336 flat angles C4'-P-C4' energy: -156.635 flat angles P-C4'-P energy: -99.884 tors. eta vs tors. theta energy: -198.489 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2241.109396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.109396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.578540 (E_RNA) where: Base-Base interactions energy: -1563.870 where: short stacking energy: -673.749 Base-Backbone interact. energy: -2.679 local terms energy: -678.029548 where: bonds (distance) C4'-P energy: -114.475 bonds (distance) P-C4' energy: -117.372 flat angles C4'-P-C4' energy: -144.517 flat angles P-C4'-P energy: -102.388 tors. eta vs tors. theta energy: -199.278 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2145.339949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.339949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.713672 (E_RNA) where: Base-Base interactions energy: -1490.116 where: short stacking energy: -643.931 Base-Backbone interact. energy: -2.852 local terms energy: -653.746199 where: bonds (distance) C4'-P energy: -103.877 bonds (distance) P-C4' energy: -125.666 flat angles C4'-P-C4' energy: -134.166 flat angles P-C4'-P energy: -92.180 tors. eta vs tors. theta energy: -197.857 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2106.457263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.457263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.795350 (E_RNA) where: Base-Base interactions energy: -1459.324 where: short stacking energy: -626.145 Base-Backbone interact. energy: -1.090 local terms energy: -648.381395 where: bonds (distance) C4'-P energy: -101.027 bonds (distance) P-C4' energy: -122.332 flat angles C4'-P-C4' energy: -141.089 flat angles P-C4'-P energy: -88.790 tors. eta vs tors. theta energy: -195.144 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1984.432109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.432109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.926862 (E_RNA) where: Base-Base interactions energy: -1377.135 where: short stacking energy: -586.235 Base-Backbone interact. energy: -1.810 local terms energy: -606.981968 where: bonds (distance) C4'-P energy: -106.694 bonds (distance) P-C4' energy: -101.603 flat angles C4'-P-C4' energy: -136.804 flat angles P-C4'-P energy: -76.453 tors. eta vs tors. theta energy: -185.429 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1831.308084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.308084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.845466 (E_RNA) where: Base-Base interactions energy: -1289.266 where: short stacking energy: -526.680 Base-Backbone interact. energy: -2.674 local terms energy: -545.905034 where: bonds (distance) C4'-P energy: -87.374 bonds (distance) P-C4' energy: -115.285 flat angles C4'-P-C4' energy: -124.842 flat angles P-C4'-P energy: -68.070 tors. eta vs tors. theta energy: -150.333 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1806.144281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.144281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.634617 (E_RNA) where: Base-Base interactions energy: -1242.621 where: short stacking energy: -514.448 Base-Backbone interact. energy: -2.762 local terms energy: -565.251606 where: bonds (distance) C4'-P energy: -105.844 bonds (distance) P-C4' energy: -101.613 flat angles C4'-P-C4' energy: -125.412 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -143.725 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1802.230955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.230955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.830882 (E_RNA) where: Base-Base interactions energy: -1251.348 where: short stacking energy: -525.215 Base-Backbone interact. energy: -2.614 local terms energy: -550.868746 where: bonds (distance) C4'-P energy: -94.646 bonds (distance) P-C4' energy: -109.323 flat angles C4'-P-C4' energy: -111.232 flat angles P-C4'-P energy: -78.731 tors. eta vs tors. theta energy: -156.938 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1754.227735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.227735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.241132 (E_RNA) where: Base-Base interactions energy: -1228.554 where: short stacking energy: -500.298 Base-Backbone interact. energy: 9.151 local terms energy: -537.838118 where: bonds (distance) C4'-P energy: -108.591 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -118.487 flat angles P-C4'-P energy: -63.017 tors. eta vs tors. theta energy: -145.354 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1648.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.635977 (E_RNA) where: Base-Base interactions energy: -1149.778 where: short stacking energy: -452.445 Base-Backbone interact. energy: -2.933 local terms energy: -498.925320 where: bonds (distance) C4'-P energy: -101.878 bonds (distance) P-C4' energy: -84.077 flat angles C4'-P-C4' energy: -111.359 flat angles P-C4'-P energy: -79.880 tors. eta vs tors. theta energy: -121.731 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2330.737157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.737157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.785773 (E_RNA) where: Base-Base interactions energy: -1624.983 where: short stacking energy: -666.246 Base-Backbone interact. energy: -5.141 local terms energy: -702.661460 where: bonds (distance) C4'-P energy: -131.364 bonds (distance) P-C4' energy: -141.436 flat angles C4'-P-C4' energy: -141.838 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -197.628 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2246.242354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.242354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.287656 (E_RNA) where: Base-Base interactions energy: -1597.930 where: short stacking energy: -641.728 Base-Backbone interact. energy: 1.175 local terms energy: -651.532374 where: bonds (distance) C4'-P energy: -120.091 bonds (distance) P-C4' energy: -115.657 flat angles C4'-P-C4' energy: -134.731 flat angles P-C4'-P energy: -91.296 tors. eta vs tors. theta energy: -189.758 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2185.438495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.438495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.934693 (E_RNA) where: Base-Base interactions energy: -1491.509 where: short stacking energy: -631.355 Base-Backbone interact. energy: -2.567 local terms energy: -692.859026 where: bonds (distance) C4'-P energy: -120.734 bonds (distance) P-C4' energy: -135.094 flat angles C4'-P-C4' energy: -149.360 flat angles P-C4'-P energy: -102.784 tors. eta vs tors. theta energy: -184.888 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2092.014841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.014841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.056686 (E_RNA) where: Base-Base interactions energy: -1444.143 where: short stacking energy: -610.260 Base-Backbone interact. energy: 0.392 local terms energy: -650.305302 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -121.827 flat angles C4'-P-C4' energy: -140.242 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -190.490 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1894.231437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.231437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.428263 (E_RNA) where: Base-Base interactions energy: -1316.415 where: short stacking energy: -561.296 Base-Backbone interact. energy: 1.320 local terms energy: -583.333231 where: bonds (distance) C4'-P energy: -113.515 bonds (distance) P-C4' energy: -108.578 flat angles C4'-P-C4' energy: -123.828 flat angles P-C4'-P energy: -79.268 tors. eta vs tors. theta energy: -158.144 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1937.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.488003 (E_RNA) where: Base-Base interactions energy: -1339.748 where: short stacking energy: -564.463 Base-Backbone interact. energy: -0.355 local terms energy: -601.384790 where: bonds (distance) C4'-P energy: -110.232 bonds (distance) P-C4' energy: -109.922 flat angles C4'-P-C4' energy: -130.936 flat angles P-C4'-P energy: -82.441 tors. eta vs tors. theta energy: -167.853 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1802.035971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.035971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.159217 (E_RNA) where: Base-Base interactions energy: -1249.748 where: short stacking energy: -533.378 Base-Backbone interact. energy: -2.361 local terms energy: -552.050617 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -114.470 flat angles C4'-P-C4' energy: -121.413 flat angles P-C4'-P energy: -69.062 tors. eta vs tors. theta energy: -147.184 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1761.284487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.284487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.893931 (E_RNA) where: Base-Base interactions energy: -1232.506 where: short stacking energy: -510.224 Base-Backbone interact. energy: -1.707 local terms energy: -530.680744 where: bonds (distance) C4'-P energy: -94.309 bonds (distance) P-C4' energy: -92.749 flat angles C4'-P-C4' energy: -127.696 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -146.548 Dist. restrs. and SS energy: 3.609 (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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1689.807669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.807669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.230967 (E_RNA) where: Base-Base interactions energy: -1136.653 where: short stacking energy: -497.083 Base-Backbone interact. energy: -4.466 local terms energy: -554.112155 where: bonds (distance) C4'-P energy: -108.433 bonds (distance) P-C4' energy: -111.458 flat angles C4'-P-C4' energy: -116.443 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -139.027 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1639.076240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.076240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.286899 (E_RNA) where: Base-Base interactions energy: -1139.469 where: short stacking energy: -477.068 Base-Backbone interact. energy: -3.386 local terms energy: -502.431969 where: bonds (distance) C4'-P energy: -87.495 bonds (distance) P-C4' energy: -92.289 flat angles C4'-P-C4' energy: -114.028 flat angles P-C4'-P energy: -81.874 tors. eta vs tors. theta energy: -126.745 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2305.427896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.427896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.945795 (E_RNA) where: Base-Base interactions energy: -1638.701 where: short stacking energy: -667.440 Base-Backbone interact. energy: -4.731 local terms energy: -664.514035 where: bonds (distance) C4'-P energy: -118.951 bonds (distance) P-C4' energy: -118.075 flat angles C4'-P-C4' energy: -139.581 flat angles P-C4'-P energy: -93.037 tors. eta vs tors. theta energy: -194.870 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2256.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.460001 (E_RNA) where: Base-Base interactions energy: -1569.815 where: short stacking energy: -674.859 Base-Backbone interact. energy: -2.347 local terms energy: -686.298376 where: bonds (distance) C4'-P energy: -108.512 bonds (distance) P-C4' energy: -124.285 flat angles C4'-P-C4' energy: -141.236 flat angles P-C4'-P energy: -105.799 tors. eta vs tors. theta energy: -206.467 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2161.104630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.104630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.105186 (E_RNA) where: Base-Base interactions energy: -1511.188 where: short stacking energy: -630.848 Base-Backbone interact. energy: -2.016 local terms energy: -649.901677 where: bonds (distance) C4'-P energy: -121.022 bonds (distance) P-C4' energy: -107.616 flat angles C4'-P-C4' energy: -144.172 flat angles P-C4'-P energy: -96.256 tors. eta vs tors. theta energy: -180.836 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2086.168179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.168179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.313022 (E_RNA) where: Base-Base interactions energy: -1460.727 where: short stacking energy: -633.999 Base-Backbone interact. energy: -1.481 local terms energy: -626.104826 where: bonds (distance) C4'-P energy: -107.597 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -129.222 flat angles P-C4'-P energy: -80.570 tors. eta vs tors. theta energy: -196.444 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1951.319105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.319105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.097551 (E_RNA) where: Base-Base interactions energy: -1318.647 where: short stacking energy: -545.565 Base-Backbone interact. energy: -0.563 local terms energy: -634.887425 where: bonds (distance) C4'-P energy: -113.388 bonds (distance) P-C4' energy: -119.245 flat angles C4'-P-C4' energy: -136.880 flat angles P-C4'-P energy: -97.432 tors. eta vs tors. theta energy: -167.941 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1951.293036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.293036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.681422 (E_RNA) where: Base-Base interactions energy: -1334.433 where: short stacking energy: -552.366 Base-Backbone interact. energy: -0.386 local terms energy: -619.861583 where: bonds (distance) C4'-P energy: -104.010 bonds (distance) P-C4' energy: -108.442 flat angles C4'-P-C4' energy: -145.124 flat angles P-C4'-P energy: -88.146 tors. eta vs tors. theta energy: -174.140 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1860.845041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.845041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.821316 (E_RNA) where: Base-Base interactions energy: -1285.418 where: short stacking energy: -531.481 Base-Backbone interact. energy: 2.167 local terms energy: -579.570265 where: bonds (distance) C4'-P energy: -103.302 bonds (distance) P-C4' energy: -106.104 flat angles C4'-P-C4' energy: -134.864 flat angles P-C4'-P energy: -81.930 tors. eta vs tors. theta energy: -153.370 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1725.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.896651 (E_RNA) where: Base-Base interactions energy: -1213.634 where: short stacking energy: -510.299 Base-Backbone interact. energy: -5.047 local terms energy: -511.215502 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -94.069 flat angles C4'-P-C4' energy: -111.575 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -146.784 Dist. restrs. and SS energy: 3.961 (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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1777.322911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.322911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.295223 (E_RNA) where: Base-Base interactions energy: -1238.859 where: short stacking energy: -526.595 Base-Backbone interact. energy: -1.610 local terms energy: -540.826965 where: bonds (distance) C4'-P energy: -91.721 bonds (distance) P-C4' energy: -113.206 flat angles C4'-P-C4' energy: -110.519 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -150.715 Dist. restrs. and SS energy: 3.972 (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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1666.317492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.317492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.858300 (E_RNA) where: Base-Base interactions energy: -1160.603 where: short stacking energy: -483.211 Base-Backbone interact. energy: -2.363 local terms energy: -505.892340 where: bonds (distance) C4'-P energy: -95.366 bonds (distance) P-C4' energy: -105.615 flat angles C4'-P-C4' energy: -109.974 flat angles P-C4'-P energy: -71.182 tors. eta vs tors. theta energy: -123.756 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2317.830608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.830608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.189826 (E_RNA) where: Base-Base interactions energy: -1614.631 where: short stacking energy: -675.777 Base-Backbone interact. energy: -1.791 local terms energy: -702.767758 where: bonds (distance) C4'-P energy: -115.957 bonds (distance) P-C4' energy: -126.168 flat angles C4'-P-C4' energy: -157.395 flat angles P-C4'-P energy: -102.918 tors. eta vs tors. theta energy: -200.330 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2246.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.377165 (E_RNA) where: Base-Base interactions energy: -1561.596 where: short stacking energy: -668.733 Base-Backbone interact. energy: -1.563 local terms energy: -684.217767 where: bonds (distance) C4'-P energy: -118.707 bonds (distance) P-C4' energy: -119.290 flat angles C4'-P-C4' energy: -140.511 flat angles P-C4'-P energy: -110.818 tors. eta vs tors. theta energy: -194.891 Dist. restrs. and SS energy: 1.287 (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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2165.878242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.878242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.386161 (E_RNA) where: Base-Base interactions energy: -1497.538 where: short stacking energy: -639.021 Base-Backbone interact. energy: -3.230 local terms energy: -666.618112 where: bonds (distance) C4'-P energy: -97.876 bonds (distance) P-C4' energy: -121.913 flat angles C4'-P-C4' energy: -142.221 flat angles P-C4'-P energy: -95.883 tors. eta vs tors. theta energy: -208.726 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2093.577249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.577249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.087955 (E_RNA) where: Base-Base interactions energy: -1471.985 where: short stacking energy: -608.818 Base-Backbone interact. energy: -1.457 local terms energy: -621.646591 where: bonds (distance) C4'-P energy: -95.629 bonds (distance) P-C4' energy: -116.231 flat angles C4'-P-C4' energy: -126.489 flat angles P-C4'-P energy: -95.269 tors. eta vs tors. theta energy: -188.029 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2011.194147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.194147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.931288 (E_RNA) where: Base-Base interactions energy: -1407.208 where: short stacking energy: -580.095 Base-Backbone interact. energy: -1.984 local terms energy: -603.739263 where: bonds (distance) C4'-P energy: -93.554 bonds (distance) P-C4' energy: -118.863 flat angles C4'-P-C4' energy: -143.581 flat angles P-C4'-P energy: -82.372 tors. eta vs tors. theta energy: -165.370 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1941.479183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.479183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.988152 (E_RNA) where: Base-Base interactions energy: -1335.232 where: short stacking energy: -553.828 Base-Backbone interact. energy: -2.361 local terms energy: -605.395009 where: bonds (distance) C4'-P energy: -107.470 bonds (distance) P-C4' energy: -104.283 flat angles C4'-P-C4' energy: -133.838 flat angles P-C4'-P energy: -83.084 tors. eta vs tors. theta energy: -176.720 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1874.905559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.905559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.499801 (E_RNA) where: Base-Base interactions energy: -1309.797 where: short stacking energy: -547.014 Base-Backbone interact. energy: -1.917 local terms energy: -564.785893 where: bonds (distance) C4'-P energy: -96.206 bonds (distance) P-C4' energy: -106.901 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -71.684 tors. eta vs tors. theta energy: -155.818 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1720.775139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.775139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.148284 (E_RNA) where: Base-Base interactions energy: -1171.386 where: short stacking energy: -482.555 Base-Backbone interact. energy: 1.134 local terms energy: -555.896652 where: bonds (distance) C4'-P energy: -112.170 bonds (distance) P-C4' energy: -114.651 flat angles C4'-P-C4' energy: -118.428 flat angles P-C4'-P energy: -81.944 tors. eta vs tors. theta energy: -128.704 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1758.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.058203 (E_RNA) where: Base-Base interactions energy: -1196.432 where: short stacking energy: -510.809 Base-Backbone interact. energy: -2.640 local terms energy: -561.986312 where: bonds (distance) C4'-P energy: -102.665 bonds (distance) P-C4' energy: -111.905 flat angles C4'-P-C4' energy: -124.286 flat angles P-C4'-P energy: -75.385 tors. eta vs tors. theta energy: -147.745 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1653.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.342865 (E_RNA) where: Base-Base interactions energy: -1140.455 where: short stacking energy: -461.384 Base-Backbone interact. energy: 4.835 local terms energy: -520.722978 where: bonds (distance) C4'-P energy: -95.710 bonds (distance) P-C4' energy: -112.737 flat angles C4'-P-C4' energy: -128.164 flat angles P-C4'-P energy: -68.533 tors. eta vs tors. theta energy: -115.578 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2291.016433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.888061 (E_RNA) where: Base-Base interactions energy: -1591.157 where: short stacking energy: -680.941 Base-Backbone interact. energy: -2.262 local terms energy: -699.468905 where: bonds (distance) C4'-P energy: -125.690 bonds (distance) P-C4' energy: -127.146 flat angles C4'-P-C4' energy: -146.766 flat angles P-C4'-P energy: -94.656 tors. eta vs tors. theta energy: -205.211 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2258.834755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.834755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.920402 (E_RNA) where: Base-Base interactions energy: -1559.119 where: short stacking energy: -655.999 Base-Backbone interact. energy: 2.345 local terms energy: -703.146692 where: bonds (distance) C4'-P energy: -130.392 bonds (distance) P-C4' energy: -124.576 flat angles C4'-P-C4' energy: -146.567 flat angles P-C4'-P energy: -98.453 tors. eta vs tors. theta energy: -203.158 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2189.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.232679 (E_RNA) where: Base-Base interactions energy: -1494.125 where: short stacking energy: -626.932 Base-Backbone interact. energy: -2.208 local terms energy: -694.899849 where: bonds (distance) C4'-P energy: -106.116 bonds (distance) P-C4' energy: -136.451 flat angles C4'-P-C4' energy: -140.519 flat angles P-C4'-P energy: -108.546 tors. eta vs tors. theta energy: -203.267 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2124.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.571088 (E_RNA) where: Base-Base interactions energy: -1471.950 where: short stacking energy: -625.856 Base-Backbone interact. energy: -1.647 local terms energy: -651.974524 where: bonds (distance) C4'-P energy: -118.613 bonds (distance) P-C4' energy: -122.393 flat angles C4'-P-C4' energy: -142.764 flat angles P-C4'-P energy: -82.984 tors. eta vs tors. theta energy: -185.220 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2008.533353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.533353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.202670 (E_RNA) where: Base-Base interactions energy: -1399.010 where: short stacking energy: -595.384 Base-Backbone interact. energy: -1.524 local terms energy: -609.669043 where: bonds (distance) C4'-P energy: -103.966 bonds (distance) P-C4' energy: -108.490 flat angles C4'-P-C4' energy: -135.756 flat angles P-C4'-P energy: -87.859 tors. eta vs tors. theta energy: -173.598 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1906.598323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.598323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.032837 (E_RNA) where: Base-Base interactions energy: -1307.662 where: short stacking energy: -554.580 Base-Backbone interact. energy: -0.003 local terms energy: -605.367428 where: bonds (distance) C4'-P energy: -104.587 bonds (distance) P-C4' energy: -105.475 flat angles C4'-P-C4' energy: -146.168 flat angles P-C4'-P energy: -75.014 tors. eta vs tors. theta energy: -174.124 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1812.558781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.558781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.737562 (E_RNA) where: Base-Base interactions energy: -1296.093 where: short stacking energy: -517.059 Base-Backbone interact. energy: -1.756 local terms energy: -516.888258 where: bonds (distance) C4'-P energy: -91.601 bonds (distance) P-C4' energy: -90.448 flat angles C4'-P-C4' energy: -121.107 flat angles P-C4'-P energy: -78.595 tors. eta vs tors. theta energy: -135.138 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1700.216663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.807862 (E_RNA) where: Base-Base interactions energy: -1203.764 where: short stacking energy: -479.931 Base-Backbone interact. energy: -0.446 local terms energy: -499.597437 where: bonds (distance) C4'-P energy: -95.407 bonds (distance) P-C4' energy: -105.784 flat angles C4'-P-C4' energy: -100.766 flat angles P-C4'-P energy: -83.364 tors. eta vs tors. theta energy: -114.276 Dist. restrs. and SS energy: 3.591 (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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1717.977889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.810551 (E_RNA) where: Base-Base interactions energy: -1174.256 where: short stacking energy: -474.859 Base-Backbone interact. energy: -1.043 local terms energy: -546.511538 where: bonds (distance) C4'-P energy: -106.329 bonds (distance) P-C4' energy: -115.895 flat angles C4'-P-C4' energy: -106.170 flat angles P-C4'-P energy: -78.409 tors. eta vs tors. theta energy: -139.709 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1669.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.778630 (E_RNA) where: Base-Base interactions energy: -1151.662 where: short stacking energy: -465.009 Base-Backbone interact. energy: -2.360 local terms energy: -518.756928 where: bonds (distance) C4'-P energy: -100.938 bonds (distance) P-C4' energy: -96.721 flat angles C4'-P-C4' energy: -120.095 flat angles P-C4'-P energy: -69.811 tors. eta vs tors. theta energy: -131.192 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2326.320968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.320968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.657898 (E_RNA) where: Base-Base interactions energy: -1606.497 where: short stacking energy: -692.840 Base-Backbone interact. energy: -4.660 local terms energy: -716.501042 where: bonds (distance) C4'-P energy: -124.969 bonds (distance) P-C4' energy: -132.075 flat angles C4'-P-C4' energy: -147.710 flat angles P-C4'-P energy: -102.600 tors. eta vs tors. theta energy: -209.148 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2236.747627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.747627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.723389 (E_RNA) where: Base-Base interactions energy: -1524.211 where: short stacking energy: -642.152 Base-Backbone interact. energy: -0.750 local terms energy: -713.761637 where: bonds (distance) C4'-P energy: -139.158 bonds (distance) P-C4' energy: -121.106 flat angles C4'-P-C4' energy: -152.316 flat angles P-C4'-P energy: -100.356 tors. eta vs tors. theta energy: -200.825 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2172.532362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.532362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.987147 (E_RNA) where: Base-Base interactions energy: -1498.304 where: short stacking energy: -624.415 Base-Backbone interact. energy: 1.211 local terms energy: -676.894517 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -120.901 flat angles C4'-P-C4' energy: -144.289 flat angles P-C4'-P energy: -100.145 tors. eta vs tors. theta energy: -190.361 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2106.062846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.062846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.093867 (E_RNA) where: Base-Base interactions energy: -1439.413 where: short stacking energy: -614.055 Base-Backbone interact. energy: -2.506 local terms energy: -666.175051 where: bonds (distance) C4'-P energy: -113.545 bonds (distance) P-C4' energy: -126.546 flat angles C4'-P-C4' energy: -134.738 flat angles P-C4'-P energy: -105.065 tors. eta vs tors. theta energy: -186.280 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1986.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.328316 (E_RNA) where: Base-Base interactions energy: -1391.294 where: short stacking energy: -563.710 Base-Backbone interact. energy: -1.524 local terms energy: -595.511216 where: bonds (distance) C4'-P energy: -101.914 bonds (distance) P-C4' energy: -119.987 flat angles C4'-P-C4' energy: -129.453 flat angles P-C4'-P energy: -70.656 tors. eta vs tors. theta energy: -173.501 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1912.716216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.716216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.127564 (E_RNA) where: Base-Base interactions energy: -1320.791 where: short stacking energy: -553.490 Base-Backbone interact. energy: -0.462 local terms energy: -592.874293 where: bonds (distance) C4'-P energy: -93.611 bonds (distance) P-C4' energy: -113.483 flat angles C4'-P-C4' energy: -139.283 flat angles P-C4'-P energy: -88.819 tors. eta vs tors. theta energy: -157.678 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1813.278956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.278956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.857446 (E_RNA) where: Base-Base interactions energy: -1253.694 where: short stacking energy: -517.885 Base-Backbone interact. energy: -3.057 local terms energy: -559.106124 where: bonds (distance) C4'-P energy: -113.373 bonds (distance) P-C4' energy: -108.245 flat angles C4'-P-C4' energy: -114.299 flat angles P-C4'-P energy: -78.536 tors. eta vs tors. theta energy: -144.654 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1727.959258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.959258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.370329 (E_RNA) where: Base-Base interactions energy: -1224.595 where: short stacking energy: -515.472 Base-Backbone interact. energy: 0.576 local terms energy: -507.351738 where: bonds (distance) C4'-P energy: -80.658 bonds (distance) P-C4' energy: -107.227 flat angles C4'-P-C4' energy: -117.273 flat angles P-C4'-P energy: -68.459 tors. eta vs tors. theta energy: -133.736 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1704.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.930551 (E_RNA) where: Base-Base interactions energy: -1173.879 where: short stacking energy: -475.639 Base-Backbone interact. energy: 0.168 local terms energy: -533.220146 where: bonds (distance) C4'-P energy: -86.561 bonds (distance) P-C4' energy: -118.779 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -127.027 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1741.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.613830 (E_RNA) where: Base-Base interactions energy: -1228.270 where: short stacking energy: -490.102 Base-Backbone interact. energy: -2.234 local terms energy: -514.110119 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -98.088 flat angles C4'-P-C4' energy: -114.119 flat angles P-C4'-P energy: -70.669 tors. eta vs tors. theta energy: -140.878 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2281.113693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.113693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.227059 (E_RNA) where: Base-Base interactions energy: -1603.779 where: short stacking energy: -648.759 Base-Backbone interact. energy: 1.076 local terms energy: -679.524554 where: bonds (distance) C4'-P energy: -119.951 bonds (distance) P-C4' energy: -127.001 flat angles C4'-P-C4' energy: -147.497 flat angles P-C4'-P energy: -90.233 tors. eta vs tors. theta energy: -194.842 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2235.742390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.742390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.377745 (E_RNA) where: Base-Base interactions energy: -1557.330 where: short stacking energy: -664.386 Base-Backbone interact. energy: -2.944 local terms energy: -677.103747 where: bonds (distance) C4'-P energy: -110.897 bonds (distance) P-C4' energy: -122.580 flat angles C4'-P-C4' energy: -149.871 flat angles P-C4'-P energy: -92.503 tors. eta vs tors. theta energy: -201.252 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2175.515940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.515940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.225784 (E_RNA) where: Base-Base interactions energy: -1522.421 where: short stacking energy: -649.942 Base-Backbone interact. energy: -2.836 local terms energy: -651.969334 where: bonds (distance) C4'-P energy: -120.022 bonds (distance) P-C4' energy: -106.801 flat angles C4'-P-C4' energy: -138.135 flat angles P-C4'-P energy: -92.578 tors. eta vs tors. theta energy: -194.434 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2109.118763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.118763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.987977 (E_RNA) where: Base-Base interactions energy: -1473.556 where: short stacking energy: -626.860 Base-Backbone interact. energy: 1.332 local terms energy: -638.763625 where: bonds (distance) C4'-P energy: -112.204 bonds (distance) P-C4' energy: -116.222 flat angles C4'-P-C4' energy: -137.678 flat angles P-C4'-P energy: -85.222 tors. eta vs tors. theta energy: -187.437 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1971.672506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.672506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.854425 (E_RNA) where: Base-Base interactions energy: -1349.893 where: short stacking energy: -547.010 Base-Backbone interact. energy: -1.386 local terms energy: -622.574622 where: bonds (distance) C4'-P energy: -118.555 bonds (distance) P-C4' energy: -119.730 flat angles C4'-P-C4' energy: -122.958 flat angles P-C4'-P energy: -93.051 tors. eta vs tors. theta energy: -168.281 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1872.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.125310 (E_RNA) where: Base-Base interactions energy: -1310.041 where: short stacking energy: -540.084 Base-Backbone interact. energy: -3.986 local terms energy: -562.098167 where: bonds (distance) C4'-P energy: -102.073 bonds (distance) P-C4' energy: -108.742 flat angles C4'-P-C4' energy: -121.884 flat angles P-C4'-P energy: -79.090 tors. eta vs tors. theta energy: -150.309 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1887.964076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.964076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.556613 (E_RNA) where: Base-Base interactions energy: -1280.276 where: short stacking energy: -543.029 Base-Backbone interact. energy: 0.973 local terms energy: -612.254183 where: bonds (distance) C4'-P energy: -123.043 bonds (distance) P-C4' energy: -122.947 flat angles C4'-P-C4' energy: -127.782 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -174.029 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1839.456845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.456845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.706994 (E_RNA) where: Base-Base interactions energy: -1277.435 where: short stacking energy: -510.695 Base-Backbone interact. energy: -0.998 local terms energy: -562.274000 where: bonds (distance) C4'-P energy: -115.712 bonds (distance) P-C4' energy: -100.752 flat angles C4'-P-C4' energy: -114.193 flat angles P-C4'-P energy: -80.406 tors. eta vs tors. theta energy: -151.210 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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1713.966501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.966501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.178541 (E_RNA) where: Base-Base interactions energy: -1210.511 where: short stacking energy: -501.565 Base-Backbone interact. energy: -0.991 local terms energy: -506.677070 where: bonds (distance) C4'-P energy: -86.991 bonds (distance) P-C4' energy: -80.252 flat angles C4'-P-C4' energy: -112.280 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -147.171 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1671.858601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.858601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.676717 (E_RNA) where: Base-Base interactions energy: -1155.292 where: short stacking energy: -471.356 Base-Backbone interact. energy: -1.664 local terms energy: -518.720586 where: bonds (distance) C4'-P energy: -92.747 bonds (distance) P-C4' energy: -111.537 flat angles C4'-P-C4' energy: -110.675 flat angles P-C4'-P energy: -68.993 tors. eta vs tors. theta energy: -134.769 Dist. restrs. and SS energy: 3.818 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2294.408650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.408650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.935959 (E_RNA) where: Base-Base interactions energy: -1568.789 where: short stacking energy: -633.605 Base-Backbone interact. energy: -1.819 local terms energy: -725.328027 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -134.853 flat angles C4'-P-C4' energy: -148.425 flat angles P-C4'-P energy: -112.790 tors. eta vs tors. theta energy: -196.948 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2227.598664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.495046 (E_RNA) where: Base-Base interactions energy: -1542.950 where: short stacking energy: -663.744 Base-Backbone interact. energy: -1.813 local terms energy: -684.732290 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -122.648 flat angles C4'-P-C4' energy: -141.196 flat angles P-C4'-P energy: -99.661 tors. eta vs tors. theta energy: -204.463 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2158.103968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.627260 (E_RNA) where: Base-Base interactions energy: -1472.740 where: short stacking energy: -624.833 Base-Backbone interact. energy: 0.181 local terms energy: -687.067961 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -114.750 flat angles C4'-P-C4' energy: -144.083 flat angles P-C4'-P energy: -95.192 tors. eta vs tors. theta energy: -197.809 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2121.810216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.810216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.035092 (E_RNA) where: Base-Base interactions energy: -1473.353 where: short stacking energy: -627.295 Base-Backbone interact. energy: 1.227 local terms energy: -652.909885 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -106.086 flat angles C4'-P-C4' energy: -141.791 flat angles P-C4'-P energy: -98.725 tors. eta vs tors. theta energy: -187.041 Dist. restrs. and SS energy: 3.225 (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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1993.971552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.971552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.052611 (E_RNA) where: Base-Base interactions energy: -1379.573 where: short stacking energy: -601.441 Base-Backbone interact. energy: -3.345 local terms energy: -613.134783 where: bonds (distance) C4'-P energy: -112.707 bonds (distance) P-C4' energy: -117.322 flat angles C4'-P-C4' energy: -126.075 flat angles P-C4'-P energy: -73.892 tors. eta vs tors. theta energy: -183.140 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1827.338986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.338986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.840104 (E_RNA) where: Base-Base interactions energy: -1273.992 where: short stacking energy: -530.416 Base-Backbone interact. energy: -2.362 local terms energy: -554.486004 where: bonds (distance) C4'-P energy: -101.693 bonds (distance) P-C4' energy: -106.109 flat angles C4'-P-C4' energy: -115.170 flat angles P-C4'-P energy: -81.765 tors. eta vs tors. theta energy: -149.749 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1833.536247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.536247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.136531 (E_RNA) where: Base-Base interactions energy: -1279.739 where: short stacking energy: -553.421 Base-Backbone interact. energy: 0.115 local terms energy: -560.512712 where: bonds (distance) C4'-P energy: -108.882 bonds (distance) P-C4' energy: -92.318 flat angles C4'-P-C4' energy: -124.836 flat angles P-C4'-P energy: -74.041 tors. eta vs tors. theta energy: -160.437 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1787.205262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.208525 (E_RNA) where: Base-Base interactions energy: -1226.061 where: short stacking energy: -525.921 Base-Backbone interact. energy: -1.661 local terms energy: -562.486105 where: bonds (distance) C4'-P energy: -87.159 bonds (distance) P-C4' energy: -111.593 flat angles C4'-P-C4' energy: -124.872 flat angles P-C4'-P energy: -89.393 tors. eta vs tors. theta energy: -149.469 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1764.545004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.545004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.038719 (E_RNA) where: Base-Base interactions energy: -1224.698 where: short stacking energy: -507.385 Base-Backbone interact. energy: 3.116 local terms energy: -545.457213 where: bonds (distance) C4'-P energy: -117.429 bonds (distance) P-C4' energy: -88.652 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -80.494 tors. eta vs tors. theta energy: -143.028 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1672.951603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.951603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.688347 (E_RNA) where: Base-Base interactions energy: -1164.073 where: short stacking energy: -479.168 Base-Backbone interact. energy: -2.011 local terms energy: -510.605049 where: bonds (distance) C4'-P energy: -103.498 bonds (distance) P-C4' energy: -95.661 flat angles C4'-P-C4' energy: -113.368 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -135.219 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2290.250346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.250346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.345155 (E_RNA) where: Base-Base interactions energy: -1587.403 where: short stacking energy: -671.751 Base-Backbone interact. energy: -3.053 local terms energy: -701.888474 where: bonds (distance) C4'-P energy: -129.978 bonds (distance) P-C4' energy: -125.687 flat angles C4'-P-C4' energy: -147.756 flat angles P-C4'-P energy: -100.006 tors. eta vs tors. theta energy: -198.461 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2246.272904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.272904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.401938 (E_RNA) where: Base-Base interactions energy: -1557.288 where: short stacking energy: -661.404 Base-Backbone interact. energy: -0.347 local terms energy: -690.766965 where: bonds (distance) C4'-P energy: -120.732 bonds (distance) P-C4' energy: -118.424 flat angles C4'-P-C4' energy: -152.492 flat angles P-C4'-P energy: -98.455 tors. eta vs tors. theta energy: -200.664 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2181.856985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.856985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.797895 (E_RNA) where: Base-Base interactions energy: -1502.178 where: short stacking energy: -622.378 Base-Backbone interact. energy: 0.978 local terms energy: -682.597359 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -118.165 flat angles C4'-P-C4' energy: -141.185 flat angles P-C4'-P energy: -103.914 tors. eta vs tors. theta energy: -188.268 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2101.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.115729 (E_RNA) where: Base-Base interactions energy: -1454.251 where: short stacking energy: -633.577 Base-Backbone interact. energy: -1.487 local terms energy: -647.378282 where: bonds (distance) C4'-P energy: -107.756 bonds (distance) P-C4' energy: -121.271 flat angles C4'-P-C4' energy: -135.922 flat angles P-C4'-P energy: -88.672 tors. eta vs tors. theta energy: -193.758 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1990.132803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.132803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.344598 (E_RNA) where: Base-Base interactions energy: -1378.891 where: short stacking energy: -585.903 Base-Backbone interact. energy: -1.851 local terms energy: -612.602647 where: bonds (distance) C4'-P energy: -98.281 bonds (distance) P-C4' energy: -119.090 flat angles C4'-P-C4' energy: -133.141 flat angles P-C4'-P energy: -82.249 tors. eta vs tors. theta energy: -179.842 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1849.485666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.485666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.313455 (E_RNA) where: Base-Base interactions energy: -1278.920 where: short stacking energy: -521.295 Base-Backbone interact. energy: -2.160 local terms energy: -571.233165 where: bonds (distance) C4'-P energy: -110.265 bonds (distance) P-C4' energy: -95.710 flat angles C4'-P-C4' energy: -122.733 flat angles P-C4'-P energy: -87.354 tors. eta vs tors. theta energy: -155.171 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1854.299594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.299594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.420728 (E_RNA) where: Base-Base interactions energy: -1285.383 where: short stacking energy: -540.780 Base-Backbone interact. energy: -3.374 local terms energy: -569.664490 where: bonds (distance) C4'-P energy: -102.867 bonds (distance) P-C4' energy: -98.661 flat angles C4'-P-C4' energy: -129.783 flat angles P-C4'-P energy: -80.551 tors. eta vs tors. theta energy: -157.803 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1735.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.084166 (E_RNA) where: Base-Base interactions energy: -1207.529 where: short stacking energy: -484.381 Base-Backbone interact. energy: -2.795 local terms energy: -527.760268 where: bonds (distance) C4'-P energy: -96.455 bonds (distance) P-C4' energy: -111.863 flat angles C4'-P-C4' energy: -111.009 flat angles P-C4'-P energy: -73.265 tors. eta vs tors. theta energy: -135.169 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1736.613269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.613269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.811248 (E_RNA) where: Base-Base interactions energy: -1220.288 where: short stacking energy: -526.179 Base-Backbone interact. energy: 0.234 local terms energy: -520.757167 where: bonds (distance) C4'-P energy: -88.764 bonds (distance) P-C4' energy: -103.099 flat angles C4'-P-C4' energy: -110.392 flat angles P-C4'-P energy: -64.224 tors. eta vs tors. theta energy: -154.278 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1682.671412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.671412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.470425 (E_RNA) where: Base-Base interactions energy: -1163.446 where: short stacking energy: -489.732 Base-Backbone interact. energy: 3.601 local terms energy: -528.625400 where: bonds (distance) C4'-P energy: -98.330 bonds (distance) P-C4' energy: -106.718 flat angles C4'-P-C4' energy: -115.078 flat angles P-C4'-P energy: -69.064 tors. eta vs tors. theta energy: -139.436 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2289.837430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.837430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.388855 (E_RNA) where: Base-Base interactions energy: -1581.896 where: short stacking energy: -674.850 Base-Backbone interact. energy: -2.428 local terms energy: -707.065155 where: bonds (distance) C4'-P energy: -125.372 bonds (distance) P-C4' energy: -130.799 flat angles C4'-P-C4' energy: -145.480 flat angles P-C4'-P energy: -102.499 tors. eta vs tors. theta energy: -202.915 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2237.870326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.870326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.449453 (E_RNA) where: Base-Base interactions energy: -1562.382 where: short stacking energy: -638.929 Base-Backbone interact. energy: -5.308 local terms energy: -671.759229 where: bonds (distance) C4'-P energy: -129.346 bonds (distance) P-C4' energy: -122.605 flat angles C4'-P-C4' energy: -135.048 flat angles P-C4'-P energy: -95.352 tors. eta vs tors. theta energy: -189.408 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2194.400296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.400296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.962772 (E_RNA) where: Base-Base interactions energy: -1505.310 where: short stacking energy: -638.725 Base-Backbone interact. energy: -5.522 local terms energy: -685.131233 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -126.856 flat angles C4'-P-C4' energy: -150.812 flat angles P-C4'-P energy: -99.674 tors. eta vs tors. theta energy: -193.959 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2131.699345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.699345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.486577 (E_RNA) where: Base-Base interactions energy: -1452.232 where: short stacking energy: -635.229 Base-Backbone interact. energy: 4.046 local terms energy: -686.301037 where: bonds (distance) C4'-P energy: -116.103 bonds (distance) P-C4' energy: -132.074 flat angles C4'-P-C4' energy: -145.744 flat angles P-C4'-P energy: -101.078 tors. eta vs tors. theta energy: -191.303 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1996.102672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.102672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.174196 (E_RNA) where: Base-Base interactions energy: -1369.075 where: short stacking energy: -595.684 Base-Backbone interact. energy: -3.570 local terms energy: -626.529147 where: bonds (distance) C4'-P energy: -108.059 bonds (distance) P-C4' energy: -121.606 flat angles C4'-P-C4' energy: -126.227 flat angles P-C4'-P energy: -95.506 tors. eta vs tors. theta energy: -175.130 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1888.339710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.339710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.650285 (E_RNA) where: Base-Base interactions energy: -1294.339 where: short stacking energy: -558.095 Base-Backbone interact. energy: -3.474 local terms energy: -592.836978 where: bonds (distance) C4'-P energy: -102.504 bonds (distance) P-C4' energy: -122.613 flat angles C4'-P-C4' energy: -121.739 flat angles P-C4'-P energy: -82.084 tors. eta vs tors. theta energy: -163.898 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1839.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.972857 (E_RNA) where: Base-Base interactions energy: -1302.741 where: short stacking energy: -538.046 Base-Backbone interact. energy: -0.687 local terms energy: -538.544720 where: bonds (distance) C4'-P energy: -102.449 bonds (distance) P-C4' energy: -97.461 flat angles C4'-P-C4' energy: -117.076 flat angles P-C4'-P energy: -66.795 tors. eta vs tors. theta energy: -154.765 Dist. restrs. and SS energy: 2.735 (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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1731.558495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.558495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.100654 (E_RNA) where: Base-Base interactions energy: -1189.505 where: short stacking energy: -494.160 Base-Backbone interact. energy: 0.135 local terms energy: -544.731030 where: bonds (distance) C4'-P energy: -97.584 bonds (distance) P-C4' energy: -118.047 flat angles C4'-P-C4' energy: -115.327 flat angles P-C4'-P energy: -73.318 tors. eta vs tors. theta energy: -140.455 Dist. restrs. and SS energy: 2.542 (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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1723.527260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.527260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.811400 (E_RNA) where: Base-Base interactions energy: -1195.598 where: short stacking energy: -505.362 Base-Backbone interact. energy: -0.927 local terms energy: -530.285536 where: bonds (distance) C4'-P energy: -91.243 bonds (distance) P-C4' energy: -96.872 flat angles C4'-P-C4' energy: -116.897 flat angles P-C4'-P energy: -72.669 tors. eta vs tors. theta energy: -152.603 Dist. restrs. and SS energy: 3.284 (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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1660.598379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.598379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.651875 (E_RNA) where: Base-Base interactions energy: -1142.515 where: short stacking energy: -480.199 Base-Backbone interact. energy: -2.729 local terms energy: -519.407434 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -82.209 flat angles C4'-P-C4' energy: -127.624 flat angles P-C4'-P energy: -73.052 tors. eta vs tors. theta energy: -149.363 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2290.821754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.821754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.660695 (E_RNA) where: Base-Base interactions energy: -1605.322 where: short stacking energy: -667.015 Base-Backbone interact. energy: -2.496 local terms energy: -683.842574 where: bonds (distance) C4'-P energy: -118.671 bonds (distance) P-C4' energy: -133.242 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -91.259 tors. eta vs tors. theta energy: -199.081 Dist. restrs. and SS energy: 0.839 (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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2260.780168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.780168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.610430 (E_RNA) where: Base-Base interactions energy: -1576.427 where: short stacking energy: -676.279 Base-Backbone interact. energy: -0.832 local terms energy: -684.351018 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -111.624 flat angles C4'-P-C4' energy: -146.097 flat angles P-C4'-P energy: -106.856 tors. eta vs tors. theta energy: -205.650 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: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2203.676182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.676182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.442256 (E_RNA) where: Base-Base interactions energy: -1544.346 where: short stacking energy: -645.530 Base-Backbone interact. energy: -0.113 local terms energy: -660.983728 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -151.535 flat angles P-C4'-P energy: -84.380 tors. eta vs tors. theta energy: -195.433 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2054.216071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.216071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.955483 (E_RNA) where: Base-Base interactions energy: -1410.159 where: short stacking energy: -596.643 Base-Backbone interact. energy: 1.066 local terms energy: -646.861590 where: bonds (distance) C4'-P energy: -111.760 bonds (distance) P-C4' energy: -117.834 flat angles C4'-P-C4' energy: -139.104 flat angles P-C4'-P energy: -96.952 tors. eta vs tors. theta energy: -181.211 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2043.261187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.261187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.187377 (E_RNA) where: Base-Base interactions energy: -1425.038 where: short stacking energy: -590.377 Base-Backbone interact. energy: -1.872 local terms energy: -619.276956 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -105.632 flat angles C4'-P-C4' energy: -133.639 flat angles P-C4'-P energy: -97.692 tors. eta vs tors. theta energy: -180.284 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1894.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.178638 (E_RNA) where: Base-Base interactions energy: -1315.768 where: short stacking energy: -567.142 Base-Backbone interact. energy: 4.928 local terms energy: -585.338813 where: bonds (distance) C4'-P energy: -120.912 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -123.998 flat angles P-C4'-P energy: -75.073 tors. eta vs tors. theta energy: -166.521 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1815.430989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.430989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.172009 (E_RNA) where: Base-Base interactions energy: -1247.589 where: short stacking energy: -532.240 Base-Backbone interact. energy: -3.753 local terms energy: -569.830293 where: bonds (distance) C4'-P energy: -109.004 bonds (distance) P-C4' energy: -107.576 flat angles C4'-P-C4' energy: -129.240 flat angles P-C4'-P energy: -64.949 tors. eta vs tors. theta energy: -159.060 Dist. restrs. and SS energy: 5.741 (S_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: 317 Temperature: 1.250000 Total energy: -1763.182670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.182670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.429250 (E_RNA) where: Base-Base interactions energy: -1200.439 where: short stacking energy: -520.385 Base-Backbone interact. energy: -1.403 local terms energy: -563.586787 where: bonds (distance) C4'-P energy: -102.981 bonds (distance) P-C4' energy: -105.661 flat angles C4'-P-C4' energy: -132.426 flat angles P-C4'-P energy: -72.341 tors. eta vs tors. theta energy: -150.177 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1673.863388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.863388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.831251 (E_RNA) where: Base-Base interactions energy: -1147.956 where: short stacking energy: -474.350 Base-Backbone interact. energy: -3.969 local terms energy: -523.907039 where: bonds (distance) C4'-P energy: -101.257 bonds (distance) P-C4' energy: -104.383 flat angles C4'-P-C4' energy: -95.044 flat angles P-C4'-P energy: -86.416 tors. eta vs tors. theta energy: -136.807 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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1723.703269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.703269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.915670 (E_RNA) where: Base-Base interactions energy: -1214.548 where: short stacking energy: -505.204 Base-Backbone interact. energy: -1.357 local terms energy: -510.010707 where: bonds (distance) C4'-P energy: -96.140 bonds (distance) P-C4' energy: -94.305 flat angles C4'-P-C4' energy: -121.072 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -143.392 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2292.673376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.673376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.180215 (E_RNA) where: Base-Base interactions energy: -1612.687 where: short stacking energy: -685.420 Base-Backbone interact. energy: -3.146 local terms energy: -678.346994 where: bonds (distance) C4'-P energy: -128.135 bonds (distance) P-C4' energy: -114.473 flat angles C4'-P-C4' energy: -141.137 flat angles P-C4'-P energy: -91.370 tors. eta vs tors. theta energy: -203.231 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2245.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.690825 (E_RNA) where: Base-Base interactions energy: -1552.312 where: short stacking energy: -658.872 Base-Backbone interact. energy: -4.285 local terms energy: -690.094164 where: bonds (distance) C4'-P energy: -119.591 bonds (distance) P-C4' energy: -139.264 flat angles C4'-P-C4' energy: -140.882 flat angles P-C4'-P energy: -97.675 tors. eta vs tors. theta energy: -192.682 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2201.806936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.806936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.559319 (E_RNA) where: Base-Base interactions energy: -1517.832 where: short stacking energy: -626.203 Base-Backbone interact. energy: -2.902 local terms energy: -682.825320 where: bonds (distance) C4'-P energy: -118.717 bonds (distance) P-C4' energy: -113.688 flat angles C4'-P-C4' energy: -141.952 flat angles P-C4'-P energy: -107.987 tors. eta vs tors. theta energy: -200.481 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2040.045741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.045741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.570929 (E_RNA) where: Base-Base interactions energy: -1397.804 where: short stacking energy: -600.683 Base-Backbone interact. energy: -4.354 local terms energy: -639.412510 where: bonds (distance) C4'-P energy: -102.320 bonds (distance) P-C4' energy: -134.938 flat angles C4'-P-C4' energy: -133.247 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -181.410 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2082.862203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.862203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.762480 (E_RNA) where: Base-Base interactions energy: -1441.630 where: short stacking energy: -591.994 Base-Backbone interact. energy: -1.950 local terms energy: -641.182421 where: bonds (distance) C4'-P energy: -119.642 bonds (distance) P-C4' energy: -114.438 flat angles C4'-P-C4' energy: -134.392 flat angles P-C4'-P energy: -83.139 tors. eta vs tors. theta energy: -189.571 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1906.616309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.616309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.181229 (E_RNA) where: Base-Base interactions energy: -1328.643 where: short stacking energy: -572.407 Base-Backbone interact. energy: 1.368 local terms energy: -581.905777 where: bonds (distance) C4'-P energy: -105.867 bonds (distance) P-C4' energy: -97.786 flat angles C4'-P-C4' energy: -131.235 flat angles P-C4'-P energy: -89.128 tors. eta vs tors. theta energy: -157.890 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1834.911998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.911998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.454318 (E_RNA) where: Base-Base interactions energy: -1262.027 where: short stacking energy: -534.777 Base-Backbone interact. energy: -1.506 local terms energy: -573.921285 where: bonds (distance) C4'-P energy: -100.251 bonds (distance) P-C4' energy: -123.067 flat angles C4'-P-C4' energy: -122.904 flat angles P-C4'-P energy: -71.409 tors. eta vs tors. theta energy: -156.291 Dist. restrs. and SS energy: 2.542 (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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1778.419427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.419427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.726344 (E_RNA) where: Base-Base interactions energy: -1257.350 where: short stacking energy: -510.606 Base-Backbone interact. energy: -1.877 local terms energy: -521.499453 where: bonds (distance) C4'-P energy: -94.224 bonds (distance) P-C4' energy: -96.025 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -86.957 tors. eta vs tors. theta energy: -122.786 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1724.729055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.729055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.992658 (E_RNA) where: Base-Base interactions energy: -1212.156 where: short stacking energy: -472.640 Base-Backbone interact. energy: -2.699 local terms energy: -512.136943 where: bonds (distance) C4'-P energy: -99.624 bonds (distance) P-C4' energy: -102.701 flat angles C4'-P-C4' energy: -114.664 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -120.116 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1707.937400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.937400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.158083 (E_RNA) where: Base-Base interactions energy: -1186.548 where: short stacking energy: -476.592 Base-Backbone interact. energy: 1.016 local terms energy: -525.625263 where: bonds (distance) C4'-P energy: -93.648 bonds (distance) P-C4' energy: -109.293 flat angles C4'-P-C4' energy: -112.958 flat angles P-C4'-P energy: -70.329 tors. eta vs tors. theta energy: -139.398 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2311.739233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.739233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.804670 (E_RNA) where: Base-Base interactions energy: -1616.667 where: short stacking energy: -690.002 Base-Backbone interact. energy: 2.560 local terms energy: -698.698448 where: bonds (distance) C4'-P energy: -129.937 bonds (distance) P-C4' energy: -118.168 flat angles C4'-P-C4' energy: -145.661 flat angles P-C4'-P energy: -100.326 tors. eta vs tors. theta energy: -204.607 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: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2235.171555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.171555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.046293 (E_RNA) where: Base-Base interactions energy: -1550.539 where: short stacking energy: -630.188 Base-Backbone interact. energy: -2.846 local terms energy: -683.660792 where: bonds (distance) C4'-P energy: -117.449 bonds (distance) P-C4' energy: -126.184 flat angles C4'-P-C4' energy: -136.696 flat angles P-C4'-P energy: -107.469 tors. eta vs tors. theta energy: -195.863 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2193.694231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.694231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.113121 (E_RNA) where: Base-Base interactions energy: -1540.278 where: short stacking energy: -640.839 Base-Backbone interact. energy: -1.144 local terms energy: -653.691406 where: bonds (distance) C4'-P energy: -113.119 bonds (distance) P-C4' energy: -124.557 flat angles C4'-P-C4' energy: -129.176 flat angles P-C4'-P energy: -94.963 tors. eta vs tors. theta energy: -191.877 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2138.032750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.032750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.407231 (E_RNA) where: Base-Base interactions energy: -1490.219 where: short stacking energy: -639.649 Base-Backbone interact. energy: 0.528 local terms energy: -649.716385 where: bonds (distance) C4'-P energy: -115.059 bonds (distance) P-C4' energy: -111.148 flat angles C4'-P-C4' energy: -143.854 flat angles P-C4'-P energy: -92.613 tors. eta vs tors. theta energy: -187.042 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1979.317847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.317847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.206938 (E_RNA) where: Base-Base interactions energy: -1377.640 where: short stacking energy: -569.962 Base-Backbone interact. energy: -0.229 local terms energy: -603.338897 where: bonds (distance) C4'-P energy: -92.471 bonds (distance) P-C4' energy: -122.763 flat angles C4'-P-C4' energy: -132.478 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -175.073 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1871.087955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.087955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.378834 (E_RNA) where: Base-Base interactions energy: -1320.296 where: short stacking energy: -562.104 Base-Backbone interact. energy: 0.214 local terms energy: -552.296895 where: bonds (distance) C4'-P energy: -96.241 bonds (distance) P-C4' energy: -87.003 flat angles C4'-P-C4' energy: -126.583 flat angles P-C4'-P energy: -77.983 tors. eta vs tors. theta energy: -164.486 Dist. restrs. and SS energy: 1.291 (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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1811.548421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.548421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.767536 (E_RNA) where: Base-Base interactions energy: -1239.918 where: short stacking energy: -505.983 Base-Backbone interact. energy: -2.825 local terms energy: -571.024753 where: bonds (distance) C4'-P energy: -108.997 bonds (distance) P-C4' energy: -108.144 flat angles C4'-P-C4' energy: -122.558 flat angles P-C4'-P energy: -72.203 tors. eta vs tors. theta energy: -159.122 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1697.341646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.341646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.508872 (E_RNA) where: Base-Base interactions energy: -1198.386 where: short stacking energy: -486.291 Base-Backbone interact. energy: 3.071 local terms energy: -504.193948 where: bonds (distance) C4'-P energy: -90.963 bonds (distance) P-C4' energy: -99.590 flat angles C4'-P-C4' energy: -112.181 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -126.359 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1681.478033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.478033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.100966 (E_RNA) where: Base-Base interactions energy: -1195.487 where: short stacking energy: -503.025 Base-Backbone interact. energy: -0.381 local terms energy: -489.233424 where: bonds (distance) C4'-P energy: -96.676 bonds (distance) P-C4' energy: -84.606 flat angles C4'-P-C4' energy: -112.613 flat angles P-C4'-P energy: -66.490 tors. eta vs tors. theta energy: -128.849 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1727.053548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.053548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.905510 (E_RNA) where: Base-Base interactions energy: -1218.349 where: short stacking energy: -499.236 Base-Backbone interact. energy: -3.362 local terms energy: -509.194400 where: bonds (distance) C4'-P energy: -90.745 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -115.573 flat angles P-C4'-P energy: -80.426 tors. eta vs tors. theta energy: -140.995 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2319.356348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.356348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.283916 (E_RNA) where: Base-Base interactions energy: -1610.001 where: short stacking energy: -690.805 Base-Backbone interact. energy: 0.689 local terms energy: -711.972190 where: bonds (distance) C4'-P energy: -126.817 bonds (distance) P-C4' energy: -128.701 flat angles C4'-P-C4' energy: -151.272 flat angles P-C4'-P energy: -96.821 tors. eta vs tors. theta energy: -208.361 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2224.034236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.034236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.366872 (E_RNA) where: Base-Base interactions energy: -1548.293 where: short stacking energy: -641.070 Base-Backbone interact. energy: -3.770 local terms energy: -673.304416 where: bonds (distance) C4'-P energy: -115.329 bonds (distance) P-C4' energy: -119.401 flat angles C4'-P-C4' energy: -146.289 flat angles P-C4'-P energy: -96.783 tors. eta vs tors. theta energy: -195.502 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2178.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.423466 (E_RNA) where: Base-Base interactions energy: -1538.733 where: short stacking energy: -664.290 Base-Backbone interact. energy: -3.581 local terms energy: -638.109505 where: bonds (distance) C4'-P energy: -100.011 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -140.110 flat angles P-C4'-P energy: -80.407 tors. eta vs tors. theta energy: -196.681 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2090.243868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.243868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.614524 (E_RNA) where: Base-Base interactions energy: -1450.321 where: short stacking energy: -609.928 Base-Backbone interact. energy: -0.512 local terms energy: -641.782243 where: bonds (distance) C4'-P energy: -114.958 bonds (distance) P-C4' energy: -117.398 flat angles C4'-P-C4' energy: -130.987 flat angles P-C4'-P energy: -90.409 tors. eta vs tors. theta energy: -188.030 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1978.013636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.013636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.067902 (E_RNA) where: Base-Base interactions energy: -1389.002 where: short stacking energy: -577.042 Base-Backbone interact. energy: -2.100 local terms energy: -588.966152 where: bonds (distance) C4'-P energy: -104.798 bonds (distance) P-C4' energy: -110.660 flat angles C4'-P-C4' energy: -127.363 flat angles P-C4'-P energy: -88.035 tors. eta vs tors. theta energy: -158.110 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1953.391223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.391223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.965141 (E_RNA) where: Base-Base interactions energy: -1351.258 where: short stacking energy: -580.503 Base-Backbone interact. energy: -2.456 local terms energy: -601.250839 where: bonds (distance) C4'-P energy: -118.728 bonds (distance) P-C4' energy: -104.670 flat angles C4'-P-C4' energy: -130.344 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -171.475 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1819.491438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.491438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.174264 (E_RNA) where: Base-Base interactions energy: -1266.133 where: short stacking energy: -542.066 Base-Backbone interact. energy: -0.318 local terms energy: -554.723291 where: bonds (distance) C4'-P energy: -90.827 bonds (distance) P-C4' energy: -116.108 flat angles C4'-P-C4' energy: -109.715 flat angles P-C4'-P energy: -85.939 tors. eta vs tors. theta energy: -152.134 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: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1703.017943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.017943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.593401 (E_RNA) where: Base-Base interactions energy: -1176.778 where: short stacking energy: -486.486 Base-Backbone interact. energy: 0.469 local terms energy: -536.284520 where: bonds (distance) C4'-P energy: -98.654 bonds (distance) P-C4' energy: -100.507 flat angles C4'-P-C4' energy: -130.893 flat angles P-C4'-P energy: -74.902 tors. eta vs tors. theta energy: -131.328 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1714.240397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.240397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.813964 (E_RNA) where: Base-Base interactions energy: -1222.048 where: short stacking energy: -504.615 Base-Backbone interact. energy: 1.542 local terms energy: -496.307753 where: bonds (distance) C4'-P energy: -69.753 bonds (distance) P-C4' energy: -94.575 flat angles C4'-P-C4' energy: -111.689 flat angles P-C4'-P energy: -79.770 tors. eta vs tors. theta energy: -140.521 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1644.106146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.106146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.561392 (E_RNA) where: Base-Base interactions energy: -1161.142 where: short stacking energy: -487.353 Base-Backbone interact. energy: -1.531 local terms energy: -484.888417 where: bonds (distance) C4'-P energy: -89.100 bonds (distance) P-C4' energy: -94.639 flat angles C4'-P-C4' energy: -99.844 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -143.949 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2289.505928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.505928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.572044 (E_RNA) where: Base-Base interactions energy: -1593.632 where: short stacking energy: -658.591 Base-Backbone interact. energy: -3.419 local terms energy: -693.520156 where: bonds (distance) C4'-P energy: -129.823 bonds (distance) P-C4' energy: -123.082 flat angles C4'-P-C4' energy: -139.976 flat angles P-C4'-P energy: -103.730 tors. eta vs tors. theta energy: -196.910 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2254.886345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.886345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.028220 (E_RNA) where: Base-Base interactions energy: -1562.201 where: short stacking energy: -669.413 Base-Backbone interact. energy: -0.193 local terms energy: -693.633841 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -118.875 flat angles C4'-P-C4' energy: -138.899 flat angles P-C4'-P energy: -101.171 tors. eta vs tors. theta energy: -209.486 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: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2198.163266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.163266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.826194 (E_RNA) where: Base-Base interactions energy: -1524.382 where: short stacking energy: -628.515 Base-Backbone interact. energy: -2.933 local terms energy: -672.510931 where: bonds (distance) C4'-P energy: -116.941 bonds (distance) P-C4' energy: -124.207 flat angles C4'-P-C4' energy: -140.667 flat angles P-C4'-P energy: -102.860 tors. eta vs tors. theta energy: -187.837 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2073.434167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.434167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.749722 (E_RNA) where: Base-Base interactions energy: -1437.460 where: short stacking energy: -594.873 Base-Backbone interact. energy: -1.840 local terms energy: -635.449549 where: bonds (distance) C4'-P energy: -113.747 bonds (distance) P-C4' energy: -121.087 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -95.195 tors. eta vs tors. theta energy: -166.526 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1971.822166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.822166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.111746 (E_RNA) where: Base-Base interactions energy: -1357.707 where: short stacking energy: -574.715 Base-Backbone interact. energy: -2.506 local terms energy: -613.899190 where: bonds (distance) C4'-P energy: -109.431 bonds (distance) P-C4' energy: -114.402 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -78.724 tors. eta vs tors. theta energy: -170.715 Dist. restrs. and SS energy: 2.290 (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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1952.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.340255 (E_RNA) where: Base-Base interactions energy: -1360.001 where: short stacking energy: -560.337 Base-Backbone interact. energy: -4.000 local terms energy: -590.339407 where: bonds (distance) C4'-P energy: -118.766 bonds (distance) P-C4' energy: -108.589 flat angles C4'-P-C4' energy: -131.645 flat angles P-C4'-P energy: -66.929 tors. eta vs tors. theta energy: -164.411 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1833.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.312702 (E_RNA) where: Base-Base interactions energy: -1272.877 where: short stacking energy: -541.691 Base-Backbone interact. energy: -1.930 local terms energy: -562.504926 where: bonds (distance) C4'-P energy: -107.373 bonds (distance) P-C4' energy: -106.505 flat angles C4'-P-C4' energy: -120.160 flat angles P-C4'-P energy: -74.419 tors. eta vs tors. theta energy: -154.047 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1782.492496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.492496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.174782 (E_RNA) where: Base-Base interactions energy: -1255.618 where: short stacking energy: -526.751 Base-Backbone interact. energy: -1.791 local terms energy: -527.765099 where: bonds (distance) C4'-P energy: -91.066 bonds (distance) P-C4' energy: -102.785 flat angles C4'-P-C4' energy: -124.809 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -154.747 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1669.339911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.339911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.678943 (E_RNA) where: Base-Base interactions energy: -1169.430 where: short stacking energy: -483.726 Base-Backbone interact. energy: -1.544 local terms energy: -500.704349 where: bonds (distance) C4'-P energy: -83.188 bonds (distance) P-C4' energy: -97.345 flat angles C4'-P-C4' energy: -115.758 flat angles P-C4'-P energy: -78.381 tors. eta vs tors. theta energy: -126.033 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1662.073210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.073210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.858829 (E_RNA) where: Base-Base interactions energy: -1154.346 where: short stacking energy: -456.263 Base-Backbone interact. energy: -4.704 local terms energy: -505.808745 where: bonds (distance) C4'-P energy: -99.949 bonds (distance) P-C4' energy: -92.848 flat angles C4'-P-C4' energy: -107.878 flat angles P-C4'-P energy: -75.555 tors. eta vs tors. theta energy: -129.578 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2303.408499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.408499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.583878 (E_RNA) where: Base-Base interactions energy: -1611.777 where: short stacking energy: -677.669 Base-Backbone interact. energy: -2.036 local terms energy: -690.770791 where: bonds (distance) C4'-P energy: -123.169 bonds (distance) P-C4' energy: -119.477 flat angles C4'-P-C4' energy: -141.952 flat angles P-C4'-P energy: -100.639 tors. eta vs tors. theta energy: -205.533 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: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2254.591722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.591722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.209871 (E_RNA) where: Base-Base interactions energy: -1559.655 where: short stacking energy: -638.942 Base-Backbone interact. energy: -1.171 local terms energy: -694.383450 where: bonds (distance) C4'-P energy: -128.777 bonds (distance) P-C4' energy: -139.013 flat angles C4'-P-C4' energy: -141.127 flat angles P-C4'-P energy: -90.899 tors. eta vs tors. theta energy: -194.567 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: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2218.169793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.169793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.965187 (E_RNA) where: Base-Base interactions energy: -1543.731 where: short stacking energy: -658.424 Base-Backbone interact. energy: 0.513 local terms energy: -677.747120 where: bonds (distance) C4'-P energy: -113.075 bonds (distance) P-C4' energy: -133.895 flat angles C4'-P-C4' energy: -139.360 flat angles P-C4'-P energy: -86.881 tors. eta vs tors. theta energy: -204.536 Dist. restrs. and SS energy: 2.795 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2091.082240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.082240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.400104 (E_RNA) where: Base-Base interactions energy: -1451.245 where: short stacking energy: -622.714 Base-Backbone interact. energy: 0.874 local terms energy: -643.029697 where: bonds (distance) C4'-P energy: -120.513 bonds (distance) P-C4' energy: -112.280 flat angles C4'-P-C4' energy: -139.465 flat angles P-C4'-P energy: -84.953 tors. eta vs tors. theta energy: -185.818 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1996.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.202740 (E_RNA) where: Base-Base interactions energy: -1367.741 where: short stacking energy: -576.397 Base-Backbone interact. energy: -1.568 local terms energy: -629.894146 where: bonds (distance) C4'-P energy: -114.249 bonds (distance) P-C4' energy: -105.866 flat angles C4'-P-C4' energy: -133.634 flat angles P-C4'-P energy: -100.781 tors. eta vs tors. theta energy: -175.364 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1947.385476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.385476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.804571 (E_RNA) where: Base-Base interactions energy: -1322.269 where: short stacking energy: -552.672 Base-Backbone interact. energy: -1.584 local terms energy: -625.951620 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -123.675 flat angles C4'-P-C4' energy: -126.375 flat angles P-C4'-P energy: -96.329 tors. eta vs tors. theta energy: -161.588 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1845.477276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.477276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.946492 (E_RNA) where: Base-Base interactions energy: -1244.862 where: short stacking energy: -506.633 Base-Backbone interact. energy: 0.371 local terms energy: -602.455268 where: bonds (distance) C4'-P energy: -117.408 bonds (distance) P-C4' energy: -120.864 flat angles C4'-P-C4' energy: -122.389 flat angles P-C4'-P energy: -86.405 tors. eta vs tors. theta energy: -155.390 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1753.160056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.160056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.995816 (E_RNA) where: Base-Base interactions energy: -1236.666 where: short stacking energy: -514.326 Base-Backbone interact. energy: 5.734 local terms energy: -524.063175 where: bonds (distance) C4'-P energy: -87.791 bonds (distance) P-C4' energy: -100.136 flat angles C4'-P-C4' energy: -117.626 flat angles P-C4'-P energy: -78.456 tors. eta vs tors. theta energy: -140.054 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1641.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.946394 (E_RNA) where: Base-Base interactions energy: -1111.572 where: short stacking energy: -450.711 Base-Backbone interact. energy: 2.471 local terms energy: -538.845051 where: bonds (distance) C4'-P energy: -95.011 bonds (distance) P-C4' energy: -134.440 flat angles C4'-P-C4' energy: -105.476 flat angles P-C4'-P energy: -85.772 tors. eta vs tors. theta energy: -118.147 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1651.055434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.055434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.757726 (E_RNA) where: Base-Base interactions energy: -1146.623 where: short stacking energy: -483.482 Base-Backbone interact. energy: 1.886 local terms energy: -512.021062 where: bonds (distance) C4'-P energy: -89.603 bonds (distance) P-C4' energy: -112.531 flat angles C4'-P-C4' energy: -104.303 flat angles P-C4'-P energy: -84.735 tors. eta vs tors. theta energy: -120.849 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2267.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.927078 (E_RNA) where: Base-Base interactions energy: -1587.188 where: short stacking energy: -667.605 Base-Backbone interact. energy: -0.124 local terms energy: -682.614723 where: bonds (distance) C4'-P energy: -120.383 bonds (distance) P-C4' energy: -121.636 flat angles C4'-P-C4' energy: -147.449 flat angles P-C4'-P energy: -97.662 tors. eta vs tors. theta energy: -195.484 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2246.938897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.938897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.581819 (E_RNA) where: Base-Base interactions energy: -1565.204 where: short stacking energy: -654.195 Base-Backbone interact. energy: -2.633 local terms energy: -680.745013 where: bonds (distance) C4'-P energy: -109.969 bonds (distance) P-C4' energy: -128.669 flat angles C4'-P-C4' energy: -145.510 flat angles P-C4'-P energy: -98.795 tors. eta vs tors. theta energy: -197.801 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2163.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.206754 (E_RNA) where: Base-Base interactions energy: -1522.178 where: short stacking energy: -643.051 Base-Backbone interact. energy: -4.782 local terms energy: -641.246821 where: bonds (distance) C4'-P energy: -105.109 bonds (distance) P-C4' energy: -118.865 flat angles C4'-P-C4' energy: -126.777 flat angles P-C4'-P energy: -96.858 tors. eta vs tors. theta energy: -193.639 Dist. restrs. and SS energy: 4.285 (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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2029.174155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.174155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.502434 (E_RNA) where: Base-Base interactions energy: -1433.154 where: short stacking energy: -627.552 Base-Backbone interact. energy: -3.315 local terms energy: -594.033301 where: bonds (distance) C4'-P energy: -112.732 bonds (distance) P-C4' energy: -100.061 flat angles C4'-P-C4' energy: -120.199 flat angles P-C4'-P energy: -85.704 tors. eta vs tors. theta energy: -175.338 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. 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: -2025.007323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.169754 (E_RNA) where: Base-Base interactions energy: -1392.118 where: short stacking energy: -598.215 Base-Backbone interact. energy: -0.114 local terms energy: -634.937780 where: bonds (distance) C4'-P energy: -111.066 bonds (distance) P-C4' energy: -114.621 flat angles C4'-P-C4' energy: -138.433 flat angles P-C4'-P energy: -97.234 tors. eta vs tors. theta energy: -173.584 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1924.689504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.689504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.033975 (E_RNA) where: Base-Base interactions energy: -1321.477 where: short stacking energy: -535.300 Base-Backbone interact. energy: -2.590 local terms energy: -601.966954 where: bonds (distance) C4'-P energy: -102.897 bonds (distance) P-C4' energy: -113.463 flat angles C4'-P-C4' energy: -130.639 flat angles P-C4'-P energy: -83.528 tors. eta vs tors. theta energy: -171.440 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1845.290066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.290066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.259972 (E_RNA) where: Base-Base interactions energy: -1261.565 where: short stacking energy: -554.377 Base-Backbone interact. energy: 1.342 local terms energy: -588.037601 where: bonds (distance) C4'-P energy: -105.121 bonds (distance) P-C4' energy: -113.381 flat angles C4'-P-C4' energy: -126.482 flat angles P-C4'-P energy: -78.407 tors. eta vs tors. theta energy: -164.646 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1752.604339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.604339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.652357 (E_RNA) where: Base-Base interactions energy: -1194.826 where: short stacking energy: -510.381 Base-Backbone interact. energy: -3.017 local terms energy: -556.808558 where: bonds (distance) C4'-P energy: -96.685 bonds (distance) P-C4' energy: -112.203 flat angles C4'-P-C4' energy: -117.461 flat angles P-C4'-P energy: -78.206 tors. eta vs tors. theta energy: -152.254 Dist. restrs. and SS energy: 2.048 (S_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: -1698.235626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.235626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.958776 (E_RNA) where: Base-Base interactions energy: -1187.706 where: short stacking energy: -507.013 Base-Backbone interact. energy: -3.011 local terms energy: -509.241623 where: bonds (distance) C4'-P energy: -92.792 bonds (distance) P-C4' energy: -98.725 flat angles C4'-P-C4' energy: -111.011 flat angles P-C4'-P energy: -65.026 tors. eta vs tors. theta energy: -141.687 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1636.778939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.778939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.522419 (E_RNA) where: Base-Base interactions energy: -1148.633 where: short stacking energy: -478.737 Base-Backbone interact. energy: -2.482 local terms energy: -493.407033 where: bonds (distance) C4'-P energy: -93.328 bonds (distance) P-C4' energy: -99.728 flat angles C4'-P-C4' energy: -111.132 flat angles P-C4'-P energy: -64.626 tors. eta vs tors. theta energy: -124.592 Dist. restrs. and SS energy: 7.743 (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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2291.231698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.231698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.191834 (E_RNA) where: Base-Base interactions energy: -1583.565 where: short stacking energy: -682.586 Base-Backbone interact. energy: -1.427 local terms energy: -708.199882 where: bonds (distance) C4'-P energy: -127.439 bonds (distance) P-C4' energy: -141.460 flat angles C4'-P-C4' energy: -145.617 flat angles P-C4'-P energy: -93.615 tors. eta vs tors. theta energy: -200.069 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: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2281.229438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.229438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.803509 (E_RNA) where: Base-Base interactions energy: -1602.045 where: short stacking energy: -641.289 Base-Backbone interact. energy: -1.725 local terms energy: -679.033359 where: bonds (distance) C4'-P energy: -114.035 bonds (distance) P-C4' energy: -123.562 flat angles C4'-P-C4' energy: -146.179 flat angles P-C4'-P energy: -104.170 tors. eta vs tors. theta energy: -191.087 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2173.281976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.281976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.300494 (E_RNA) where: Base-Base interactions energy: -1531.628 where: short stacking energy: -619.662 Base-Backbone interact. energy: -4.026 local terms energy: -641.646674 where: bonds (distance) C4'-P energy: -108.858 bonds (distance) P-C4' energy: -113.002 flat angles C4'-P-C4' energy: -146.034 flat angles P-C4'-P energy: -90.880 tors. eta vs tors. theta energy: -182.873 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2043.573810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.573810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.858949 (E_RNA) where: Base-Base interactions energy: -1399.297 where: short stacking energy: -602.065 Base-Backbone interact. energy: -2.800 local terms energy: -642.762019 where: bonds (distance) C4'-P energy: -127.121 bonds (distance) P-C4' energy: -113.707 flat angles C4'-P-C4' energy: -138.483 flat angles P-C4'-P energy: -82.529 tors. eta vs tors. theta energy: -180.923 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2041.794490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.794490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.575813 (E_RNA) where: Base-Base interactions energy: -1415.264 where: short stacking energy: -596.539 Base-Backbone interact. energy: -1.193 local terms energy: -628.118592 where: bonds (distance) C4'-P energy: -96.997 bonds (distance) P-C4' energy: -105.581 flat angles C4'-P-C4' energy: -141.030 flat angles P-C4'-P energy: -96.658 tors. eta vs tors. theta energy: -187.852 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1902.158001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.158001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.198909 (E_RNA) where: Base-Base interactions energy: -1325.652 where: short stacking energy: -551.677 Base-Backbone interact. energy: -1.432 local terms energy: -578.115089 where: bonds (distance) C4'-P energy: -86.634 bonds (distance) P-C4' energy: -114.877 flat angles C4'-P-C4' energy: -124.928 flat angles P-C4'-P energy: -81.297 tors. eta vs tors. theta energy: -170.379 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1831.726233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.726233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.898231 (E_RNA) where: Base-Base interactions energy: -1288.436 where: short stacking energy: -520.190 Base-Backbone interact. energy: -1.700 local terms energy: -543.761585 where: bonds (distance) C4'-P energy: -105.312 bonds (distance) P-C4' energy: -112.146 flat angles C4'-P-C4' energy: -112.256 flat angles P-C4'-P energy: -70.010 tors. eta vs tors. theta energy: -144.037 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1721.497050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.497050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.111625 (E_RNA) where: Base-Base interactions energy: -1197.942 where: short stacking energy: -496.699 Base-Backbone interact. energy: -1.386 local terms energy: -525.784171 where: bonds (distance) C4'-P energy: -91.385 bonds (distance) P-C4' energy: -98.532 flat angles C4'-P-C4' energy: -115.966 flat angles P-C4'-P energy: -79.757 tors. eta vs tors. theta energy: -140.145 Dist. restrs. and SS energy: 3.615 (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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1679.664793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.664793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.721352 (E_RNA) where: Base-Base interactions energy: -1151.124 where: short stacking energy: -477.792 Base-Backbone interact. energy: -2.180 local terms energy: -529.417972 where: bonds (distance) C4'-P energy: -99.247 bonds (distance) P-C4' energy: -98.424 flat angles C4'-P-C4' energy: -102.953 flat angles P-C4'-P energy: -87.584 tors. eta vs tors. theta energy: -141.210 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1614.061095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.061095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.472895 (E_RNA) where: Base-Base interactions energy: -1153.589 where: short stacking energy: -457.395 Base-Backbone interact. energy: 2.372 local terms energy: -465.255987 where: bonds (distance) C4'-P energy: -94.261 bonds (distance) P-C4' energy: -83.107 flat angles C4'-P-C4' energy: -120.430 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -115.249 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2272.282759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.282759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.395160 (E_RNA) where: Base-Base interactions energy: -1561.821 where: short stacking energy: -642.401 Base-Backbone interact. energy: -3.218 local terms energy: -709.356943 where: bonds (distance) C4'-P energy: -137.797 bonds (distance) P-C4' energy: -122.766 flat angles C4'-P-C4' energy: -141.047 flat angles P-C4'-P energy: -114.107 tors. eta vs tors. theta energy: -193.641 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2244.600713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.600713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.253805 (E_RNA) where: Base-Base interactions energy: -1540.115 where: short stacking energy: -655.294 Base-Backbone interact. energy: -5.037 local terms energy: -701.101975 where: bonds (distance) C4'-P energy: -126.913 bonds (distance) P-C4' energy: -135.582 flat angles C4'-P-C4' energy: -143.751 flat angles P-C4'-P energy: -106.733 tors. eta vs tors. theta energy: -188.123 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2173.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.751176 (E_RNA) where: Base-Base interactions energy: -1528.792 where: short stacking energy: -649.713 Base-Backbone interact. energy: 1.336 local terms energy: -647.295353 where: bonds (distance) C4'-P energy: -107.607 bonds (distance) P-C4' energy: -117.131 flat angles C4'-P-C4' energy: -136.495 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -199.185 Dist. restrs. and SS energy: 1.498 (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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2097.631382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.631382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.458265 (E_RNA) where: Base-Base interactions energy: -1434.408 where: short stacking energy: -593.968 Base-Backbone interact. energy: -2.060 local terms energy: -662.989966 where: bonds (distance) C4'-P energy: -116.448 bonds (distance) P-C4' energy: -129.891 flat angles C4'-P-C4' energy: -136.147 flat angles P-C4'-P energy: -92.054 tors. eta vs tors. theta energy: -188.450 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1992.661962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.661962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.345804 (E_RNA) where: Base-Base interactions energy: -1350.540 where: short stacking energy: -574.298 Base-Backbone interact. energy: -1.989 local terms energy: -641.816832 where: bonds (distance) C4'-P energy: -120.206 bonds (distance) P-C4' energy: -111.661 flat angles C4'-P-C4' energy: -138.667 flat angles P-C4'-P energy: -96.557 tors. eta vs tors. theta energy: -174.726 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1942.830448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.830448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.670782 (E_RNA) where: Base-Base interactions energy: -1372.731 where: short stacking energy: -582.361 Base-Backbone interact. energy: -1.046 local terms energy: -570.893471 where: bonds (distance) C4'-P energy: -103.659 bonds (distance) P-C4' energy: -109.452 flat angles C4'-P-C4' energy: -119.668 flat angles P-C4'-P energy: -71.340 tors. eta vs tors. theta energy: -166.774 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1831.873284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.873284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.878035 (E_RNA) where: Base-Base interactions energy: -1287.806 where: short stacking energy: -553.669 Base-Backbone interact. energy: -3.541 local terms energy: -543.530559 where: bonds (distance) C4'-P energy: -81.497 bonds (distance) P-C4' energy: -118.869 flat angles C4'-P-C4' energy: -127.463 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -153.996 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1720.511798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.511798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.825845 (E_RNA) where: Base-Base interactions energy: -1211.482 where: short stacking energy: -504.404 Base-Backbone interact. energy: -1.248 local terms energy: -510.095998 where: bonds (distance) C4'-P energy: -91.320 bonds (distance) P-C4' energy: -101.239 flat angles C4'-P-C4' energy: -118.754 flat angles P-C4'-P energy: -65.886 tors. eta vs tors. theta energy: -132.897 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1691.579570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.579570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.980802 (E_RNA) where: Base-Base interactions energy: -1204.436 where: short stacking energy: -503.024 Base-Backbone interact. energy: 0.220 local terms energy: -490.764899 where: bonds (distance) C4'-P energy: -78.594 bonds (distance) P-C4' energy: -110.019 flat angles C4'-P-C4' energy: -101.545 flat angles P-C4'-P energy: -57.752 tors. eta vs tors. theta energy: -142.855 Dist. restrs. and SS energy: 3.401 (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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1600.209097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.932304 (E_RNA) where: Base-Base interactions energy: -1109.489 where: short stacking energy: -422.076 Base-Backbone interact. energy: 3.455 local terms energy: -497.898368 where: bonds (distance) C4'-P energy: -100.224 bonds (distance) P-C4' energy: -95.855 flat angles C4'-P-C4' energy: -100.131 flat angles P-C4'-P energy: -75.730 tors. eta vs tors. theta energy: -125.959 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2310.440134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.440134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.455851 (E_RNA) where: Base-Base interactions energy: -1626.806 where: short stacking energy: -694.760 Base-Backbone interact. energy: -3.396 local terms energy: -681.253867 where: bonds (distance) C4'-P energy: -106.728 bonds (distance) P-C4' energy: -115.748 flat angles C4'-P-C4' energy: -154.506 flat angles P-C4'-P energy: -97.550 tors. eta vs tors. theta energy: -206.723 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2229.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.130827 (E_RNA) where: Base-Base interactions energy: -1536.485 where: short stacking energy: -652.724 Base-Backbone interact. energy: -0.783 local terms energy: -693.863055 where: bonds (distance) C4'-P energy: -127.279 bonds (distance) P-C4' energy: -121.953 flat angles C4'-P-C4' energy: -147.189 flat angles P-C4'-P energy: -100.166 tors. eta vs tors. theta energy: -197.277 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2171.729289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.729289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.197718 (E_RNA) where: Base-Base interactions energy: -1509.089 where: short stacking energy: -637.592 Base-Backbone interact. energy: -1.144 local terms energy: -662.964446 where: bonds (distance) C4'-P energy: -114.999 bonds (distance) P-C4' energy: -112.396 flat angles C4'-P-C4' energy: -142.687 flat angles P-C4'-P energy: -94.657 tors. eta vs tors. theta energy: -198.225 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2071.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.184691 (E_RNA) where: Base-Base interactions energy: -1421.706 where: short stacking energy: -595.490 Base-Backbone interact. energy: 1.519 local terms energy: -652.998070 where: bonds (distance) C4'-P energy: -113.390 bonds (distance) P-C4' energy: -109.676 flat angles C4'-P-C4' energy: -138.730 flat angles P-C4'-P energy: -105.237 tors. eta vs tors. theta energy: -185.964 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2014.994410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.994410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.311451 (E_RNA) where: Base-Base interactions energy: -1426.593 where: short stacking energy: -606.435 Base-Backbone interact. energy: 0.759 local terms energy: -591.478173 where: bonds (distance) C4'-P energy: -98.581 bonds (distance) P-C4' energy: -101.873 flat angles C4'-P-C4' energy: -133.609 flat angles P-C4'-P energy: -69.213 tors. eta vs tors. theta energy: -188.202 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1919.556403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.556403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.116694 (E_RNA) where: Base-Base interactions energy: -1322.221 where: short stacking energy: -570.578 Base-Backbone interact. energy: -0.442 local terms energy: -599.454038 where: bonds (distance) C4'-P energy: -114.439 bonds (distance) P-C4' energy: -100.917 flat angles C4'-P-C4' energy: -132.177 flat angles P-C4'-P energy: -97.940 tors. eta vs tors. theta energy: -153.981 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1854.810433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.810433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.597839 (E_RNA) where: Base-Base interactions energy: -1270.049 where: short stacking energy: -523.570 Base-Backbone interact. energy: -0.879 local terms energy: -585.669570 where: bonds (distance) C4'-P energy: -109.770 bonds (distance) P-C4' energy: -100.774 flat angles C4'-P-C4' energy: -129.212 flat angles P-C4'-P energy: -91.923 tors. eta vs tors. theta energy: -153.992 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1717.181007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.181007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.866204 (E_RNA) where: Base-Base interactions energy: -1173.687 where: short stacking energy: -485.068 Base-Backbone interact. energy: -3.662 local terms energy: -544.517838 where: bonds (distance) C4'-P energy: -95.220 bonds (distance) P-C4' energy: -110.273 flat angles C4'-P-C4' energy: -114.108 flat angles P-C4'-P energy: -84.283 tors. eta vs tors. theta energy: -140.635 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1687.559980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.559980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.757681 (E_RNA) where: Base-Base interactions energy: -1159.363 where: short stacking energy: -465.341 Base-Backbone interact. energy: -1.470 local terms energy: -528.925456 where: bonds (distance) C4'-P energy: -103.206 bonds (distance) P-C4' energy: -110.041 flat angles C4'-P-C4' energy: -112.217 flat angles P-C4'-P energy: -73.577 tors. eta vs tors. theta energy: -129.884 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1704.710273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.710273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.112428 (E_RNA) where: Base-Base interactions energy: -1177.260 where: short stacking energy: -475.132 Base-Backbone interact. energy: -1.618 local terms energy: -530.234771 where: bonds (distance) C4'-P energy: -86.364 bonds (distance) P-C4' energy: -114.708 flat angles C4'-P-C4' energy: -110.183 flat angles P-C4'-P energy: -74.380 tors. eta vs tors. theta energy: -144.600 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2300.912206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.912206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.374883 (E_RNA) where: Base-Base interactions energy: -1602.210 where: short stacking energy: -657.040 Base-Backbone interact. energy: -3.798 local terms energy: -696.366974 where: bonds (distance) C4'-P energy: -120.029 bonds (distance) P-C4' energy: -128.546 flat angles C4'-P-C4' energy: -149.640 flat angles P-C4'-P energy: -102.188 tors. eta vs tors. theta energy: -195.965 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2213.451658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.451658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.452193 (E_RNA) where: Base-Base interactions energy: -1541.856 where: short stacking energy: -653.093 Base-Backbone interact. energy: -0.279 local terms energy: -673.316470 where: bonds (distance) C4'-P energy: -112.645 bonds (distance) P-C4' energy: -131.938 flat angles C4'-P-C4' energy: -134.730 flat angles P-C4'-P energy: -95.080 tors. eta vs tors. theta energy: -198.924 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2189.623472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.623472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.214161 (E_RNA) where: Base-Base interactions energy: -1528.505 where: short stacking energy: -662.627 Base-Backbone interact. energy: -3.627 local terms energy: -660.082933 where: bonds (distance) C4'-P energy: -123.989 bonds (distance) P-C4' energy: -111.367 flat angles C4'-P-C4' energy: -138.629 flat angles P-C4'-P energy: -87.539 tors. eta vs tors. theta energy: -198.559 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2107.537111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.537111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.649260 (E_RNA) where: Base-Base interactions energy: -1458.446 where: short stacking energy: -623.688 Base-Backbone interact. energy: 3.980 local terms energy: -656.183459 where: bonds (distance) C4'-P energy: -117.191 bonds (distance) P-C4' energy: -110.229 flat angles C4'-P-C4' energy: -149.373 flat angles P-C4'-P energy: -86.175 tors. eta vs tors. theta energy: -193.216 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2014.583903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.583903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.068098 (E_RNA) where: Base-Base interactions energy: -1386.967 where: short stacking energy: -613.220 Base-Backbone interact. energy: -2.130 local terms energy: -627.970966 where: bonds (distance) C4'-P energy: -103.836 bonds (distance) P-C4' energy: -127.590 flat angles C4'-P-C4' energy: -136.965 flat angles P-C4'-P energy: -75.973 tors. eta vs tors. theta energy: -183.607 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1935.142561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.142561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.217876 (E_RNA) where: Base-Base interactions energy: -1311.974 where: short stacking energy: -562.256 Base-Backbone interact. energy: -3.638 local terms energy: -623.605771 where: bonds (distance) C4'-P energy: -108.582 bonds (distance) P-C4' energy: -124.655 flat angles C4'-P-C4' energy: -134.715 flat angles P-C4'-P energy: -98.167 tors. eta vs tors. theta energy: -157.487 Dist. restrs. and SS energy: 4.075 (S_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: 327 Temperature: 1.200000 Total energy: -1896.598487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.598487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.033148 (E_RNA) where: Base-Base interactions energy: -1317.653 where: short stacking energy: -544.595 Base-Backbone interact. energy: -1.915 local terms energy: -578.465212 where: bonds (distance) C4'-P energy: -96.582 bonds (distance) P-C4' energy: -104.339 flat angles C4'-P-C4' energy: -124.819 flat angles P-C4'-P energy: -87.876 tors. eta vs tors. theta energy: -164.849 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1778.136404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.136404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.154904 (E_RNA) where: Base-Base interactions energy: -1208.151 where: short stacking energy: -502.880 Base-Backbone interact. energy: -4.490 local terms energy: -568.513905 where: bonds (distance) C4'-P energy: -101.410 bonds (distance) P-C4' energy: -91.300 flat angles C4'-P-C4' energy: -146.232 flat angles P-C4'-P energy: -89.222 tors. eta vs tors. theta energy: -140.350 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1672.518780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.518780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.906908 (E_RNA) where: Base-Base interactions energy: -1209.510 where: short stacking energy: -495.175 Base-Backbone interact. energy: -1.308 local terms energy: -472.089729 where: bonds (distance) C4'-P energy: -88.191 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -98.545 flat angles P-C4'-P energy: -67.862 tors. eta vs tors. theta energy: -130.555 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1660.170994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.170994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.385802 (E_RNA) where: Base-Base interactions energy: -1167.856 where: short stacking energy: -458.272 Base-Backbone interact. energy: -2.580 local terms energy: -494.950059 where: bonds (distance) C4'-P energy: -82.139 bonds (distance) P-C4' energy: -85.876 flat angles C4'-P-C4' energy: -119.966 flat angles P-C4'-P energy: -75.816 tors. eta vs tors. theta energy: -131.152 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2281.375007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.375007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.094457 (E_RNA) where: Base-Base interactions energy: -1583.492 where: short stacking energy: -666.930 Base-Backbone interact. energy: -1.928 local terms energy: -697.675079 where: bonds (distance) C4'-P energy: -120.844 bonds (distance) P-C4' energy: -121.900 flat angles C4'-P-C4' energy: -153.644 flat angles P-C4'-P energy: -93.893 tors. eta vs tors. theta energy: -207.394 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2238.397423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.397423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.606502 (E_RNA) where: Base-Base interactions energy: -1565.912 where: short stacking energy: -668.682 Base-Backbone interact. energy: -1.129 local terms energy: -672.565455 where: bonds (distance) C4'-P energy: -124.297 bonds (distance) P-C4' energy: -113.017 flat angles C4'-P-C4' energy: -136.142 flat angles P-C4'-P energy: -96.630 tors. eta vs tors. theta energy: -202.481 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2219.812235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.812235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.275181 (E_RNA) where: Base-Base interactions energy: -1526.510 where: short stacking energy: -639.878 Base-Backbone interact. energy: -3.999 local terms energy: -690.766071 where: bonds (distance) C4'-P energy: -120.886 bonds (distance) P-C4' energy: -118.052 flat angles C4'-P-C4' energy: -139.955 flat angles P-C4'-P energy: -107.776 tors. eta vs tors. theta energy: -204.099 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2101.095976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.095976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.443476 (E_RNA) where: Base-Base interactions energy: -1445.260 where: short stacking energy: -622.093 Base-Backbone interact. energy: -3.891 local terms energy: -653.293005 where: bonds (distance) C4'-P energy: -113.274 bonds (distance) P-C4' energy: -113.523 flat angles C4'-P-C4' energy: -131.073 flat angles P-C4'-P energy: -100.468 tors. eta vs tors. theta energy: -194.955 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1913.409674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.409674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.965953 (E_RNA) where: Base-Base interactions energy: -1336.828 where: short stacking energy: -558.702 Base-Backbone interact. energy: -0.980 local terms energy: -577.158145 where: bonds (distance) C4'-P energy: -114.504 bonds (distance) P-C4' energy: -104.916 flat angles C4'-P-C4' energy: -126.910 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -155.122 Dist. restrs. and SS energy: 1.556 (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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1923.255885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.255885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.226602 (E_RNA) where: Base-Base interactions energy: -1342.941 where: short stacking energy: -589.709 Base-Backbone interact. energy: -1.741 local terms energy: -581.544830 where: bonds (distance) C4'-P energy: -97.427 bonds (distance) P-C4' energy: -103.987 flat angles C4'-P-C4' energy: -125.640 flat angles P-C4'-P energy: -82.199 tors. eta vs tors. theta energy: -172.292 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1904.882859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.882859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.189703 (E_RNA) where: Base-Base interactions energy: -1316.025 where: short stacking energy: -551.805 Base-Backbone interact. energy: -2.523 local terms energy: -589.641224 where: bonds (distance) C4'-P energy: -107.997 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -124.393 flat angles P-C4'-P energy: -79.521 tors. eta vs tors. theta energy: -172.404 Dist. restrs. and SS energy: 3.307 (S_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: 328 Temperature: 1.250000 Total energy: -1736.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.788228 (E_RNA) where: Base-Base interactions energy: -1213.221 where: short stacking energy: -503.901 Base-Backbone interact. energy: 0.047 local terms energy: -525.613971 where: bonds (distance) C4'-P energy: -81.019 bonds (distance) P-C4' energy: -116.124 flat angles C4'-P-C4' energy: -116.703 flat angles P-C4'-P energy: -63.350 tors. eta vs tors. theta energy: -148.418 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1693.834257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.834257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.556823 (E_RNA) where: Base-Base interactions energy: -1199.270 where: short stacking energy: -505.586 Base-Backbone interact. energy: -2.660 local terms energy: -496.626786 where: bonds (distance) C4'-P energy: -91.133 bonds (distance) P-C4' energy: -90.263 flat angles C4'-P-C4' energy: -105.794 flat angles P-C4'-P energy: -68.145 tors. eta vs tors. theta energy: -141.292 Dist. restrs. and SS energy: 4.723 (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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1686.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.412903 (E_RNA) where: Base-Base interactions energy: -1165.934 where: short stacking energy: -499.424 Base-Backbone interact. energy: 1.207 local terms energy: -525.686092 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -105.442 flat angles C4'-P-C4' energy: -115.273 flat angles P-C4'-P energy: -62.472 tors. eta vs tors. theta energy: -136.638 Dist. restrs. and SS energy: 4.336 (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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2297.628555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.628555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.027969 (E_RNA) where: Base-Base interactions energy: -1590.442 where: short stacking energy: -671.889 Base-Backbone interact. energy: -2.791 local terms energy: -705.794819 where: bonds (distance) C4'-P energy: -120.089 bonds (distance) P-C4' energy: -138.662 flat angles C4'-P-C4' energy: -147.771 flat angles P-C4'-P energy: -98.917 tors. eta vs tors. theta energy: -200.356 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2266.817194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.817194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.961057 (E_RNA) where: Base-Base interactions energy: -1593.287 where: short stacking energy: -660.624 Base-Backbone interact. energy: 1.209 local terms energy: -676.882899 where: bonds (distance) C4'-P energy: -121.031 bonds (distance) P-C4' energy: -123.207 flat angles C4'-P-C4' energy: -135.621 flat angles P-C4'-P energy: -101.716 tors. eta vs tors. theta energy: -195.308 Dist. restrs. and SS energy: 2.144 (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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2234.560479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.560479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.475733 (E_RNA) where: Base-Base interactions energy: -1556.591 where: short stacking energy: -640.358 Base-Backbone interact. energy: -3.723 local terms energy: -676.162414 where: bonds (distance) C4'-P energy: -128.957 bonds (distance) P-C4' energy: -120.461 flat angles C4'-P-C4' energy: -137.493 flat angles P-C4'-P energy: -90.129 tors. eta vs tors. theta energy: -199.123 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2113.479137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.479137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.874494 (E_RNA) where: Base-Base interactions energy: -1455.758 where: short stacking energy: -599.503 Base-Backbone interact. energy: -4.001 local terms energy: -655.115960 where: bonds (distance) C4'-P energy: -108.937 bonds (distance) P-C4' energy: -131.515 flat angles C4'-P-C4' energy: -143.901 flat angles P-C4'-P energy: -85.395 tors. eta vs tors. theta energy: -185.368 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2006.560532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.560532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.584101 (E_RNA) where: Base-Base interactions energy: -1374.174 where: short stacking energy: -594.832 Base-Backbone interact. energy: -0.866 local terms energy: -633.544331 where: bonds (distance) C4'-P energy: -109.293 bonds (distance) P-C4' energy: -124.571 flat angles C4'-P-C4' energy: -139.558 flat angles P-C4'-P energy: -92.795 tors. eta vs tors. theta energy: -167.328 Dist. restrs. and SS energy: 2.024 (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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1920.522055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.522055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.062820 (E_RNA) where: Base-Base interactions energy: -1341.185 where: short stacking energy: -573.113 Base-Backbone interact. energy: -2.271 local terms energy: -579.607553 where: bonds (distance) C4'-P energy: -113.907 bonds (distance) P-C4' energy: -102.669 flat angles C4'-P-C4' energy: -123.376 flat angles P-C4'-P energy: -65.137 tors. eta vs tors. theta energy: -174.518 Dist. restrs. and SS energy: 2.541 (S_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: 329 Temperature: 1.200000 Total energy: -1902.333111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.333111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.412785 (E_RNA) where: Base-Base interactions energy: -1321.597 where: short stacking energy: -548.663 Base-Backbone interact. energy: -0.037 local terms energy: -583.778591 where: bonds (distance) C4'-P energy: -98.157 bonds (distance) P-C4' energy: -102.051 flat angles C4'-P-C4' energy: -131.971 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -162.196 Dist. restrs. and SS energy: 3.080 (S_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: 329 Temperature: 1.250000 Total energy: -1744.163719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.163719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.143496 (E_RNA) where: Base-Base interactions energy: -1224.727 where: short stacking energy: -495.449 Base-Backbone interact. energy: -0.916 local terms energy: -520.499984 where: bonds (distance) C4'-P energy: -89.659 bonds (distance) P-C4' energy: -106.419 flat angles C4'-P-C4' energy: -111.374 flat angles P-C4'-P energy: -70.431 tors. eta vs tors. theta energy: -142.616 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1772.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.565562 (E_RNA) where: Base-Base interactions energy: -1230.423 where: short stacking energy: -530.984 Base-Backbone interact. energy: -1.528 local terms energy: -542.614585 where: bonds (distance) C4'-P energy: -84.712 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -125.264 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -149.947 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1662.356855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.356855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.871122 (E_RNA) where: Base-Base interactions energy: -1136.650 where: short stacking energy: -481.541 Base-Backbone interact. energy: -0.205 local terms energy: -533.016287 where: bonds (distance) C4'-P energy: -113.129 bonds (distance) P-C4' energy: -91.259 flat angles C4'-P-C4' energy: -120.717 flat angles P-C4'-P energy: -72.249 tors. eta vs tors. theta energy: -135.663 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2302.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.339666 (E_RNA) where: Base-Base interactions energy: -1603.699 where: short stacking energy: -693.217 Base-Backbone interact. energy: -3.640 local terms energy: -697.000435 where: bonds (distance) C4'-P energy: -120.789 bonds (distance) P-C4' energy: -132.721 flat angles C4'-P-C4' energy: -143.344 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -204.962 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2253.933378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.933378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.878285 (E_RNA) where: Base-Base interactions energy: -1562.490 where: short stacking energy: -659.929 Base-Backbone interact. energy: -3.191 local terms energy: -690.196469 where: bonds (distance) C4'-P energy: -114.871 bonds (distance) P-C4' energy: -125.224 flat angles C4'-P-C4' energy: -146.342 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -204.708 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2214.101348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.101348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.462878 (E_RNA) where: Base-Base interactions energy: -1558.080 where: short stacking energy: -647.129 Base-Backbone interact. energy: -1.684 local terms energy: -656.699308 where: bonds (distance) C4'-P energy: -129.690 bonds (distance) P-C4' energy: -95.454 flat angles C4'-P-C4' energy: -139.612 flat angles P-C4'-P energy: -95.135 tors. eta vs tors. theta energy: -196.808 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2074.556482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.556482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.289793 (E_RNA) where: Base-Base interactions energy: -1459.287 where: short stacking energy: -598.443 Base-Backbone interact. energy: -0.111 local terms energy: -616.892116 where: bonds (distance) C4'-P energy: -107.164 bonds (distance) P-C4' energy: -115.350 flat angles C4'-P-C4' energy: -134.953 flat angles P-C4'-P energy: -69.579 tors. eta vs tors. theta energy: -189.847 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2001.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.958790 (E_RNA) where: Base-Base interactions energy: -1400.459 where: short stacking energy: -579.650 Base-Backbone interact. energy: -1.955 local terms energy: -600.545664 where: bonds (distance) C4'-P energy: -110.880 bonds (distance) P-C4' energy: -116.894 flat angles C4'-P-C4' energy: -122.458 flat angles P-C4'-P energy: -79.581 tors. eta vs tors. theta energy: -170.732 Dist. restrs. and SS energy: 1.389 (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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1949.829723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.831989 (E_RNA) where: Base-Base interactions energy: -1355.899 where: short stacking energy: -590.184 Base-Backbone interact. energy: -2.635 local terms energy: -594.297305 where: bonds (distance) C4'-P energy: -97.166 bonds (distance) P-C4' energy: -99.601 flat angles C4'-P-C4' energy: -124.386 flat angles P-C4'-P energy: -91.523 tors. eta vs tors. theta energy: -181.622 Dist. restrs. and SS energy: 3.002 (S_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: 330 Temperature: 1.200000 Total energy: -1884.941501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.941501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.815935 (E_RNA) where: Base-Base interactions energy: -1291.435 where: short stacking energy: -538.012 Base-Backbone interact. energy: -0.626 local terms energy: -594.754732 where: bonds (distance) C4'-P energy: -107.756 bonds (distance) P-C4' energy: -112.309 flat angles C4'-P-C4' energy: -121.070 flat angles P-C4'-P energy: -88.228 tors. eta vs tors. theta energy: -165.392 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1784.061690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.061690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.367976 (E_RNA) where: Base-Base interactions energy: -1233.173 where: short stacking energy: -521.783 Base-Backbone interact. energy: -1.870 local terms energy: -551.325321 where: bonds (distance) C4'-P energy: -93.766 bonds (distance) P-C4' energy: -94.010 flat angles C4'-P-C4' energy: -125.983 flat angles P-C4'-P energy: -94.622 tors. eta vs tors. theta energy: -142.944 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1757.346300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.796960 (E_RNA) where: Base-Base interactions energy: -1222.394 where: short stacking energy: -508.220 Base-Backbone interact. energy: -1.662 local terms energy: -535.740958 where: bonds (distance) C4'-P energy: -92.963 bonds (distance) P-C4' energy: -97.034 flat angles C4'-P-C4' energy: -124.685 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -145.438 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1641.100800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.100800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.974403 (E_RNA) where: Base-Base interactions energy: -1149.697 where: short stacking energy: -492.606 Base-Backbone interact. energy: 2.139 local terms energy: -504.416904 where: bonds (distance) C4'-P energy: -105.467 bonds (distance) P-C4' energy: -99.162 flat angles C4'-P-C4' energy: -105.920 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -130.478 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2280.827067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.827067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.593873 (E_RNA) where: Base-Base interactions energy: -1589.388 where: short stacking energy: -680.889 Base-Backbone interact. energy: -1.146 local terms energy: -692.059357 where: bonds (distance) C4'-P energy: -124.922 bonds (distance) P-C4' energy: -126.426 flat angles C4'-P-C4' energy: -146.515 flat angles P-C4'-P energy: -97.287 tors. eta vs tors. theta energy: -196.909 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: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2247.605818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.605818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.835653 (E_RNA) where: Base-Base interactions energy: -1549.900 where: short stacking energy: -646.375 Base-Backbone interact. energy: -4.837 local terms energy: -694.098358 where: bonds (distance) C4'-P energy: -126.611 bonds (distance) P-C4' energy: -125.359 flat angles C4'-P-C4' energy: -146.476 flat angles P-C4'-P energy: -91.392 tors. eta vs tors. theta energy: -204.260 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2214.512173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.512173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.926149 (E_RNA) where: Base-Base interactions energy: -1556.047 where: short stacking energy: -636.842 Base-Backbone interact. energy: -2.429 local terms energy: -657.450287 where: bonds (distance) C4'-P energy: -112.596 bonds (distance) P-C4' energy: -116.697 flat angles C4'-P-C4' energy: -146.097 flat angles P-C4'-P energy: -93.987 tors. eta vs tors. theta energy: -188.074 Dist. restrs. and SS energy: 1.414 (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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2077.681912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.681912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.876102 (E_RNA) where: Base-Base interactions energy: -1447.552 where: short stacking energy: -613.719 Base-Backbone interact. energy: -3.646 local terms energy: -627.678067 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -113.075 flat angles C4'-P-C4' energy: -136.639 flat angles P-C4'-P energy: -81.974 tors. eta vs tors. theta energy: -182.207 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2006.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.750838 (E_RNA) where: Base-Base interactions energy: -1383.367 where: short stacking energy: -597.146 Base-Backbone interact. energy: 0.086 local terms energy: -625.469972 where: bonds (distance) C4'-P energy: -130.880 bonds (distance) P-C4' energy: -120.286 flat angles C4'-P-C4' energy: -128.687 flat angles P-C4'-P energy: -83.135 tors. eta vs tors. theta energy: -162.483 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1961.874637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.874637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.795484 (E_RNA) where: Base-Base interactions energy: -1364.334 where: short stacking energy: -570.914 Base-Backbone interact. energy: -0.884 local terms energy: -598.577996 where: bonds (distance) C4'-P energy: -94.185 bonds (distance) P-C4' energy: -105.283 flat angles C4'-P-C4' energy: -126.032 flat angles P-C4'-P energy: -87.255 tors. eta vs tors. theta energy: -185.823 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1923.009351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.009351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.848505 (E_RNA) where: Base-Base interactions energy: -1301.767 where: short stacking energy: -550.764 Base-Backbone interact. energy: -3.477 local terms energy: -620.603659 where: bonds (distance) C4'-P energy: -112.252 bonds (distance) P-C4' energy: -117.221 flat angles C4'-P-C4' energy: -138.740 flat angles P-C4'-P energy: -91.468 tors. eta vs tors. theta energy: -160.922 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1817.326258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.326258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.751789 (E_RNA) where: Base-Base interactions energy: -1258.011 where: short stacking energy: -519.921 Base-Backbone interact. energy: -2.418 local terms energy: -558.322986 where: bonds (distance) C4'-P energy: -94.816 bonds (distance) P-C4' energy: -98.908 flat angles C4'-P-C4' energy: -129.186 flat angles P-C4'-P energy: -81.227 tors. eta vs tors. theta energy: -154.187 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1738.627419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.627419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.382368 (E_RNA) where: Base-Base interactions energy: -1212.570 where: short stacking energy: -493.497 Base-Backbone interact. energy: 1.900 local terms energy: -530.712028 where: bonds (distance) C4'-P energy: -84.646 bonds (distance) P-C4' energy: -110.037 flat angles C4'-P-C4' energy: -128.782 flat angles P-C4'-P energy: -61.070 tors. eta vs tors. theta energy: -146.177 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. 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: -1630.784366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.140137 (E_RNA) where: Base-Base interactions energy: -1144.969 where: short stacking energy: -439.765 Base-Backbone interact. energy: -5.685 local terms energy: -488.486527 where: bonds (distance) C4'-P energy: -87.313 bonds (distance) P-C4' energy: -94.201 flat angles C4'-P-C4' energy: -97.547 flat angles P-C4'-P energy: -77.645 tors. eta vs tors. theta energy: -131.781 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2308.095113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.095113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.538779 (E_RNA) where: Base-Base interactions energy: -1587.085 where: short stacking energy: -675.287 Base-Backbone interact. energy: -2.068 local terms energy: -720.385425 where: bonds (distance) C4'-P energy: -132.296 bonds (distance) P-C4' energy: -128.159 flat angles C4'-P-C4' energy: -142.844 flat angles P-C4'-P energy: -107.388 tors. eta vs tors. theta energy: -209.698 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2270.417348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.417348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.753622 (E_RNA) where: Base-Base interactions energy: -1591.857 where: short stacking energy: -644.064 Base-Backbone interact. energy: -4.639 local terms energy: -676.258002 where: bonds (distance) C4'-P energy: -125.101 bonds (distance) P-C4' energy: -109.447 flat angles C4'-P-C4' energy: -151.061 flat angles P-C4'-P energy: -95.556 tors. eta vs tors. theta energy: -195.094 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2198.412063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.412063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.448888 (E_RNA) where: Base-Base interactions energy: -1541.576 where: short stacking energy: -635.324 Base-Backbone interact. energy: -3.209 local terms energy: -654.663821 where: bonds (distance) C4'-P energy: -95.379 bonds (distance) P-C4' energy: -121.731 flat angles C4'-P-C4' energy: -142.906 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -201.084 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2095.555892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.555892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.433516 (E_RNA) where: Base-Base interactions energy: -1457.837 where: short stacking energy: -614.630 Base-Backbone interact. energy: 0.180 local terms energy: -640.776646 where: bonds (distance) C4'-P energy: -114.173 bonds (distance) P-C4' energy: -113.797 flat angles C4'-P-C4' energy: -133.221 flat angles P-C4'-P energy: -93.369 tors. eta vs tors. theta energy: -186.216 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2004.410663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.410663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.587023 (E_RNA) where: Base-Base interactions energy: -1375.638 where: short stacking energy: -592.033 Base-Backbone interact. energy: -1.119 local terms energy: -628.830501 where: bonds (distance) C4'-P energy: -115.670 bonds (distance) P-C4' energy: -109.601 flat angles C4'-P-C4' energy: -137.398 flat angles P-C4'-P energy: -84.430 tors. eta vs tors. theta energy: -181.732 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1945.605953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.605953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.957060 (E_RNA) where: Base-Base interactions energy: -1339.822 where: short stacking energy: -569.211 Base-Backbone interact. energy: -0.937 local terms energy: -607.197702 where: bonds (distance) C4'-P energy: -108.386 bonds (distance) P-C4' energy: -107.056 flat angles C4'-P-C4' energy: -126.626 flat angles P-C4'-P energy: -88.278 tors. eta vs tors. theta energy: -176.852 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1878.075784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.075784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.486925 (E_RNA) where: Base-Base interactions energy: -1308.724 where: short stacking energy: -538.755 Base-Backbone interact. energy: -1.221 local terms energy: -570.542331 where: bonds (distance) C4'-P energy: -93.211 bonds (distance) P-C4' energy: -105.866 flat angles C4'-P-C4' energy: -123.640 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -163.197 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1783.662560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.662560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.349757 (E_RNA) where: Base-Base interactions energy: -1236.273 where: short stacking energy: -504.842 Base-Backbone interact. energy: -1.039 local terms energy: -549.038266 where: bonds (distance) C4'-P energy: -97.256 bonds (distance) P-C4' energy: -120.530 flat angles C4'-P-C4' energy: -120.394 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -145.295 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1744.875171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.875171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.775546 (E_RNA) where: Base-Base interactions energy: -1210.364 where: short stacking energy: -502.100 Base-Backbone interact. energy: -2.639 local terms energy: -536.773137 where: bonds (distance) C4'-P energy: -87.232 bonds (distance) P-C4' energy: -111.573 flat angles C4'-P-C4' energy: -116.139 flat angles P-C4'-P energy: -69.767 tors. eta vs tors. theta energy: -152.062 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1696.483741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.483741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.407739 (E_RNA) where: Base-Base interactions energy: -1192.090 where: short stacking energy: -488.623 Base-Backbone interact. energy: 1.300 local terms energy: -507.617861 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -96.591 flat angles C4'-P-C4' energy: -114.327 flat angles P-C4'-P energy: -63.463 tors. eta vs tors. theta energy: -131.478 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2292.269287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.269287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.922600 (E_RNA) where: Base-Base interactions energy: -1591.134 where: short stacking energy: -692.661 Base-Backbone interact. energy: -0.566 local terms energy: -702.221861 where: bonds (distance) C4'-P energy: -122.324 bonds (distance) P-C4' energy: -128.082 flat angles C4'-P-C4' energy: -147.629 flat angles P-C4'-P energy: -96.219 tors. eta vs tors. theta energy: -207.969 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2243.565105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.565105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.367826 (E_RNA) where: Base-Base interactions energy: -1597.148 where: short stacking energy: -660.634 Base-Backbone interact. energy: -2.482 local terms energy: -647.738199 where: bonds (distance) C4'-P energy: -111.484 bonds (distance) P-C4' energy: -116.030 flat angles C4'-P-C4' energy: -131.955 flat angles P-C4'-P energy: -98.773 tors. eta vs tors. theta energy: -189.497 Dist. restrs. and SS energy: 3.803 (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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2189.329879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.329879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.301169 (E_RNA) where: Base-Base interactions energy: -1524.795 where: short stacking energy: -658.417 Base-Backbone interact. energy: -0.254 local terms energy: -666.251490 where: bonds (distance) C4'-P energy: -120.532 bonds (distance) P-C4' energy: -108.086 flat angles C4'-P-C4' energy: -145.756 flat angles P-C4'-P energy: -88.067 tors. eta vs tors. theta energy: -203.811 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2085.648395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.648395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.738797 (E_RNA) where: Base-Base interactions energy: -1459.950 where: short stacking energy: -620.747 Base-Backbone interact. energy: -0.101 local terms energy: -628.688301 where: bonds (distance) C4'-P energy: -108.681 bonds (distance) P-C4' energy: -111.821 flat angles C4'-P-C4' energy: -132.640 flat angles P-C4'-P energy: -90.476 tors. eta vs tors. theta energy: -185.072 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2025.164789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.164789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.325222 (E_RNA) where: Base-Base interactions energy: -1408.091 where: short stacking energy: -566.236 Base-Backbone interact. energy: -1.576 local terms energy: -618.658872 where: bonds (distance) C4'-P energy: -111.045 bonds (distance) P-C4' energy: -114.332 flat angles C4'-P-C4' energy: -133.350 flat angles P-C4'-P energy: -93.610 tors. eta vs tors. theta energy: -166.323 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1921.198259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.198259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.064667 (E_RNA) where: Base-Base interactions energy: -1303.082 where: short stacking energy: -549.520 Base-Backbone interact. energy: 0.173 local terms energy: -621.155037 where: bonds (distance) C4'-P energy: -113.433 bonds (distance) P-C4' energy: -111.445 flat angles C4'-P-C4' energy: -129.761 flat angles P-C4'-P energy: -94.915 tors. eta vs tors. theta energy: -171.602 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1893.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.835643 (E_RNA) where: Base-Base interactions energy: -1286.605 where: short stacking energy: -526.046 Base-Backbone interact. energy: -2.814 local terms energy: -605.417019 where: bonds (distance) C4'-P energy: -109.413 bonds (distance) P-C4' energy: -110.907 flat angles C4'-P-C4' energy: -120.611 flat angles P-C4'-P energy: -82.996 tors. eta vs tors. theta energy: -181.489 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1794.996823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.996823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.488242 (E_RNA) where: Base-Base interactions energy: -1263.699 where: short stacking energy: -527.045 Base-Backbone interact. energy: -1.035 local terms energy: -534.754358 where: bonds (distance) C4'-P energy: -96.812 bonds (distance) P-C4' energy: -93.073 flat angles C4'-P-C4' energy: -114.352 flat angles P-C4'-P energy: -75.226 tors. eta vs tors. theta energy: -155.292 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1706.390317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.390317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.823714 (E_RNA) where: Base-Base interactions energy: -1212.149 where: short stacking energy: -509.592 Base-Backbone interact. energy: -3.835 local terms energy: -494.839809 where: bonds (distance) C4'-P energy: -91.219 bonds (distance) P-C4' energy: -90.380 flat angles C4'-P-C4' energy: -114.071 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -142.391 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1698.555061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.555061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.939871 (E_RNA) where: Base-Base interactions energy: -1185.302 where: short stacking energy: -483.928 Base-Backbone interact. energy: -1.818 local terms energy: -514.820327 where: bonds (distance) C4'-P energy: -83.195 bonds (distance) P-C4' energy: -108.027 flat angles C4'-P-C4' energy: -117.840 flat angles P-C4'-P energy: -77.715 tors. eta vs tors. theta energy: -128.044 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2294.379742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.379742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.886579 (E_RNA) where: Base-Base interactions energy: -1599.939 where: short stacking energy: -673.134 Base-Backbone interact. energy: -0.919 local terms energy: -696.029354 where: bonds (distance) C4'-P energy: -139.962 bonds (distance) P-C4' energy: -133.763 flat angles C4'-P-C4' energy: -135.729 flat angles P-C4'-P energy: -90.646 tors. eta vs tors. theta energy: -195.929 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2265.831809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.831809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.992227 (E_RNA) where: Base-Base interactions energy: -1572.357 where: short stacking energy: -659.446 Base-Backbone interact. energy: -7.881 local terms energy: -686.753981 where: bonds (distance) C4'-P energy: -122.400 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -140.678 flat angles P-C4'-P energy: -94.363 tors. eta vs tors. theta energy: -205.538 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2127.108913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.108913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.867170 (E_RNA) where: Base-Base interactions energy: -1484.091 where: short stacking energy: -630.319 Base-Backbone interact. energy: -2.381 local terms energy: -642.394837 where: bonds (distance) C4'-P energy: -112.042 bonds (distance) P-C4' energy: -128.532 flat angles C4'-P-C4' energy: -124.282 flat angles P-C4'-P energy: -89.008 tors. eta vs tors. theta energy: -188.532 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2178.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.504869 (E_RNA) where: Base-Base interactions energy: -1524.985 where: short stacking energy: -639.365 Base-Backbone interact. energy: 1.836 local terms energy: -658.355224 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -126.130 flat angles C4'-P-C4' energy: -133.092 flat angles P-C4'-P energy: -90.703 tors. eta vs tors. theta energy: -203.453 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2045.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.162789 (E_RNA) where: Base-Base interactions energy: -1412.093 where: short stacking energy: -595.627 Base-Backbone interact. energy: -4.169 local terms energy: -631.901045 where: bonds (distance) C4'-P energy: -97.731 bonds (distance) P-C4' energy: -120.579 flat angles C4'-P-C4' energy: -123.491 flat angles P-C4'-P energy: -97.409 tors. eta vs tors. theta energy: -192.691 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1943.435783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.435783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.206188 (E_RNA) where: Base-Base interactions energy: -1359.426 where: short stacking energy: -583.159 Base-Backbone interact. energy: -1.482 local terms energy: -586.297739 where: bonds (distance) C4'-P energy: -107.708 bonds (distance) P-C4' energy: -101.165 flat angles C4'-P-C4' energy: -132.011 flat angles P-C4'-P energy: -82.004 tors. eta vs tors. theta energy: -163.409 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1855.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.670935 (E_RNA) where: Base-Base interactions energy: -1280.202 where: short stacking energy: -542.011 Base-Backbone interact. energy: -2.027 local terms energy: -575.441301 where: bonds (distance) C4'-P energy: -91.353 bonds (distance) P-C4' energy: -103.804 flat angles C4'-P-C4' energy: -135.292 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -160.621 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1765.366498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.366498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.412471 (E_RNA) where: Base-Base interactions energy: -1218.506 where: short stacking energy: -510.985 Base-Backbone interact. energy: 2.011 local terms energy: -551.917509 where: bonds (distance) C4'-P energy: -96.681 bonds (distance) P-C4' energy: -105.690 flat angles C4'-P-C4' energy: -114.731 flat angles P-C4'-P energy: -82.930 tors. eta vs tors. theta energy: -151.886 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1731.620511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.620511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.973474 (E_RNA) where: Base-Base interactions energy: -1197.574 where: short stacking energy: -501.348 Base-Backbone interact. energy: -2.431 local terms energy: -534.968530 where: bonds (distance) C4'-P energy: -119.965 bonds (distance) P-C4' energy: -105.064 flat angles C4'-P-C4' energy: -106.589 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -138.408 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1653.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.247730 (E_RNA) where: Base-Base interactions energy: -1107.671 where: short stacking energy: -461.990 Base-Backbone interact. energy: -3.482 local terms energy: -551.094567 where: bonds (distance) C4'-P energy: -105.127 bonds (distance) P-C4' energy: -110.291 flat angles C4'-P-C4' energy: -106.760 flat angles P-C4'-P energy: -82.459 tors. eta vs tors. theta energy: -146.458 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2292.044058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.044058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.522300 (E_RNA) where: Base-Base interactions energy: -1572.105 where: short stacking energy: -662.850 Base-Backbone interact. energy: -4.532 local terms energy: -716.885039 where: bonds (distance) C4'-P energy: -135.941 bonds (distance) P-C4' energy: -132.317 flat angles C4'-P-C4' energy: -138.558 flat angles P-C4'-P energy: -107.501 tors. eta vs tors. theta energy: -202.569 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: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2261.226428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.226428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.503228 (E_RNA) where: Base-Base interactions energy: -1566.342 where: short stacking energy: -646.615 Base-Backbone interact. energy: -4.209 local terms energy: -693.952582 where: bonds (distance) C4'-P energy: -124.729 bonds (distance) P-C4' energy: -124.352 flat angles C4'-P-C4' energy: -145.399 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -193.898 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2121.601939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.601939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.372379 (E_RNA) where: Base-Base interactions energy: -1464.747 where: short stacking energy: -638.482 Base-Backbone interact. energy: -1.553 local terms energy: -657.072490 where: bonds (distance) C4'-P energy: -109.708 bonds (distance) P-C4' energy: -120.863 flat angles C4'-P-C4' energy: -146.276 flat angles P-C4'-P energy: -94.339 tors. eta vs tors. theta energy: -185.887 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2144.427886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.427886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.667286 (E_RNA) where: Base-Base interactions energy: -1497.505 where: short stacking energy: -635.584 Base-Backbone interact. energy: 3.334 local terms energy: -653.496392 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -118.101 flat angles C4'-P-C4' energy: -125.969 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -195.640 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1999.945721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.945721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.511147 (E_RNA) where: Base-Base interactions energy: -1380.555 where: short stacking energy: -578.463 Base-Backbone interact. energy: 0.530 local terms energy: -622.485581 where: bonds (distance) C4'-P energy: -113.131 bonds (distance) P-C4' energy: -125.476 flat angles C4'-P-C4' energy: -128.116 flat angles P-C4'-P energy: -95.155 tors. eta vs tors. theta energy: -160.607 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1940.262373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.262373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.466087 (E_RNA) where: Base-Base interactions energy: -1337.746 where: short stacking energy: -568.234 Base-Backbone interact. energy: -2.934 local terms energy: -601.785726 where: bonds (distance) C4'-P energy: -120.891 bonds (distance) P-C4' energy: -102.923 flat angles C4'-P-C4' energy: -130.800 flat angles P-C4'-P energy: -73.128 tors. eta vs tors. theta energy: -174.043 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1822.883096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.883096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.198335 (E_RNA) where: Base-Base interactions energy: -1251.166 where: short stacking energy: -530.181 Base-Backbone interact. energy: 2.382 local terms energy: -580.414543 where: bonds (distance) C4'-P energy: -91.321 bonds (distance) P-C4' energy: -118.303 flat angles C4'-P-C4' energy: -131.193 flat angles P-C4'-P energy: -85.731 tors. eta vs tors. theta energy: -153.868 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1777.807584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.807584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.661626 (E_RNA) where: Base-Base interactions energy: -1257.120 where: short stacking energy: -551.347 Base-Backbone interact. energy: -0.272 local terms energy: -524.269041 where: bonds (distance) C4'-P energy: -87.013 bonds (distance) P-C4' energy: -90.628 flat angles C4'-P-C4' energy: -119.376 flat angles P-C4'-P energy: -75.823 tors. eta vs tors. theta energy: -151.429 Dist. restrs. and SS energy: 3.854 (S_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: 335 Temperature: 1.300000 Total energy: -1714.394458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.394458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.774432 (E_RNA) where: Base-Base interactions energy: -1206.372 where: short stacking energy: -468.779 Base-Backbone interact. energy: 3.135 local terms energy: -517.537610 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -91.062 flat angles C4'-P-C4' energy: -126.619 flat angles P-C4'-P energy: -74.479 tors. eta vs tors. theta energy: -142.743 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1665.013016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.013016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.880479 (E_RNA) where: Base-Base interactions energy: -1143.426 where: short stacking energy: -480.375 Base-Backbone interact. energy: -1.132 local terms energy: -527.322038 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -124.463 flat angles C4'-P-C4' energy: -113.983 flat angles P-C4'-P energy: -69.601 tors. eta vs tors. theta energy: -134.809 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2292.349771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.959964 (E_RNA) where: Base-Base interactions energy: -1586.746 where: short stacking energy: -674.957 Base-Backbone interact. energy: 3.174 local terms energy: -710.388391 where: bonds (distance) C4'-P energy: -125.669 bonds (distance) P-C4' energy: -126.938 flat angles C4'-P-C4' energy: -139.739 flat angles P-C4'-P energy: -109.778 tors. eta vs tors. theta energy: -208.264 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2216.608432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.608432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.523702 (E_RNA) where: Base-Base interactions energy: -1535.619 where: short stacking energy: -622.000 Base-Backbone interact. energy: -1.540 local terms energy: -681.364935 where: bonds (distance) C4'-P energy: -124.347 bonds (distance) P-C4' energy: -123.913 flat angles C4'-P-C4' energy: -148.144 flat angles P-C4'-P energy: -99.101 tors. eta vs tors. theta energy: -185.860 Dist. restrs. and SS energy: 1.915 (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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2117.610192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.826861 (E_RNA) where: Base-Base interactions energy: -1458.374 where: short stacking energy: -620.491 Base-Backbone interact. energy: -2.589 local terms energy: -657.863263 where: bonds (distance) C4'-P energy: -115.073 bonds (distance) P-C4' energy: -120.702 flat angles C4'-P-C4' energy: -140.938 flat angles P-C4'-P energy: -95.302 tors. eta vs tors. theta energy: -185.847 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2146.581623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.581623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.881669 (E_RNA) where: Base-Base interactions energy: -1519.811 where: short stacking energy: -649.900 Base-Backbone interact. energy: -1.003 local terms energy: -628.068476 where: bonds (distance) C4'-P energy: -122.981 bonds (distance) P-C4' energy: -112.510 flat angles C4'-P-C4' energy: -122.508 flat angles P-C4'-P energy: -87.558 tors. eta vs tors. theta energy: -182.512 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1991.904019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.904019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.314742 (E_RNA) where: Base-Base interactions energy: -1377.746 where: short stacking energy: -610.103 Base-Backbone interact. energy: -3.159 local terms energy: -614.409151 where: bonds (distance) C4'-P energy: -107.017 bonds (distance) P-C4' energy: -108.525 flat angles C4'-P-C4' energy: -144.415 flat angles P-C4'-P energy: -80.199 tors. eta vs tors. theta energy: -174.253 Dist. restrs. and SS energy: 3.411 (S_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: 336 Temperature: 1.150000 Total energy: -1984.376586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.376586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.368001 (E_RNA) where: Base-Base interactions energy: -1360.198 where: short stacking energy: -574.462 Base-Backbone interact. energy: -1.515 local terms energy: -625.655273 where: bonds (distance) C4'-P energy: -114.734 bonds (distance) P-C4' energy: -115.972 flat angles C4'-P-C4' energy: -146.569 flat angles P-C4'-P energy: -79.681 tors. eta vs tors. theta energy: -168.700 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1835.321022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.321022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.183597 (E_RNA) where: Base-Base interactions energy: -1267.217 where: short stacking energy: -516.372 Base-Backbone interact. energy: -1.657 local terms energy: -568.309892 where: bonds (distance) C4'-P energy: -112.941 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -118.711 flat angles P-C4'-P energy: -77.612 tors. eta vs tors. theta energy: -150.269 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1793.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.030444 (E_RNA) where: Base-Base interactions energy: -1239.216 where: short stacking energy: -533.308 Base-Backbone interact. energy: -2.524 local terms energy: -553.291185 where: bonds (distance) C4'-P energy: -104.244 bonds (distance) P-C4' energy: -106.477 flat angles C4'-P-C4' energy: -114.650 flat angles P-C4'-P energy: -80.646 tors. eta vs tors. theta energy: -147.274 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1757.825461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.825461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.880919 (E_RNA) where: Base-Base interactions energy: -1229.880 where: short stacking energy: -514.166 Base-Backbone interact. energy: 0.140 local terms energy: -531.141266 where: bonds (distance) C4'-P energy: -95.706 bonds (distance) P-C4' energy: -107.506 flat angles C4'-P-C4' energy: -113.254 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: -146.464 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1634.367017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.367017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.347178 (E_RNA) where: Base-Base interactions energy: -1142.105 where: short stacking energy: -485.573 Base-Backbone interact. energy: 2.069 local terms energy: -499.311651 where: bonds (distance) C4'-P energy: -103.564 bonds (distance) P-C4' energy: -72.268 flat angles C4'-P-C4' energy: -116.479 flat angles P-C4'-P energy: -66.622 tors. eta vs tors. theta energy: -140.379 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2308.559537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.559537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.545517 (E_RNA) where: Base-Base interactions energy: -1631.837 where: short stacking energy: -697.495 Base-Backbone interact. energy: 0.888 local terms energy: -679.596195 where: bonds (distance) C4'-P energy: -124.605 bonds (distance) P-C4' energy: -112.549 flat angles C4'-P-C4' energy: -141.107 flat angles P-C4'-P energy: -96.939 tors. eta vs tors. theta energy: -204.395 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2263.068935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.068935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.963246 (E_RNA) where: Base-Base interactions energy: -1582.356 where: short stacking energy: -646.817 Base-Backbone interact. energy: -3.771 local terms energy: -678.835741 where: bonds (distance) C4'-P energy: -126.701 bonds (distance) P-C4' energy: -120.115 flat angles C4'-P-C4' energy: -143.098 flat angles P-C4'-P energy: -91.514 tors. eta vs tors. theta energy: -197.408 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2122.614371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.614371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.535051 (E_RNA) where: Base-Base interactions energy: -1453.786 where: short stacking energy: -636.159 Base-Backbone interact. energy: 2.128 local terms energy: -673.877356 where: bonds (distance) C4'-P energy: -140.991 bonds (distance) P-C4' energy: -115.925 flat angles C4'-P-C4' energy: -145.120 flat angles P-C4'-P energy: -82.310 tors. eta vs tors. theta energy: -189.531 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2157.805325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.805325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.910385 (E_RNA) where: Base-Base interactions energy: -1506.491 where: short stacking energy: -628.437 Base-Backbone interact. energy: -1.634 local terms energy: -651.785203 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -123.242 flat angles C4'-P-C4' energy: -122.213 flat angles P-C4'-P energy: -96.165 tors. eta vs tors. theta energy: -186.665 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2002.805814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.805814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.130782 (E_RNA) where: Base-Base interactions energy: -1367.104 where: short stacking energy: -584.313 Base-Backbone interact. energy: -2.900 local terms energy: -635.126985 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -114.962 flat angles C4'-P-C4' energy: -127.866 flat angles P-C4'-P energy: -85.486 tors. eta vs tors. theta energy: -180.449 Dist. restrs. and SS energy: 2.325 (S_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: 337 Temperature: 1.150000 Total energy: -1948.693113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.693113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.377621 (E_RNA) where: Base-Base interactions energy: -1334.429 where: short stacking energy: -597.449 Base-Backbone interact. energy: 2.946 local terms energy: -620.893877 where: bonds (distance) C4'-P energy: -99.870 bonds (distance) P-C4' energy: -115.142 flat angles C4'-P-C4' energy: -133.094 flat angles P-C4'-P energy: -86.740 tors. eta vs tors. theta energy: -186.049 Dist. restrs. and SS energy: 3.685 (S_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: -1868.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.766290 (E_RNA) where: Base-Base interactions energy: -1303.373 where: short stacking energy: -548.631 Base-Backbone interact. energy: 0.595 local terms energy: -567.988814 where: bonds (distance) C4'-P energy: -91.679 bonds (distance) P-C4' energy: -110.063 flat angles C4'-P-C4' energy: -128.318 flat angles P-C4'-P energy: -86.767 tors. eta vs tors. theta energy: -151.161 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1796.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.811188 (E_RNA) where: Base-Base interactions energy: -1244.179 where: short stacking energy: -542.513 Base-Backbone interact. energy: -1.650 local terms energy: -552.982490 where: bonds (distance) C4'-P energy: -91.232 bonds (distance) P-C4' energy: -110.092 flat angles C4'-P-C4' energy: -123.206 flat angles P-C4'-P energy: -72.595 tors. eta vs tors. theta energy: -155.858 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1702.132571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.132571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.603856 (E_RNA) where: Base-Base interactions energy: -1204.132 where: short stacking energy: -504.828 Base-Backbone interact. energy: -1.126 local terms energy: -501.345407 where: bonds (distance) C4'-P energy: -94.532 bonds (distance) P-C4' energy: -84.999 flat angles C4'-P-C4' energy: -103.423 flat angles P-C4'-P energy: -73.579 tors. eta vs tors. theta energy: -144.813 Dist. restrs. and SS energy: 4.471 (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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1716.224045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.224045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.879033 (E_RNA) where: Base-Base interactions energy: -1208.043 where: short stacking energy: -490.696 Base-Backbone interact. energy: -0.120 local terms energy: -511.716356 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -92.675 flat angles C4'-P-C4' energy: -109.181 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -143.283 Dist. restrs. and SS energy: 3.655 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2307.109465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.109465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.042427 (E_RNA) where: Base-Base interactions energy: -1611.110 where: short stacking energy: -680.415 Base-Backbone interact. energy: -3.848 local terms energy: -694.084953 where: bonds (distance) C4'-P energy: -126.762 bonds (distance) P-C4' energy: -123.047 flat angles C4'-P-C4' energy: -144.292 flat angles P-C4'-P energy: -101.754 tors. eta vs tors. theta energy: -198.231 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2262.625916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.625916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.888774 (E_RNA) where: Base-Base interactions energy: -1549.895 where: short stacking energy: -650.138 Base-Backbone interact. energy: -4.599 local terms energy: -711.394337 where: bonds (distance) C4'-P energy: -135.738 bonds (distance) P-C4' energy: -130.345 flat angles C4'-P-C4' energy: -146.178 flat angles P-C4'-P energy: -104.283 tors. eta vs tors. theta energy: -194.850 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2140.446553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.361855 (E_RNA) where: Base-Base interactions energy: -1475.655 where: short stacking energy: -622.710 Base-Backbone interact. energy: -1.038 local terms energy: -665.669655 where: bonds (distance) C4'-P energy: -124.695 bonds (distance) P-C4' energy: -119.079 flat angles C4'-P-C4' energy: -136.034 flat angles P-C4'-P energy: -94.954 tors. eta vs tors. theta energy: -190.908 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2144.506674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.038646 (E_RNA) where: Base-Base interactions energy: -1493.109 where: short stacking energy: -623.386 Base-Backbone interact. energy: -3.793 local terms energy: -649.135998 where: bonds (distance) C4'-P energy: -107.313 bonds (distance) P-C4' energy: -112.947 flat angles C4'-P-C4' energy: -139.387 flat angles P-C4'-P energy: -99.459 tors. eta vs tors. theta energy: -190.031 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2028.361814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.361814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.171751 (E_RNA) where: Base-Base interactions energy: -1405.257 where: short stacking energy: -586.009 Base-Backbone interact. energy: -3.170 local terms energy: -622.744835 where: bonds (distance) C4'-P energy: -107.390 bonds (distance) P-C4' energy: -104.364 flat angles C4'-P-C4' energy: -144.993 flat angles P-C4'-P energy: -83.335 tors. eta vs tors. theta energy: -182.664 Dist. restrs. and SS energy: 2.810 (S_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: 338 Temperature: 1.150000 Total energy: -1944.557013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.557013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.238588 (E_RNA) where: Base-Base interactions energy: -1348.308 where: short stacking energy: -575.315 Base-Backbone interact. energy: 8.859 local terms energy: -607.789127 where: bonds (distance) C4'-P energy: -115.912 bonds (distance) P-C4' energy: -105.698 flat angles C4'-P-C4' energy: -131.323 flat angles P-C4'-P energy: -88.370 tors. eta vs tors. theta energy: -166.487 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1828.593398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.593398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.879143 (E_RNA) where: Base-Base interactions energy: -1249.202 where: short stacking energy: -516.244 Base-Backbone interact. energy: -0.938 local terms energy: -580.739077 where: bonds (distance) C4'-P energy: -97.233 bonds (distance) P-C4' energy: -119.801 flat angles C4'-P-C4' energy: -123.846 flat angles P-C4'-P energy: -89.981 tors. eta vs tors. theta energy: -149.878 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1791.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.897455 (E_RNA) where: Base-Base interactions energy: -1255.855 where: short stacking energy: -523.563 Base-Backbone interact. energy: -3.011 local terms energy: -534.031910 where: bonds (distance) C4'-P energy: -92.149 bonds (distance) P-C4' energy: -92.138 flat angles C4'-P-C4' energy: -123.801 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -158.549 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1717.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.875282 (E_RNA) where: Base-Base interactions energy: -1191.810 where: short stacking energy: -508.870 Base-Backbone interact. energy: 1.313 local terms energy: -531.378506 where: bonds (distance) C4'-P energy: -105.215 bonds (distance) P-C4' energy: -89.158 flat angles C4'-P-C4' energy: -125.434 flat angles P-C4'-P energy: -69.520 tors. eta vs tors. theta energy: -142.053 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1661.920176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.920176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.739341 (E_RNA) where: Base-Base interactions energy: -1148.953 where: short stacking energy: -461.398 Base-Backbone interact. energy: -3.906 local terms energy: -511.880430 where: bonds (distance) C4'-P energy: -96.281 bonds (distance) P-C4' energy: -113.708 flat angles C4'-P-C4' energy: -103.356 flat angles P-C4'-P energy: -79.199 tors. eta vs tors. theta energy: -119.336 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2278.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.181284 (E_RNA) where: Base-Base interactions energy: -1585.327 where: short stacking energy: -684.122 Base-Backbone interact. energy: -1.535 local terms energy: -694.319420 where: bonds (distance) C4'-P energy: -131.499 bonds (distance) P-C4' energy: -116.793 flat angles C4'-P-C4' energy: -144.486 flat angles P-C4'-P energy: -101.145 tors. eta vs tors. theta energy: -200.396 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: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2229.821946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.821946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.402722 (E_RNA) where: Base-Base interactions energy: -1560.841 where: short stacking energy: -640.389 Base-Backbone interact. energy: 1.234 local terms energy: -672.794749 where: bonds (distance) C4'-P energy: -124.134 bonds (distance) P-C4' energy: -116.608 flat angles C4'-P-C4' energy: -141.418 flat angles P-C4'-P energy: -101.595 tors. eta vs tors. theta energy: -189.040 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2103.704870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.704870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.114839 (E_RNA) where: Base-Base interactions energy: -1471.594 where: short stacking energy: -619.286 Base-Backbone interact. energy: -1.586 local terms energy: -630.934346 where: bonds (distance) C4'-P energy: -106.067 bonds (distance) P-C4' energy: -108.154 flat angles C4'-P-C4' energy: -130.824 flat angles P-C4'-P energy: -96.655 tors. eta vs tors. theta energy: -189.234 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2119.930751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.930751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.164211 (E_RNA) where: Base-Base interactions energy: -1494.113 where: short stacking energy: -623.910 Base-Backbone interact. energy: -2.987 local terms energy: -624.064197 where: bonds (distance) C4'-P energy: -114.054 bonds (distance) P-C4' energy: -118.672 flat angles C4'-P-C4' energy: -132.077 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -184.134 Dist. restrs. and SS energy: 1.233 (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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2043.231582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.231582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.588214 (E_RNA) where: Base-Base interactions energy: -1436.885 where: short stacking energy: -596.334 Base-Backbone interact. energy: -1.184 local terms energy: -606.519421 where: bonds (distance) C4'-P energy: -96.352 bonds (distance) P-C4' energy: -108.812 flat angles C4'-P-C4' energy: -123.778 flat angles P-C4'-P energy: -85.736 tors. eta vs tors. theta energy: -191.842 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1890.979530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.979530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.765869 (E_RNA) where: Base-Base interactions energy: -1303.146 where: short stacking energy: -540.943 Base-Backbone interact. energy: -1.493 local terms energy: -588.126833 where: bonds (distance) C4'-P energy: -108.099 bonds (distance) P-C4' energy: -107.720 flat angles C4'-P-C4' energy: -124.416 flat angles P-C4'-P energy: -89.407 tors. eta vs tors. theta energy: -158.485 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1893.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.655494 (E_RNA) where: Base-Base interactions energy: -1297.766 where: short stacking energy: -551.219 Base-Backbone interact. energy: -2.250 local terms energy: -594.639381 where: bonds (distance) C4'-P energy: -108.186 bonds (distance) P-C4' energy: -111.798 flat angles C4'-P-C4' energy: -132.898 flat angles P-C4'-P energy: -80.837 tors. eta vs tors. theta energy: -160.920 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1848.506681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.506681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.207337 (E_RNA) where: Base-Base interactions energy: -1258.232 where: short stacking energy: -520.362 Base-Backbone interact. energy: -3.937 local terms energy: -590.038294 where: bonds (distance) C4'-P energy: -116.085 bonds (distance) P-C4' energy: -105.945 flat angles C4'-P-C4' energy: -128.920 flat angles P-C4'-P energy: -76.560 tors. eta vs tors. theta energy: -162.528 Dist. restrs. and SS energy: 3.701 (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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1726.586403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.586403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.263367 (E_RNA) where: Base-Base interactions energy: -1198.201 where: short stacking energy: -499.987 Base-Backbone interact. energy: -0.085 local terms energy: -530.976989 where: bonds (distance) C4'-P energy: -97.916 bonds (distance) P-C4' energy: -95.239 flat angles C4'-P-C4' energy: -119.597 flat angles P-C4'-P energy: -81.969 tors. eta vs tors. theta energy: -136.256 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1669.058327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.058327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.510807 (E_RNA) where: Base-Base interactions energy: -1158.727 where: short stacking energy: -491.418 Base-Backbone interact. energy: -2.294 local terms energy: -510.490400 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -107.370 flat angles C4'-P-C4' energy: -105.449 flat angles P-C4'-P energy: -76.184 tors. eta vs tors. theta energy: -148.138 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2282.902031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.902031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.095156 (E_RNA) where: Base-Base interactions energy: -1606.006 where: short stacking energy: -679.110 Base-Backbone interact. energy: -4.723 local terms energy: -673.365625 where: bonds (distance) C4'-P energy: -111.890 bonds (distance) P-C4' energy: -114.839 flat angles C4'-P-C4' energy: -138.825 flat angles P-C4'-P energy: -107.994 tors. eta vs tors. theta energy: -199.817 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2242.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.662129 (E_RNA) where: Base-Base interactions energy: -1565.541 where: short stacking energy: -653.924 Base-Backbone interact. energy: -2.919 local terms energy: -675.202387 where: bonds (distance) C4'-P energy: -113.128 bonds (distance) P-C4' energy: -122.406 flat angles C4'-P-C4' energy: -137.644 flat angles P-C4'-P energy: -98.092 tors. eta vs tors. theta energy: -203.931 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2193.949871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.949871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.472784 (E_RNA) where: Base-Base interactions energy: -1555.943 where: short stacking energy: -660.464 Base-Backbone interact. energy: -2.107 local terms energy: -637.422631 where: bonds (distance) C4'-P energy: -106.246 bonds (distance) P-C4' energy: -117.958 flat angles C4'-P-C4' energy: -131.707 flat angles P-C4'-P energy: -87.696 tors. eta vs tors. theta energy: -193.815 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: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2077.852935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.852935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.175518 (E_RNA) where: Base-Base interactions energy: -1419.005 where: short stacking energy: -604.726 Base-Backbone interact. energy: -0.649 local terms energy: -660.522390 where: bonds (distance) C4'-P energy: -116.929 bonds (distance) P-C4' energy: -133.934 flat angles C4'-P-C4' energy: -144.275 flat angles P-C4'-P energy: -90.151 tors. eta vs tors. theta energy: -175.232 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2044.598874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.598874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.942815 (E_RNA) where: Base-Base interactions energy: -1407.822 where: short stacking energy: -600.368 Base-Backbone interact. energy: -3.583 local terms energy: -636.537809 where: bonds (distance) C4'-P energy: -111.293 bonds (distance) P-C4' energy: -116.061 flat angles C4'-P-C4' energy: -134.269 flat angles P-C4'-P energy: -78.892 tors. eta vs tors. theta energy: -196.023 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1858.291872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.291872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.881261 (E_RNA) where: Base-Base interactions energy: -1281.197 where: short stacking energy: -548.598 Base-Backbone interact. energy: -0.638 local terms energy: -578.045727 where: bonds (distance) C4'-P energy: -109.376 bonds (distance) P-C4' energy: -114.207 flat angles C4'-P-C4' energy: -130.334 flat angles P-C4'-P energy: -86.440 tors. eta vs tors. theta energy: -137.689 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1834.854463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.854463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.469450 (E_RNA) where: Base-Base interactions energy: -1275.294 where: short stacking energy: -557.908 Base-Backbone interact. energy: -3.212 local terms energy: -559.963681 where: bonds (distance) C4'-P energy: -88.784 bonds (distance) P-C4' energy: -116.708 flat angles C4'-P-C4' energy: -131.700 flat angles P-C4'-P energy: -76.169 tors. eta vs tors. theta energy: -146.604 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1884.226968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.655881 (E_RNA) where: Base-Base interactions energy: -1273.456 where: short stacking energy: -525.602 Base-Backbone interact. energy: -2.479 local terms energy: -609.720810 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -109.611 flat angles C4'-P-C4' energy: -126.227 flat angles P-C4'-P energy: -96.729 tors. eta vs tors. theta energy: -167.236 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1734.314732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.314732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.890837 (E_RNA) where: Base-Base interactions energy: -1164.977 where: short stacking energy: -474.829 Base-Backbone interact. energy: -1.501 local terms energy: -572.413027 where: bonds (distance) C4'-P energy: -110.661 bonds (distance) P-C4' energy: -98.812 flat angles C4'-P-C4' energy: -130.507 flat angles P-C4'-P energy: -83.280 tors. eta vs tors. theta energy: -149.153 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1664.992544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.992544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.207188 (E_RNA) where: Base-Base interactions energy: -1132.255 where: short stacking energy: -471.361 Base-Backbone interact. energy: 0.897 local terms energy: -537.848951 where: bonds (distance) C4'-P energy: -119.005 bonds (distance) P-C4' energy: -95.179 flat angles C4'-P-C4' energy: -116.629 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -144.213 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2297.092854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.092854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.420014 (E_RNA) where: Base-Base interactions energy: -1624.416 where: short stacking energy: -697.466 Base-Backbone interact. energy: -4.365 local terms energy: -669.638678 where: bonds (distance) C4'-P energy: -121.781 bonds (distance) P-C4' energy: -112.156 flat angles C4'-P-C4' energy: -137.010 flat angles P-C4'-P energy: -98.320 tors. eta vs tors. theta energy: -200.372 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2262.202689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.202689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.288115 (E_RNA) where: Base-Base interactions energy: -1578.720 where: short stacking energy: -671.438 Base-Backbone interact. energy: 0.621 local terms energy: -687.188450 where: bonds (distance) C4'-P energy: -128.777 bonds (distance) P-C4' energy: -120.281 flat angles C4'-P-C4' energy: -135.933 flat angles P-C4'-P energy: -99.744 tors. eta vs tors. theta energy: -202.453 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2188.956959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.956959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.350130 (E_RNA) where: Base-Base interactions energy: -1505.373 where: short stacking energy: -623.698 Base-Backbone interact. energy: -1.036 local terms energy: -685.941016 where: bonds (distance) C4'-P energy: -111.925 bonds (distance) P-C4' energy: -134.821 flat angles C4'-P-C4' energy: -153.206 flat angles P-C4'-P energy: -94.622 tors. eta vs tors. theta energy: -191.367 Dist. restrs. and SS energy: 3.393 (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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2132.701414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.701414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.017947 (E_RNA) where: Base-Base interactions energy: -1471.353 where: short stacking energy: -628.568 Base-Backbone interact. energy: -0.237 local terms energy: -663.428482 where: bonds (distance) C4'-P energy: -110.985 bonds (distance) P-C4' energy: -123.912 flat angles C4'-P-C4' energy: -132.864 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -197.113 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: 341 Temperature: 1.100000 Total energy: -2061.739898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.739898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.528199 (E_RNA) where: Base-Base interactions energy: -1420.719 where: short stacking energy: -603.271 Base-Backbone interact. energy: -1.911 local terms energy: -639.898010 where: bonds (distance) C4'-P energy: -124.516 bonds (distance) P-C4' energy: -114.709 flat angles C4'-P-C4' energy: -125.835 flat angles P-C4'-P energy: -91.293 tors. eta vs tors. theta energy: -183.544 Dist. restrs. and SS energy: 0.788 (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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1871.530250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.530250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.305851 (E_RNA) where: Base-Base interactions energy: -1294.924 where: short stacking energy: -539.937 Base-Backbone interact. energy: -1.094 local terms energy: -578.287272 where: bonds (distance) C4'-P energy: -102.920 bonds (distance) P-C4' energy: -104.024 flat angles C4'-P-C4' energy: -127.471 flat angles P-C4'-P energy: -91.205 tors. eta vs tors. theta energy: -152.668 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1828.901439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.102707 (E_RNA) where: Base-Base interactions energy: -1274.297 where: short stacking energy: -530.041 Base-Backbone interact. energy: 1.082 local terms energy: -557.887591 where: bonds (distance) C4'-P energy: -103.584 bonds (distance) P-C4' energy: -114.970 flat angles C4'-P-C4' energy: -113.379 flat angles P-C4'-P energy: -80.159 tors. eta vs tors. theta energy: -145.795 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1841.809864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.809864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.497805 (E_RNA) where: Base-Base interactions energy: -1308.924 where: short stacking energy: -550.763 Base-Backbone interact. energy: -2.768 local terms energy: -532.805545 where: bonds (distance) C4'-P energy: -98.620 bonds (distance) P-C4' energy: -87.868 flat angles C4'-P-C4' energy: -139.783 flat angles P-C4'-P energy: -65.469 tors. eta vs tors. theta energy: -141.066 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1722.783047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.783047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.450948 (E_RNA) where: Base-Base interactions energy: -1191.945 where: short stacking energy: -481.904 Base-Backbone interact. energy: -3.559 local terms energy: -529.947480 where: bonds (distance) C4'-P energy: -101.891 bonds (distance) P-C4' energy: -97.764 flat angles C4'-P-C4' energy: -113.851 flat angles P-C4'-P energy: -84.580 tors. eta vs tors. theta energy: -131.861 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1692.150071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.150071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.881947 (E_RNA) where: Base-Base interactions energy: -1155.791 where: short stacking energy: -482.479 Base-Backbone interact. energy: -2.096 local terms energy: -537.995295 where: bonds (distance) C4'-P energy: -106.890 bonds (distance) P-C4' energy: -94.738 flat angles C4'-P-C4' energy: -102.586 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -149.395 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2294.455306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.455306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.963451 (E_RNA) where: Base-Base interactions energy: -1601.306 where: short stacking energy: -668.614 Base-Backbone interact. energy: -2.324 local terms energy: -692.332905 where: bonds (distance) C4'-P energy: -121.973 bonds (distance) P-C4' energy: -132.744 flat angles C4'-P-C4' energy: -146.983 flat angles P-C4'-P energy: -99.473 tors. eta vs tors. theta energy: -191.160 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2253.637146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.637146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.816668 (E_RNA) where: Base-Base interactions energy: -1566.299 where: short stacking energy: -674.412 Base-Backbone interact. energy: -0.656 local terms energy: -688.862303 where: bonds (distance) C4'-P energy: -112.904 bonds (distance) P-C4' energy: -123.258 flat angles C4'-P-C4' energy: -146.351 flat angles P-C4'-P energy: -109.367 tors. eta vs tors. theta energy: -196.982 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2209.662890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.662890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.361266 (E_RNA) where: Base-Base interactions energy: -1545.130 where: short stacking energy: -645.351 Base-Backbone interact. energy: 3.794 local terms energy: -670.025768 where: bonds (distance) C4'-P energy: -116.408 bonds (distance) P-C4' energy: -112.426 flat angles C4'-P-C4' energy: -156.473 flat angles P-C4'-P energy: -89.692 tors. eta vs tors. theta energy: -195.027 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2124.226302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.226302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.403320 (E_RNA) where: Base-Base interactions energy: -1473.616 where: short stacking energy: -609.486 Base-Backbone interact. energy: -2.201 local terms energy: -649.586218 where: bonds (distance) C4'-P energy: -135.073 bonds (distance) P-C4' energy: -102.395 flat angles C4'-P-C4' energy: -127.444 flat angles P-C4'-P energy: -98.924 tors. eta vs tors. theta energy: -185.750 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: 342 Temperature: 1.100000 Total energy: -2008.814289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.814289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.188866 (E_RNA) where: Base-Base interactions energy: -1406.054 where: short stacking energy: -588.775 Base-Backbone interact. energy: -1.908 local terms energy: -603.226715 where: bonds (distance) C4'-P energy: -104.368 bonds (distance) P-C4' energy: -113.819 flat angles C4'-P-C4' energy: -124.452 flat angles P-C4'-P energy: -87.175 tors. eta vs tors. theta energy: -173.413 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1900.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.960625 (E_RNA) where: Base-Base interactions energy: -1322.834 where: short stacking energy: -557.717 Base-Backbone interact. energy: 0.370 local terms energy: -580.496746 where: bonds (distance) C4'-P energy: -111.100 bonds (distance) P-C4' energy: -108.154 flat angles C4'-P-C4' energy: -127.425 flat angles P-C4'-P energy: -77.950 tors. eta vs tors. theta energy: -155.868 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1892.238238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.238238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.396345 (E_RNA) where: Base-Base interactions energy: -1302.562 where: short stacking energy: -541.370 Base-Backbone interact. energy: 1.591 local terms energy: -593.424969 where: bonds (distance) C4'-P energy: -115.389 bonds (distance) P-C4' energy: -105.270 flat angles C4'-P-C4' energy: -130.722 flat angles P-C4'-P energy: -84.078 tors. eta vs tors. theta energy: -157.966 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1794.509858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.509858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.928123 (E_RNA) where: Base-Base interactions energy: -1229.389 where: short stacking energy: -506.283 Base-Backbone interact. energy: 4.476 local terms energy: -572.015534 where: bonds (distance) C4'-P energy: -111.460 bonds (distance) P-C4' energy: -108.742 flat angles C4'-P-C4' energy: -114.416 flat angles P-C4'-P energy: -83.610 tors. eta vs tors. theta energy: -153.789 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1731.232049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.257622 (E_RNA) where: Base-Base interactions energy: -1242.480 where: short stacking energy: -495.732 Base-Backbone interact. energy: 0.076 local terms energy: -492.854298 where: bonds (distance) C4'-P energy: -103.545 bonds (distance) P-C4' energy: -97.592 flat angles C4'-P-C4' energy: -100.443 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -135.863 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1723.381491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.381491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.881847 (E_RNA) where: Base-Base interactions energy: -1200.828 where: short stacking energy: -491.302 Base-Backbone interact. energy: -0.809 local terms energy: -525.244573 where: bonds (distance) C4'-P energy: -96.920 bonds (distance) P-C4' energy: -104.296 flat angles C4'-P-C4' energy: -111.517 flat angles P-C4'-P energy: -73.360 tors. eta vs tors. theta energy: -139.152 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2296.785516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.785516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.653047 (E_RNA) where: Base-Base interactions energy: -1581.987 where: short stacking energy: -674.349 Base-Backbone interact. energy: -2.688 local terms energy: -712.977624 where: bonds (distance) C4'-P energy: -135.742 bonds (distance) P-C4' energy: -137.940 flat angles C4'-P-C4' energy: -149.007 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -192.725 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: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2269.564166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.564166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.969710 (E_RNA) where: Base-Base interactions energy: -1595.244 where: short stacking energy: -665.042 Base-Backbone interact. energy: -1.487 local terms energy: -674.238111 where: bonds (distance) C4'-P energy: -114.505 bonds (distance) P-C4' energy: -119.611 flat angles C4'-P-C4' energy: -143.517 flat angles P-C4'-P energy: -98.297 tors. eta vs tors. theta energy: -198.309 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: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2213.876324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.876324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.524329 (E_RNA) where: Base-Base interactions energy: -1519.809 where: short stacking energy: -632.069 Base-Backbone interact. energy: -2.058 local terms energy: -695.657865 where: bonds (distance) C4'-P energy: -136.745 bonds (distance) P-C4' energy: -126.395 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -103.779 tors. eta vs tors. theta energy: -191.770 Dist. restrs. and SS energy: 3.648 (S_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: 343 Temperature: 1.050000 Total energy: -2089.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.432222 (E_RNA) where: Base-Base interactions energy: -1466.895 where: short stacking energy: -612.707 Base-Backbone interact. energy: -3.757 local terms energy: -620.780134 where: bonds (distance) C4'-P energy: -104.999 bonds (distance) P-C4' energy: -116.026 flat angles C4'-P-C4' energy: -147.386 flat angles P-C4'-P energy: -71.978 tors. eta vs tors. theta energy: -180.391 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2012.160837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.160837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.700201 (E_RNA) where: Base-Base interactions energy: -1386.641 where: short stacking energy: -589.218 Base-Backbone interact. energy: 0.405 local terms energy: -629.464179 where: bonds (distance) C4'-P energy: -106.134 bonds (distance) P-C4' energy: -118.873 flat angles C4'-P-C4' energy: -142.974 flat angles P-C4'-P energy: -94.184 tors. eta vs tors. theta energy: -167.298 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1927.191946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.191946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.863949 (E_RNA) where: Base-Base interactions energy: -1340.930 where: short stacking energy: -574.687 Base-Backbone interact. energy: -1.216 local terms energy: -586.718052 where: bonds (distance) C4'-P energy: -89.256 bonds (distance) P-C4' energy: -108.849 flat angles C4'-P-C4' energy: -129.961 flat angles P-C4'-P energy: -95.669 tors. eta vs tors. theta energy: -162.984 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1870.942253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.942253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.385512 (E_RNA) where: Base-Base interactions energy: -1307.747 where: short stacking energy: -545.693 Base-Backbone interact. energy: -2.113 local terms energy: -565.525537 where: bonds (distance) C4'-P energy: -98.058 bonds (distance) P-C4' energy: -103.554 flat angles C4'-P-C4' energy: -116.827 flat angles P-C4'-P energy: -79.768 tors. eta vs tors. theta energy: -167.318 Dist. restrs. and SS energy: 4.443 (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: 343 Temperature: 1.250000 Total energy: -1771.604549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.604549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.303712 (E_RNA) where: Base-Base interactions energy: -1259.243 where: short stacking energy: -519.994 Base-Backbone interact. energy: -4.573 local terms energy: -511.487859 where: bonds (distance) C4'-P energy: -92.431 bonds (distance) P-C4' energy: -91.205 flat angles C4'-P-C4' energy: -118.725 flat angles P-C4'-P energy: -64.100 tors. eta vs tors. theta energy: -145.027 Dist. restrs. and SS energy: 3.699 (S_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: 343 Temperature: 1.300000 Total energy: -1701.260308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.260308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.932818 (E_RNA) where: Base-Base interactions energy: -1180.369 where: short stacking energy: -495.438 Base-Backbone interact. energy: 1.818 local terms energy: -525.381556 where: bonds (distance) C4'-P energy: -107.773 bonds (distance) P-C4' energy: -98.564 flat angles C4'-P-C4' energy: -99.256 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -141.553 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1683.776536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.776536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.615587 (E_RNA) where: Base-Base interactions energy: -1147.094 where: short stacking energy: -472.190 Base-Backbone interact. energy: 1.063 local terms energy: -541.584329 where: bonds (distance) C4'-P energy: -100.532 bonds (distance) P-C4' energy: -102.410 flat angles C4'-P-C4' energy: -128.933 flat angles P-C4'-P energy: -75.456 tors. eta vs tors. theta energy: -134.254 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2291.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.744350 (E_RNA) where: Base-Base interactions energy: -1619.663 where: short stacking energy: -701.475 Base-Backbone interact. energy: -3.388 local terms energy: -670.693022 where: bonds (distance) C4'-P energy: -116.309 bonds (distance) P-C4' energy: -116.254 flat angles C4'-P-C4' energy: -149.014 flat angles P-C4'-P energy: -89.996 tors. eta vs tors. theta energy: -199.120 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2238.560560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.560560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.181024 (E_RNA) where: Base-Base interactions energy: -1570.483 where: short stacking energy: -652.306 Base-Backbone interact. energy: 1.421 local terms energy: -670.118567 where: bonds (distance) C4'-P energy: -125.264 bonds (distance) P-C4' energy: -118.821 flat angles C4'-P-C4' energy: -143.250 flat angles P-C4'-P energy: -96.384 tors. eta vs tors. theta energy: -186.400 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2195.233559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.233559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.071492 (E_RNA) where: Base-Base interactions energy: -1537.755 where: short stacking energy: -667.464 Base-Backbone interact. energy: -3.673 local terms energy: -655.643232 where: bonds (distance) C4'-P energy: -110.640 bonds (distance) P-C4' energy: -124.512 flat angles C4'-P-C4' energy: -132.282 flat angles P-C4'-P energy: -98.918 tors. eta vs tors. theta energy: -189.292 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2070.855907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.855907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.797526 (E_RNA) where: Base-Base interactions energy: -1409.988 where: short stacking energy: -604.862 Base-Backbone interact. energy: -1.027 local terms energy: -661.782308 where: bonds (distance) C4'-P energy: -124.549 bonds (distance) P-C4' energy: -132.936 flat angles C4'-P-C4' energy: -135.406 flat angles P-C4'-P energy: -95.159 tors. eta vs tors. theta energy: -173.732 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2004.775300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.775300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.077399 (E_RNA) where: Base-Base interactions energy: -1361.601 where: short stacking energy: -595.564 Base-Backbone interact. energy: -3.305 local terms energy: -641.171320 where: bonds (distance) C4'-P energy: -114.760 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -137.492 flat angles P-C4'-P energy: -89.928 tors. eta vs tors. theta energy: -178.134 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1868.694027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.694027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.568761 (E_RNA) where: Base-Base interactions energy: -1273.339 where: short stacking energy: -556.877 Base-Backbone interact. energy: -2.439 local terms energy: -595.790660 where: bonds (distance) C4'-P energy: -105.006 bonds (distance) P-C4' energy: -127.232 flat angles C4'-P-C4' energy: -134.189 flat angles P-C4'-P energy: -70.863 tors. eta vs tors. theta energy: -158.501 Dist. restrs. and SS energy: 2.875 (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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1881.954602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.954602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.390588 (E_RNA) where: Base-Base interactions energy: -1294.760 where: short stacking energy: -552.238 Base-Backbone interact. energy: 0.914 local terms energy: -590.544624 where: bonds (distance) C4'-P energy: -109.544 bonds (distance) P-C4' energy: -114.241 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -86.497 tors. eta vs tors. theta energy: -159.384 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1778.937246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.937246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.434945 (E_RNA) where: Base-Base interactions energy: -1241.468 where: short stacking energy: -510.396 Base-Backbone interact. energy: 0.623 local terms energy: -542.590002 where: bonds (distance) C4'-P energy: -98.123 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -124.560 flat angles P-C4'-P energy: -77.108 tors. eta vs tors. theta energy: -142.857 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1708.475189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.599001 (E_RNA) where: Base-Base interactions energy: -1204.682 where: short stacking energy: -504.794 Base-Backbone interact. energy: 0.019 local terms energy: -506.936283 where: bonds (distance) C4'-P energy: -101.750 bonds (distance) P-C4' energy: -97.285 flat angles C4'-P-C4' energy: -107.974 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -142.023 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. 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: -1669.657372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.657372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.203926 (E_RNA) where: Base-Base interactions energy: -1163.617 where: short stacking energy: -463.482 Base-Backbone interact. energy: 2.341 local terms energy: -512.927504 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -96.463 flat angles C4'-P-C4' energy: -124.190 flat angles P-C4'-P energy: -65.259 tors. eta vs tors. theta energy: -132.834 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2293.726298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.726298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.315407 (E_RNA) where: Base-Base interactions energy: -1609.599 where: short stacking energy: -666.372 Base-Backbone interact. energy: -1.223 local terms energy: -683.493311 where: bonds (distance) C4'-P energy: -108.214 bonds (distance) P-C4' energy: -119.468 flat angles C4'-P-C4' energy: -154.870 flat angles P-C4'-P energy: -103.225 tors. eta vs tors. theta energy: -197.716 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2241.426352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.426352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.582213 (E_RNA) where: Base-Base interactions energy: -1550.751 where: short stacking energy: -657.025 Base-Backbone interact. energy: -3.509 local terms energy: -689.322168 where: bonds (distance) C4'-P energy: -111.412 bonds (distance) P-C4' energy: -134.647 flat angles C4'-P-C4' energy: -134.800 flat angles P-C4'-P energy: -105.531 tors. eta vs tors. theta energy: -202.932 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2236.709558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.709558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.292754 (E_RNA) where: Base-Base interactions energy: -1565.531 where: short stacking energy: -678.473 Base-Backbone interact. energy: -4.934 local terms energy: -667.827847 where: bonds (distance) C4'-P energy: -112.424 bonds (distance) P-C4' energy: -119.569 flat angles C4'-P-C4' energy: -140.386 flat angles P-C4'-P energy: -92.454 tors. eta vs tors. theta energy: -202.995 Dist. restrs. and SS energy: 1.583 (S_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: 345 Temperature: 1.050000 Total energy: -2081.500337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.500337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.236817 (E_RNA) where: Base-Base interactions energy: -1462.788 where: short stacking energy: -591.924 Base-Backbone interact. energy: -1.682 local terms energy: -618.766867 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -101.513 flat angles C4'-P-C4' energy: -137.437 flat angles P-C4'-P energy: -81.251 tors. eta vs tors. theta energy: -182.439 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1968.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.498499 (E_RNA) where: Base-Base interactions energy: -1353.192 where: short stacking energy: -554.866 Base-Backbone interact. energy: -3.690 local terms energy: -613.616334 where: bonds (distance) C4'-P energy: -115.572 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -126.991 flat angles P-C4'-P energy: -92.262 tors. eta vs tors. theta energy: -164.474 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1944.773602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.773602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.873373 (E_RNA) where: Base-Base interactions energy: -1356.331 where: short stacking energy: -573.416 Base-Backbone interact. energy: -0.370 local terms energy: -590.172733 where: bonds (distance) C4'-P energy: -115.114 bonds (distance) P-C4' energy: -105.390 flat angles C4'-P-C4' energy: -121.910 flat angles P-C4'-P energy: -79.411 tors. eta vs tors. theta energy: -168.348 Dist. restrs. and SS energy: 2.100 (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: 345 Temperature: 1.200000 Total energy: -1822.405792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.405792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.989400 (E_RNA) where: Base-Base interactions energy: -1281.001 where: short stacking energy: -560.303 Base-Backbone interact. energy: 1.519 local terms energy: -544.507805 where: bonds (distance) C4'-P energy: -95.143 bonds (distance) P-C4' energy: -108.246 flat angles C4'-P-C4' energy: -106.936 flat angles P-C4'-P energy: -89.229 tors. eta vs tors. theta energy: -144.953 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1838.595732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.595732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.512967 (E_RNA) where: Base-Base interactions energy: -1264.580 where: short stacking energy: -519.721 Base-Backbone interact. energy: 0.685 local terms energy: -577.617484 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -109.895 flat angles C4'-P-C4' energy: -125.473 flat angles P-C4'-P energy: -82.841 tors. eta vs tors. theta energy: -155.467 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1692.460334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.587408 (E_RNA) where: Base-Base interactions energy: -1196.930 where: short stacking energy: -494.214 Base-Backbone interact. energy: -2.453 local terms energy: -497.204426 where: bonds (distance) C4'-P energy: -89.857 bonds (distance) P-C4' energy: -98.686 flat angles C4'-P-C4' energy: -111.449 flat angles P-C4'-P energy: -73.597 tors. eta vs tors. theta energy: -123.615 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. 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: -1648.476386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.476386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.617091 (E_RNA) where: Base-Base interactions energy: -1155.263 where: short stacking energy: -470.922 Base-Backbone interact. energy: 0.811 local terms energy: -497.165107 where: bonds (distance) C4'-P energy: -99.099 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -121.582 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -134.374 Dist. restrs. and SS energy: 3.141 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2279.623110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.623110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.017367 (E_RNA) where: Base-Base interactions energy: -1596.927 where: short stacking energy: -671.270 Base-Backbone interact. energy: -3.815 local terms energy: -680.275255 where: bonds (distance) C4'-P energy: -129.099 bonds (distance) P-C4' energy: -117.339 flat angles C4'-P-C4' energy: -145.512 flat angles P-C4'-P energy: -92.882 tors. eta vs tors. theta energy: -195.444 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: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2258.605851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.605851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.084726 (E_RNA) where: Base-Base interactions energy: -1591.983 where: short stacking energy: -658.199 Base-Backbone interact. energy: -0.780 local terms energy: -667.321949 where: bonds (distance) C4'-P energy: -120.983 bonds (distance) P-C4' energy: -128.501 flat angles C4'-P-C4' energy: -141.837 flat angles P-C4'-P energy: -85.848 tors. eta vs tors. theta energy: -190.152 Dist. restrs. and SS energy: 1.479 (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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2204.314356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.314356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.102281 (E_RNA) where: Base-Base interactions energy: -1526.283 where: short stacking energy: -634.856 Base-Backbone interact. energy: -3.219 local terms energy: -676.599805 where: bonds (distance) C4'-P energy: -131.278 bonds (distance) P-C4' energy: -123.266 flat angles C4'-P-C4' energy: -141.873 flat angles P-C4'-P energy: -91.566 tors. eta vs tors. theta energy: -188.617 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2108.587025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.587025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.333353 (E_RNA) where: Base-Base interactions energy: -1445.234 where: short stacking energy: -630.408 Base-Backbone interact. energy: -4.699 local terms energy: -660.400344 where: bonds (distance) C4'-P energy: -110.622 bonds (distance) P-C4' energy: -119.068 flat angles C4'-P-C4' energy: -136.910 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -193.799 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1992.780795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.780795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.049113 (E_RNA) where: Base-Base interactions energy: -1393.573 where: short stacking energy: -588.099 Base-Backbone interact. energy: -3.562 local terms energy: -598.913854 where: bonds (distance) C4'-P energy: -102.672 bonds (distance) P-C4' energy: -107.615 flat angles C4'-P-C4' energy: -129.079 flat angles P-C4'-P energy: -82.682 tors. eta vs tors. theta energy: -176.865 Dist. restrs. and SS energy: 3.268 (S_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: 346 Temperature: 1.150000 Total energy: -1963.273204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.273204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.611976 (E_RNA) where: Base-Base interactions energy: -1375.109 where: short stacking energy: -564.718 Base-Backbone interact. energy: -1.556 local terms energy: -588.947534 where: bonds (distance) C4'-P energy: -108.069 bonds (distance) P-C4' energy: -95.357 flat angles C4'-P-C4' energy: -124.609 flat angles P-C4'-P energy: -94.838 tors. eta vs tors. theta energy: -166.075 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1844.494353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.494353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.411689 (E_RNA) where: Base-Base interactions energy: -1270.841 where: short stacking energy: -536.760 Base-Backbone interact. energy: -1.510 local terms energy: -575.060535 where: bonds (distance) C4'-P energy: -107.709 bonds (distance) P-C4' energy: -113.304 flat angles C4'-P-C4' energy: -110.011 flat angles P-C4'-P energy: -80.081 tors. eta vs tors. theta energy: -163.957 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1775.003569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.003569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.283087 (E_RNA) where: Base-Base interactions energy: -1215.290 where: short stacking energy: -509.502 Base-Backbone interact. energy: -1.901 local terms energy: -562.092088 where: bonds (distance) C4'-P energy: -111.454 bonds (distance) P-C4' energy: -102.135 flat angles C4'-P-C4' energy: -115.554 flat angles P-C4'-P energy: -81.334 tors. eta vs tors. theta energy: -151.615 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1740.814288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.814288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.441849 (E_RNA) where: Base-Base interactions energy: -1207.029 where: short stacking energy: -510.953 Base-Backbone interact. energy: -0.497 local terms energy: -538.915396 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -107.060 flat angles C4'-P-C4' energy: -117.663 flat angles P-C4'-P energy: -74.009 tors. eta vs tors. theta energy: -161.896 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1640.609882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.609882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.014172 (E_RNA) where: Base-Base interactions energy: -1180.969 where: short stacking energy: -497.684 Base-Backbone interact. energy: -3.069 local terms energy: -458.975583 where: bonds (distance) C4'-P energy: -77.157 bonds (distance) P-C4' energy: -85.605 flat angles C4'-P-C4' energy: -101.529 flat angles P-C4'-P energy: -66.958 tors. eta vs tors. theta energy: -127.726 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2291.561721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.561721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.769653 (E_RNA) where: Base-Base interactions energy: -1589.572 where: short stacking energy: -685.461 Base-Backbone interact. energy: -1.790 local terms energy: -701.407873 where: bonds (distance) C4'-P energy: -120.320 bonds (distance) P-C4' energy: -135.036 flat angles C4'-P-C4' energy: -147.022 flat angles P-C4'-P energy: -100.492 tors. eta vs tors. theta energy: -198.539 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2244.503483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.503483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.991329 (E_RNA) where: Base-Base interactions energy: -1566.505 where: short stacking energy: -667.873 Base-Backbone interact. energy: 0.570 local terms energy: -682.056371 where: bonds (distance) C4'-P energy: -118.795 bonds (distance) P-C4' energy: -132.423 flat angles C4'-P-C4' energy: -145.529 flat angles P-C4'-P energy: -90.514 tors. eta vs tors. theta energy: -194.795 Dist. restrs. and SS energy: 3.488 (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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2193.116961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.116961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.206761 (E_RNA) where: Base-Base interactions energy: -1533.931 where: short stacking energy: -649.854 Base-Backbone interact. energy: -3.076 local terms energy: -658.199987 where: bonds (distance) C4'-P energy: -110.921 bonds (distance) P-C4' energy: -116.994 flat angles C4'-P-C4' energy: -143.611 flat angles P-C4'-P energy: -100.355 tors. eta vs tors. theta energy: -186.319 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2106.520191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.520191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.291576 (E_RNA) where: Base-Base interactions energy: -1480.347 where: short stacking energy: -638.511 Base-Backbone interact. energy: -1.576 local terms energy: -627.369054 where: bonds (distance) C4'-P energy: -100.700 bonds (distance) P-C4' energy: -101.173 flat angles C4'-P-C4' energy: -135.286 flat angles P-C4'-P energy: -95.395 tors. eta vs tors. theta energy: -194.816 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2002.818116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.451144 (E_RNA) where: Base-Base interactions energy: -1362.886 where: short stacking energy: -581.645 Base-Backbone interact. energy: -2.488 local terms energy: -640.077916 where: bonds (distance) C4'-P energy: -114.603 bonds (distance) P-C4' energy: -112.479 flat angles C4'-P-C4' energy: -132.879 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -185.596 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1981.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.180624 (E_RNA) where: Base-Base interactions energy: -1421.290 where: short stacking energy: -583.827 Base-Backbone interact. energy: -1.801 local terms energy: -560.089323 where: bonds (distance) C4'-P energy: -85.408 bonds (distance) P-C4' energy: -103.158 flat angles C4'-P-C4' energy: -131.804 flat angles P-C4'-P energy: -76.052 tors. eta vs tors. theta energy: -163.668 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1841.709994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.709994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.024893 (E_RNA) where: Base-Base interactions energy: -1262.921 where: short stacking energy: -531.243 Base-Backbone interact. energy: -1.826 local terms energy: -580.277854 where: bonds (distance) C4'-P energy: -111.815 bonds (distance) P-C4' energy: -109.185 flat angles C4'-P-C4' energy: -117.903 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -157.380 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1784.440852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.440852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.334177 (E_RNA) where: Base-Base interactions energy: -1246.084 where: short stacking energy: -516.926 Base-Backbone interact. energy: -2.544 local terms energy: -538.706237 where: bonds (distance) C4'-P energy: -93.621 bonds (distance) P-C4' energy: -102.653 flat angles C4'-P-C4' energy: -114.723 flat angles P-C4'-P energy: -82.366 tors. eta vs tors. theta energy: -145.343 Dist. restrs. and SS energy: 2.893 (S_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: 347 Temperature: 1.300000 Total energy: -1715.223864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.223864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.692578 (E_RNA) where: Base-Base interactions energy: -1220.190 where: short stacking energy: -512.498 Base-Backbone interact. energy: 2.936 local terms energy: -500.438763 where: bonds (distance) C4'-P energy: -91.271 bonds (distance) P-C4' energy: -88.492 flat angles C4'-P-C4' energy: -111.459 flat angles P-C4'-P energy: -65.389 tors. eta vs tors. theta energy: -143.827 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1585.715254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.715254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.482806 (E_RNA) where: Base-Base interactions energy: -1102.721 where: short stacking energy: -445.987 Base-Backbone interact. energy: -2.392 local terms energy: -487.369686 where: bonds (distance) C4'-P energy: -105.917 bonds (distance) P-C4' energy: -91.179 flat angles C4'-P-C4' energy: -118.565 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -113.288 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: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2288.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.986002 (E_RNA) where: Base-Base interactions energy: -1588.708 where: short stacking energy: -687.321 Base-Backbone interact. energy: 0.535 local terms energy: -701.812657 where: bonds (distance) C4'-P energy: -122.126 bonds (distance) P-C4' energy: -123.594 flat angles C4'-P-C4' energy: -135.214 flat angles P-C4'-P energy: -109.744 tors. eta vs tors. theta energy: -211.135 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2241.911152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.911152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.202380 (E_RNA) where: Base-Base interactions energy: -1538.225 where: short stacking energy: -660.246 Base-Backbone interact. energy: -4.018 local terms energy: -701.959451 where: bonds (distance) C4'-P energy: -137.974 bonds (distance) P-C4' energy: -122.277 flat angles C4'-P-C4' energy: -139.066 flat angles P-C4'-P energy: -103.611 tors. eta vs tors. theta energy: -199.032 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: 348 Temperature: 1.000000 Total energy: -2212.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.217565 (E_RNA) where: Base-Base interactions energy: -1548.440 where: short stacking energy: -665.820 Base-Backbone interact. energy: -2.685 local terms energy: -663.092738 where: bonds (distance) C4'-P energy: -114.408 bonds (distance) P-C4' energy: -122.187 flat angles C4'-P-C4' energy: -133.417 flat angles P-C4'-P energy: -94.402 tors. eta vs tors. theta energy: -198.679 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2122.914808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.914808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.402752 (E_RNA) where: Base-Base interactions energy: -1477.350 where: short stacking energy: -641.730 Base-Backbone interact. energy: -3.179 local terms energy: -645.874280 where: bonds (distance) C4'-P energy: -114.063 bonds (distance) P-C4' energy: -119.244 flat angles C4'-P-C4' energy: -121.046 flat angles P-C4'-P energy: -91.488 tors. eta vs tors. theta energy: -200.033 Dist. restrs. and SS energy: 3.488 (S_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: 348 Temperature: 1.100000 Total energy: -2062.799475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.799475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.073992 (E_RNA) where: Base-Base interactions energy: -1419.739 where: short stacking energy: -605.315 Base-Backbone interact. energy: -3.916 local terms energy: -640.419490 where: bonds (distance) C4'-P energy: -105.956 bonds (distance) P-C4' energy: -121.362 flat angles C4'-P-C4' energy: -134.621 flat angles P-C4'-P energy: -93.778 tors. eta vs tors. theta energy: -184.702 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1923.474901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.474901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.240448 (E_RNA) where: Base-Base interactions energy: -1327.359 where: short stacking energy: -567.552 Base-Backbone interact. energy: -0.883 local terms energy: -596.999029 where: bonds (distance) C4'-P energy: -97.647 bonds (distance) P-C4' energy: -116.774 flat angles C4'-P-C4' energy: -128.929 flat angles P-C4'-P energy: -85.904 tors. eta vs tors. theta energy: -167.745 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1855.728666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.728666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.370838 (E_RNA) where: Base-Base interactions energy: -1283.744 where: short stacking energy: -528.717 Base-Backbone interact. energy: -2.393 local terms energy: -572.233645 where: bonds (distance) C4'-P energy: -101.913 bonds (distance) P-C4' energy: -104.898 flat angles C4'-P-C4' energy: -111.378 flat angles P-C4'-P energy: -93.796 tors. eta vs tors. theta energy: -160.248 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1778.068470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.068470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.467714 (E_RNA) where: Base-Base interactions energy: -1218.169 where: short stacking energy: -513.134 Base-Backbone interact. energy: -0.897 local terms energy: -561.401432 where: bonds (distance) C4'-P energy: -96.150 bonds (distance) P-C4' energy: -105.868 flat angles C4'-P-C4' energy: -121.562 flat angles P-C4'-P energy: -83.019 tors. eta vs tors. theta energy: -154.803 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1716.099430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.099430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.377453 (E_RNA) where: Base-Base interactions energy: -1173.129 where: short stacking energy: -482.741 Base-Backbone interact. energy: -1.417 local terms energy: -544.831467 where: bonds (distance) C4'-P energy: -87.776 bonds (distance) P-C4' energy: -103.055 flat angles C4'-P-C4' energy: -113.575 flat angles P-C4'-P energy: -91.305 tors. eta vs tors. theta energy: -149.121 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1618.758839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.758839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.821278 (E_RNA) where: Base-Base interactions energy: -1118.666 where: short stacking energy: -439.389 Base-Backbone interact. energy: -0.538 local terms energy: -507.617361 where: bonds (distance) C4'-P energy: -97.234 bonds (distance) P-C4' energy: -104.341 flat angles C4'-P-C4' energy: -118.424 flat angles P-C4'-P energy: -68.539 tors. eta vs tors. theta energy: -119.078 Dist. restrs. and SS energy: 8.062 (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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2302.459787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.459787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.368310 (E_RNA) where: Base-Base interactions energy: -1610.946 where: short stacking energy: -675.312 Base-Backbone interact. energy: -1.161 local terms energy: -692.261434 where: bonds (distance) C4'-P energy: -118.087 bonds (distance) P-C4' energy: -129.352 flat angles C4'-P-C4' energy: -141.707 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -205.654 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2239.964707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.962186 (E_RNA) where: Base-Base interactions energy: -1550.807 where: short stacking energy: -662.818 Base-Backbone interact. energy: 0.857 local terms energy: -692.011850 where: bonds (distance) C4'-P energy: -131.564 bonds (distance) P-C4' energy: -135.915 flat angles C4'-P-C4' energy: -143.570 flat angles P-C4'-P energy: -88.538 tors. eta vs tors. theta energy: -192.425 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2179.316604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.316604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.064236 (E_RNA) where: Base-Base interactions energy: -1539.663 where: short stacking energy: -638.863 Base-Backbone interact. energy: -2.193 local terms energy: -639.207487 where: bonds (distance) C4'-P energy: -96.804 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -145.922 flat angles P-C4'-P energy: -94.621 tors. eta vs tors. theta energy: -191.743 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: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2067.993717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.993717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.003218 (E_RNA) where: Base-Base interactions energy: -1428.763 where: short stacking energy: -602.412 Base-Backbone interact. energy: -1.650 local terms energy: -639.590185 where: bonds (distance) C4'-P energy: -100.603 bonds (distance) P-C4' energy: -123.370 flat angles C4'-P-C4' energy: -138.734 flat angles P-C4'-P energy: -99.456 tors. eta vs tors. theta energy: -177.428 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2057.127382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.127382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.282907 (E_RNA) where: Base-Base interactions energy: -1429.162 where: short stacking energy: -605.059 Base-Backbone interact. energy: -1.372 local terms energy: -628.749096 where: bonds (distance) C4'-P energy: -113.290 bonds (distance) P-C4' energy: -107.177 flat angles C4'-P-C4' energy: -121.839 flat angles P-C4'-P energy: -89.873 tors. eta vs tors. theta energy: -196.570 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1936.483540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.483540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.203305 (E_RNA) where: Base-Base interactions energy: -1356.669 where: short stacking energy: -555.436 Base-Backbone interact. energy: -3.970 local terms energy: -577.564546 where: bonds (distance) C4'-P energy: -101.616 bonds (distance) P-C4' energy: -115.406 flat angles C4'-P-C4' energy: -117.729 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -164.577 Dist. restrs. and SS energy: 1.720 (S_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: 349 Temperature: 1.200000 Total energy: -1832.538121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.538121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.201144 (E_RNA) where: Base-Base interactions energy: -1251.138 where: short stacking energy: -515.727 Base-Backbone interact. energy: -2.936 local terms energy: -581.126449 where: bonds (distance) C4'-P energy: -103.418 bonds (distance) P-C4' energy: -117.681 flat angles C4'-P-C4' energy: -133.786 flat angles P-C4'-P energy: -85.209 tors. eta vs tors. theta energy: -141.033 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1764.824274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.824274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.009755 (E_RNA) where: Base-Base interactions energy: -1238.844 where: short stacking energy: -505.795 Base-Backbone interact. energy: -0.927 local terms energy: -528.239152 where: bonds (distance) C4'-P energy: -90.852 bonds (distance) P-C4' energy: -107.711 flat angles C4'-P-C4' energy: -120.868 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -149.849 Dist. restrs. and SS energy: 3.185 (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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1765.383034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.383034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.297611 (E_RNA) where: Base-Base interactions energy: -1216.768 where: short stacking energy: -508.057 Base-Backbone interact. energy: -2.196 local terms energy: -549.333351 where: bonds (distance) C4'-P energy: -102.489 bonds (distance) P-C4' energy: -111.984 flat angles C4'-P-C4' energy: -122.234 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -144.463 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1712.129936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.129936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.255923 (E_RNA) where: Base-Base interactions energy: -1189.301 where: short stacking energy: -527.430 Base-Backbone interact. energy: 0.151 local terms energy: -526.105943 where: bonds (distance) C4'-P energy: -95.582 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -82.330 tors. eta vs tors. theta energy: -139.544 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2316.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.453220 (E_RNA) where: Base-Base interactions energy: -1629.337 where: short stacking energy: -658.625 Base-Backbone interact. energy: -4.518 local terms energy: -684.598639 where: bonds (distance) C4'-P energy: -120.078 bonds (distance) P-C4' energy: -127.269 flat angles C4'-P-C4' energy: -143.061 flat angles P-C4'-P energy: -97.692 tors. eta vs tors. theta energy: -196.498 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2268.678596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.678596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.431479 (E_RNA) where: Base-Base interactions energy: -1571.065 where: short stacking energy: -691.650 Base-Backbone interact. energy: -0.283 local terms energy: -699.082982 where: bonds (distance) C4'-P energy: -131.136 bonds (distance) P-C4' energy: -123.933 flat angles C4'-P-C4' energy: -147.912 flat angles P-C4'-P energy: -91.847 tors. eta vs tors. theta energy: -204.255 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2229.561244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.561244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.570687 (E_RNA) where: Base-Base interactions energy: -1559.231 where: short stacking energy: -650.961 Base-Backbone interact. energy: -0.763 local terms energy: -670.576414 where: bonds (distance) C4'-P energy: -113.460 bonds (distance) P-C4' energy: -130.138 flat angles C4'-P-C4' energy: -136.574 flat angles P-C4'-P energy: -83.220 tors. eta vs tors. theta energy: -207.185 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2057.285929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.285929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.072058 (E_RNA) where: Base-Base interactions energy: -1428.976 where: short stacking energy: -601.384 Base-Backbone interact. energy: -2.749 local terms energy: -627.346752 where: bonds (distance) C4'-P energy: -104.036 bonds (distance) P-C4' energy: -107.257 flat angles C4'-P-C4' energy: -140.916 flat angles P-C4'-P energy: -91.732 tors. eta vs tors. theta energy: -183.406 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2045.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.412273 (E_RNA) where: Base-Base interactions energy: -1408.581 where: short stacking energy: -584.876 Base-Backbone interact. energy: -3.066 local terms energy: -635.766037 where: bonds (distance) C4'-P energy: -107.787 bonds (distance) P-C4' energy: -126.826 flat angles C4'-P-C4' energy: -124.786 flat angles P-C4'-P energy: -97.080 tors. eta vs tors. theta energy: -179.287 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1907.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.639063 (E_RNA) where: Base-Base interactions energy: -1303.728 where: short stacking energy: -560.650 Base-Backbone interact. energy: 0.919 local terms energy: -606.830302 where: bonds (distance) C4'-P energy: -107.708 bonds (distance) P-C4' energy: -111.050 flat angles C4'-P-C4' energy: -135.610 flat angles P-C4'-P energy: -86.233 tors. eta vs tors. theta energy: -166.229 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1902.820271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.529894 (E_RNA) where: Base-Base interactions energy: -1313.164 where: short stacking energy: -538.890 Base-Backbone interact. energy: -2.193 local terms energy: -590.172651 where: bonds (distance) C4'-P energy: -107.786 bonds (distance) P-C4' energy: -103.535 flat angles C4'-P-C4' energy: -126.671 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -176.482 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1775.415319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.415319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.664601 (E_RNA) where: Base-Base interactions energy: -1233.840 where: short stacking energy: -528.371 Base-Backbone interact. energy: -1.692 local terms energy: -543.132767 where: bonds (distance) C4'-P energy: -99.752 bonds (distance) P-C4' energy: -105.924 flat angles C4'-P-C4' energy: -123.607 flat angles P-C4'-P energy: -63.563 tors. eta vs tors. theta energy: -150.287 Dist. restrs. and SS energy: 3.249 (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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1748.699842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.699842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.458635 (E_RNA) where: Base-Base interactions energy: -1234.580 where: short stacking energy: -516.516 Base-Backbone interact. energy: -0.205 local terms energy: -518.673810 where: bonds (distance) C4'-P energy: -110.120 bonds (distance) P-C4' energy: -90.770 flat angles C4'-P-C4' energy: -110.375 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: -140.457 Dist. restrs. and SS energy: 4.759 (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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1682.620401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.620401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.611963 (E_RNA) where: Base-Base interactions energy: -1167.257 where: short stacking energy: -484.566 Base-Backbone interact. energy: 3.205 local terms energy: -522.560477 where: bonds (distance) C4'-P energy: -97.728 bonds (distance) P-C4' energy: -87.908 flat angles C4'-P-C4' energy: -115.513 flat angles P-C4'-P energy: -71.521 tors. eta vs tors. theta energy: -149.891 Dist. restrs. and SS energy: 3.992 (S_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: 351 Temperature: 0.900000 Total energy: -2301.223266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.223266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.019228 (E_RNA) where: Base-Base interactions energy: -1616.863 where: short stacking energy: -670.567 Base-Backbone interact. energy: -3.169 local terms energy: -682.986876 where: bonds (distance) C4'-P energy: -124.268 bonds (distance) P-C4' energy: -117.013 flat angles C4'-P-C4' energy: -143.822 flat angles P-C4'-P energy: -96.751 tors. eta vs tors. theta energy: -201.134 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2252.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.927750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.032100 (E_RNA) where: Base-Base interactions energy: -1588.725 where: short stacking energy: -668.187 Base-Backbone interact. energy: -2.614 local terms energy: -662.693393 where: bonds (distance) C4'-P energy: -123.394 bonds (distance) P-C4' energy: -104.611 flat angles C4'-P-C4' energy: -134.246 flat angles P-C4'-P energy: -95.954 tors. eta vs tors. theta energy: -204.489 Dist. restrs. and SS energy: 1.104 (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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2236.786990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.786990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.619458 (E_RNA) where: Base-Base interactions energy: -1574.595 where: short stacking energy: -658.942 Base-Backbone interact. energy: -1.823 local terms energy: -662.201382 where: bonds (distance) C4'-P energy: -118.046 bonds (distance) P-C4' energy: -115.803 flat angles C4'-P-C4' energy: -130.470 flat angles P-C4'-P energy: -97.353 tors. eta vs tors. theta energy: -200.530 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2099.894009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.894009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.338555 (E_RNA) where: Base-Base interactions energy: -1461.266 where: short stacking energy: -620.532 Base-Backbone interact. energy: -0.474 local terms energy: -639.598617 where: bonds (distance) C4'-P energy: -102.594 bonds (distance) P-C4' energy: -111.611 flat angles C4'-P-C4' energy: -135.576 flat angles P-C4'-P energy: -89.550 tors. eta vs tors. theta energy: -200.268 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2023.228306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.228306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.588515 (E_RNA) where: Base-Base interactions energy: -1392.616 where: short stacking energy: -603.454 Base-Backbone interact. energy: 3.189 local terms energy: -636.161808 where: bonds (distance) C4'-P energy: -100.348 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -123.929 flat angles P-C4'-P energy: -93.855 tors. eta vs tors. theta energy: -188.279 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1919.608026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.608026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.387371 (E_RNA) where: Base-Base interactions energy: -1323.966 where: short stacking energy: -575.541 Base-Backbone interact. energy: -1.883 local terms energy: -596.538402 where: bonds (distance) C4'-P energy: -102.783 bonds (distance) P-C4' energy: -110.099 flat angles C4'-P-C4' energy: -129.440 flat angles P-C4'-P energy: -91.476 tors. eta vs tors. theta energy: -162.741 Dist. restrs. and SS energy: 2.779 (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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1874.562174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.562174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.360639 (E_RNA) where: Base-Base interactions energy: -1299.809 where: short stacking energy: -545.186 Base-Backbone interact. energy: 0.506 local terms energy: -578.057901 where: bonds (distance) C4'-P energy: -105.613 bonds (distance) P-C4' energy: -109.526 flat angles C4'-P-C4' energy: -130.618 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -161.820 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1775.736689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.736689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.713252 (E_RNA) where: Base-Base interactions energy: -1258.639 where: short stacking energy: -517.907 Base-Backbone interact. energy: 0.025 local terms energy: -520.098712 where: bonds (distance) C4'-P energy: -101.531 bonds (distance) P-C4' energy: -87.949 flat angles C4'-P-C4' energy: -123.787 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -131.827 Dist. restrs. and SS energy: 2.977 (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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1703.060497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.060497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.808173 (E_RNA) where: Base-Base interactions energy: -1156.733 where: short stacking energy: -482.589 Base-Backbone interact. energy: -2.783 local terms energy: -547.292148 where: bonds (distance) C4'-P energy: -106.795 bonds (distance) P-C4' energy: -108.906 flat angles C4'-P-C4' energy: -123.893 flat angles P-C4'-P energy: -66.717 tors. eta vs tors. theta energy: -140.981 Dist. restrs. and SS energy: 3.748 (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: 351 Temperature: 1.350000 Total energy: -1667.586288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.586288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.256503 (E_RNA) where: Base-Base interactions energy: -1157.336 where: short stacking energy: -470.717 Base-Backbone interact. energy: -1.344 local terms energy: -516.576673 where: bonds (distance) C4'-P energy: -97.342 bonds (distance) P-C4' energy: -89.650 flat angles C4'-P-C4' energy: -115.877 flat angles P-C4'-P energy: -82.853 tors. eta vs tors. theta energy: -130.855 Dist. restrs. and SS energy: 7.670 (S_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: 352 Temperature: 0.900000 Total energy: -2296.775932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.775932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.106569 (E_RNA) where: Base-Base interactions energy: -1594.196 where: short stacking energy: -659.562 Base-Backbone interact. energy: -1.484 local terms energy: -702.426502 where: bonds (distance) C4'-P energy: -128.872 bonds (distance) P-C4' energy: -126.685 flat angles C4'-P-C4' energy: -145.489 flat angles P-C4'-P energy: -98.911 tors. eta vs tors. theta energy: -202.470 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2258.555558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.555558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.967334 (E_RNA) where: Base-Base interactions energy: -1573.115 where: short stacking energy: -647.382 Base-Backbone interact. energy: -0.765 local terms energy: -686.086909 where: bonds (distance) C4'-P energy: -121.154 bonds (distance) P-C4' energy: -125.555 flat angles C4'-P-C4' energy: -137.079 flat angles P-C4'-P energy: -101.419 tors. eta vs tors. theta energy: -200.880 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2185.718318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.718318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.884118 (E_RNA) where: Base-Base interactions energy: -1535.801 where: short stacking energy: -644.715 Base-Backbone interact. energy: -2.452 local terms energy: -649.631335 where: bonds (distance) C4'-P energy: -121.276 bonds (distance) P-C4' energy: -111.046 flat angles C4'-P-C4' energy: -133.756 flat angles P-C4'-P energy: -93.194 tors. eta vs tors. theta energy: -190.359 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2066.515087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.515087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.158552 (E_RNA) where: Base-Base interactions energy: -1425.433 where: short stacking energy: -611.907 Base-Backbone interact. energy: -1.797 local terms energy: -641.928267 where: bonds (distance) C4'-P energy: -113.406 bonds (distance) P-C4' energy: -117.470 flat angles C4'-P-C4' energy: -127.683 flat angles P-C4'-P energy: -96.772 tors. eta vs tors. theta energy: -186.598 Dist. restrs. and SS energy: 2.643 (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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2036.924872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.924872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.117686 (E_RNA) where: Base-Base interactions energy: -1399.182 where: short stacking energy: -593.891 Base-Backbone interact. energy: -1.633 local terms energy: -638.302755 where: bonds (distance) C4'-P energy: -120.801 bonds (distance) P-C4' energy: -103.538 flat angles C4'-P-C4' energy: -139.211 flat angles P-C4'-P energy: -80.972 tors. eta vs tors. theta energy: -193.780 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1941.979923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.979923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.595416 (E_RNA) where: Base-Base interactions energy: -1339.688 where: short stacking energy: -555.088 Base-Backbone interact. energy: -0.934 local terms energy: -602.973617 where: bonds (distance) C4'-P energy: -112.451 bonds (distance) P-C4' energy: -113.088 flat angles C4'-P-C4' energy: -131.759 flat angles P-C4'-P energy: -77.584 tors. eta vs tors. theta energy: -168.092 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1884.668151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.668151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.241142 (E_RNA) where: Base-Base interactions energy: -1314.597 where: short stacking energy: -545.094 Base-Backbone interact. energy: 2.209 local terms energy: -573.852537 where: bonds (distance) C4'-P energy: -114.840 bonds (distance) P-C4' energy: -105.811 flat angles C4'-P-C4' energy: -129.129 flat angles P-C4'-P energy: -66.935 tors. eta vs tors. theta energy: -157.138 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1776.985392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.985392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.193573 (E_RNA) where: Base-Base interactions energy: -1254.650 where: short stacking energy: -522.520 Base-Backbone interact. energy: 3.456 local terms energy: -529.999387 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -120.169 flat angles C4'-P-C4' energy: -116.053 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -142.472 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1705.146194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.146194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.999498 (E_RNA) where: Base-Base interactions energy: -1201.120 where: short stacking energy: -486.202 Base-Backbone interact. energy: -3.782 local terms energy: -502.097909 where: bonds (distance) C4'-P energy: -98.150 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -111.609 flat angles P-C4'-P energy: -72.962 tors. eta vs tors. theta energy: -133.516 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1634.712835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.712835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.242099 (E_RNA) where: Base-Base interactions energy: -1121.681 where: short stacking energy: -443.932 Base-Backbone interact. energy: -3.870 local terms energy: -513.691062 where: bonds (distance) C4'-P energy: -105.206 bonds (distance) P-C4' energy: -96.531 flat angles C4'-P-C4' energy: -113.722 flat angles P-C4'-P energy: -76.411 tors. eta vs tors. theta energy: -121.821 Dist. restrs. and SS energy: 4.529 (S_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: 353 Temperature: 0.900000 Total energy: -2303.867992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.867992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.119148 (E_RNA) where: Base-Base interactions energy: -1604.494 where: short stacking energy: -665.435 Base-Backbone interact. energy: -2.493 local terms energy: -698.132725 where: bonds (distance) C4'-P energy: -110.355 bonds (distance) P-C4' energy: -132.993 flat angles C4'-P-C4' energy: -152.538 flat angles P-C4'-P energy: -95.954 tors. eta vs tors. theta energy: -206.293 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2245.373218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.373218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.422038 (E_RNA) where: Base-Base interactions energy: -1549.990 where: short stacking energy: -645.996 Base-Backbone interact. energy: -3.957 local terms energy: -693.474532 where: bonds (distance) C4'-P energy: -115.647 bonds (distance) P-C4' energy: -131.961 flat angles C4'-P-C4' energy: -146.113 flat angles P-C4'-P energy: -105.676 tors. eta vs tors. theta energy: -194.078 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2184.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.155929 (E_RNA) where: Base-Base interactions energy: -1549.919 where: short stacking energy: -639.747 Base-Backbone interact. energy: -1.178 local terms energy: -635.059228 where: bonds (distance) C4'-P energy: -108.187 bonds (distance) P-C4' energy: -120.203 flat angles C4'-P-C4' energy: -131.055 flat angles P-C4'-P energy: -90.408 tors. eta vs tors. theta energy: -185.207 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2140.459455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.459455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.144321 (E_RNA) where: Base-Base interactions energy: -1469.106 where: short stacking energy: -633.622 Base-Backbone interact. energy: -0.412 local terms energy: -672.626431 where: bonds (distance) C4'-P energy: -122.690 bonds (distance) P-C4' energy: -115.647 flat angles C4'-P-C4' energy: -143.237 flat angles P-C4'-P energy: -98.617 tors. eta vs tors. theta energy: -192.436 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2032.449766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.449766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.671184 (E_RNA) where: Base-Base interactions energy: -1421.126 where: short stacking energy: -603.955 Base-Backbone interact. energy: 2.029 local terms energy: -615.573862 where: bonds (distance) C4'-P energy: -106.910 bonds (distance) P-C4' energy: -119.618 flat angles C4'-P-C4' energy: -128.705 flat angles P-C4'-P energy: -76.865 tors. eta vs tors. theta energy: -183.476 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1955.517854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.517854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.884483 (E_RNA) where: Base-Base interactions energy: -1348.323 where: short stacking energy: -560.811 Base-Backbone interact. energy: -1.791 local terms energy: -606.770150 where: bonds (distance) C4'-P energy: -100.642 bonds (distance) P-C4' energy: -113.464 flat angles C4'-P-C4' energy: -134.793 flat angles P-C4'-P energy: -95.348 tors. eta vs tors. theta energy: -162.523 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1870.245028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.245028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.628837 (E_RNA) where: Base-Base interactions energy: -1301.736 where: short stacking energy: -554.510 Base-Backbone interact. energy: 1.235 local terms energy: -572.128196 where: bonds (distance) C4'-P energy: -118.895 bonds (distance) P-C4' energy: -105.695 flat angles C4'-P-C4' energy: -121.950 flat angles P-C4'-P energy: -77.096 tors. eta vs tors. theta energy: -148.493 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1748.976919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.976919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.331453 (E_RNA) where: Base-Base interactions energy: -1210.901 where: short stacking energy: -480.496 Base-Backbone interact. energy: -1.316 local terms energy: -542.114276 where: bonds (distance) C4'-P energy: -111.818 bonds (distance) P-C4' energy: -90.231 flat angles C4'-P-C4' energy: -123.327 flat angles P-C4'-P energy: -75.477 tors. eta vs tors. theta energy: -141.261 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1664.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.922983 (E_RNA) where: Base-Base interactions energy: -1164.990 where: short stacking energy: -471.333 Base-Backbone interact. energy: 0.749 local terms energy: -507.681507 where: bonds (distance) C4'-P energy: -87.425 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -121.430 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -141.604 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. 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: -1661.771454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.771454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.018229 (E_RNA) where: Base-Base interactions energy: -1151.852 where: short stacking energy: -455.920 Base-Backbone interact. energy: 1.322 local terms energy: -518.488505 where: bonds (distance) C4'-P energy: -96.225 bonds (distance) P-C4' energy: -105.357 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -86.555 tors. eta vs tors. theta energy: -130.816 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2284.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.081262 (E_RNA) where: Base-Base interactions energy: -1580.739 where: short stacking energy: -654.533 Base-Backbone interact. energy: -2.356 local terms energy: -703.985846 where: bonds (distance) C4'-P energy: -118.394 bonds (distance) P-C4' energy: -138.791 flat angles C4'-P-C4' energy: -145.761 flat angles P-C4'-P energy: -109.710 tors. eta vs tors. theta energy: -191.330 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2238.485461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.485461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.885457 (E_RNA) where: Base-Base interactions energy: -1570.062 where: short stacking energy: -683.480 Base-Backbone interact. energy: -2.991 local terms energy: -667.832556 where: bonds (distance) C4'-P energy: -119.147 bonds (distance) P-C4' energy: -128.205 flat angles C4'-P-C4' energy: -139.535 flat angles P-C4'-P energy: -81.797 tors. eta vs tors. theta energy: -199.148 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2127.952426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.952426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.722226 (E_RNA) where: Base-Base interactions energy: -1441.940 where: short stacking energy: -616.142 Base-Backbone interact. energy: -5.357 local terms energy: -682.425851 where: bonds (distance) C4'-P energy: -128.603 bonds (distance) P-C4' energy: -118.176 flat angles C4'-P-C4' energy: -139.848 flat angles P-C4'-P energy: -97.309 tors. eta vs tors. theta energy: -198.489 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2161.582862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.582862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.695749 (E_RNA) where: Base-Base interactions energy: -1497.713 where: short stacking energy: -610.735 Base-Backbone interact. energy: -3.249 local terms energy: -662.733615 where: bonds (distance) C4'-P energy: -115.196 bonds (distance) P-C4' energy: -127.279 flat angles C4'-P-C4' energy: -142.608 flat angles P-C4'-P energy: -97.668 tors. eta vs tors. theta energy: -179.982 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2024.525368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.525368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.146988 (E_RNA) where: Base-Base interactions energy: -1407.514 where: short stacking energy: -593.260 Base-Backbone interact. energy: -1.687 local terms energy: -616.946677 where: bonds (distance) C4'-P energy: -87.686 bonds (distance) P-C4' energy: -117.360 flat angles C4'-P-C4' energy: -137.094 flat angles P-C4'-P energy: -90.600 tors. eta vs tors. theta energy: -184.207 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1957.018807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.018807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.956916 (E_RNA) where: Base-Base interactions energy: -1336.157 where: short stacking energy: -564.895 Base-Backbone interact. energy: -2.425 local terms energy: -620.374178 where: bonds (distance) C4'-P energy: -106.913 bonds (distance) P-C4' energy: -111.572 flat angles C4'-P-C4' energy: -132.904 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -168.018 Dist. restrs. and SS energy: 1.938 (S_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: 354 Temperature: 1.200000 Total energy: -1879.181078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.181078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.230787 (E_RNA) where: Base-Base interactions energy: -1301.755 where: short stacking energy: -533.377 Base-Backbone interact. energy: -4.391 local terms energy: -576.084710 where: bonds (distance) C4'-P energy: -107.256 bonds (distance) P-C4' energy: -107.068 flat angles C4'-P-C4' energy: -125.779 flat angles P-C4'-P energy: -83.277 tors. eta vs tors. theta energy: -152.705 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1783.239189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.198819 (E_RNA) where: Base-Base interactions energy: -1225.410 where: short stacking energy: -503.461 Base-Backbone interact. energy: -0.424 local terms energy: -560.364881 where: bonds (distance) C4'-P energy: -102.726 bonds (distance) P-C4' energy: -105.982 flat angles C4'-P-C4' energy: -118.586 flat angles P-C4'-P energy: -82.502 tors. eta vs tors. theta energy: -150.570 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1673.663331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.663331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.747854 (E_RNA) where: Base-Base interactions energy: -1145.863 where: short stacking energy: -476.990 Base-Backbone interact. energy: 2.131 local terms energy: -533.015498 where: bonds (distance) C4'-P energy: -101.219 bonds (distance) P-C4' energy: -107.674 flat angles C4'-P-C4' energy: -114.012 flat angles P-C4'-P energy: -74.630 tors. eta vs tors. theta energy: -135.480 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. 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: -1690.692368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.692368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.774239 (E_RNA) where: Base-Base interactions energy: -1175.043 where: short stacking energy: -496.135 Base-Backbone interact. energy: 1.635 local terms energy: -521.366483 where: bonds (distance) C4'-P energy: -94.029 bonds (distance) P-C4' energy: -93.544 flat angles C4'-P-C4' energy: -128.985 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -138.813 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2279.000495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.000495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.987817 (E_RNA) where: Base-Base interactions energy: -1602.980 where: short stacking energy: -665.155 Base-Backbone interact. energy: -2.330 local terms energy: -675.678440 where: bonds (distance) C4'-P energy: -111.355 bonds (distance) P-C4' energy: -132.372 flat angles C4'-P-C4' energy: -143.283 flat angles P-C4'-P energy: -101.135 tors. eta vs tors. theta energy: -187.533 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2235.011803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.011803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.583264 (E_RNA) where: Base-Base interactions energy: -1556.098 where: short stacking energy: -663.712 Base-Backbone interact. energy: 0.670 local terms energy: -682.155096 where: bonds (distance) C4'-P energy: -125.377 bonds (distance) P-C4' energy: -113.661 flat angles C4'-P-C4' energy: -143.011 flat angles P-C4'-P energy: -101.672 tors. eta vs tors. theta energy: -198.434 Dist. restrs. and SS energy: 2.571 (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: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2119.614407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.614407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.346543 (E_RNA) where: Base-Base interactions energy: -1475.918 where: short stacking energy: -640.223 Base-Backbone interact. energy: -1.323 local terms energy: -644.105482 where: bonds (distance) C4'-P energy: -111.572 bonds (distance) P-C4' energy: -109.536 flat angles C4'-P-C4' energy: -146.327 flat angles P-C4'-P energy: -90.306 tors. eta vs tors. theta energy: -186.364 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2143.474115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.474115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.226183 (E_RNA) where: Base-Base interactions energy: -1510.449 where: short stacking energy: -632.902 Base-Backbone interact. energy: -3.776 local terms energy: -631.000772 where: bonds (distance) C4'-P energy: -113.181 bonds (distance) P-C4' energy: -115.671 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -87.743 tors. eta vs tors. theta energy: -182.993 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2002.132511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.132511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.407972 (E_RNA) where: Base-Base interactions energy: -1378.215 where: short stacking energy: -599.267 Base-Backbone interact. energy: -0.145 local terms energy: -626.047959 where: bonds (distance) C4'-P energy: -109.689 bonds (distance) P-C4' energy: -124.358 flat angles C4'-P-C4' energy: -120.464 flat angles P-C4'-P energy: -92.376 tors. eta vs tors. theta energy: -179.160 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1942.373459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.373459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.976231 (E_RNA) where: Base-Base interactions energy: -1346.680 where: short stacking energy: -571.906 Base-Backbone interact. energy: -1.558 local terms energy: -596.737781 where: bonds (distance) C4'-P energy: -111.427 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -84.519 tors. eta vs tors. theta energy: -164.187 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1829.196638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.196638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.344343 (E_RNA) where: Base-Base interactions energy: -1264.721 where: short stacking energy: -526.084 Base-Backbone interact. energy: -2.526 local terms energy: -564.096555 where: bonds (distance) C4'-P energy: -95.917 bonds (distance) P-C4' energy: -118.103 flat angles C4'-P-C4' energy: -127.402 flat angles P-C4'-P energy: -72.352 tors. eta vs tors. theta energy: -150.322 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1759.062989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.920172 (E_RNA) where: Base-Base interactions energy: -1210.523 where: short stacking energy: -506.187 Base-Backbone interact. energy: 1.650 local terms energy: -555.047083 where: bonds (distance) C4'-P energy: -115.951 bonds (distance) P-C4' energy: -107.786 flat angles C4'-P-C4' energy: -108.182 flat angles P-C4'-P energy: -75.199 tors. eta vs tors. theta energy: -147.930 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1712.268388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.268388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.672352 (E_RNA) where: Base-Base interactions energy: -1177.887 where: short stacking energy: -481.265 Base-Backbone interact. energy: -2.254 local terms energy: -536.531478 where: bonds (distance) C4'-P energy: -104.865 bonds (distance) P-C4' energy: -106.994 flat angles C4'-P-C4' energy: -118.130 flat angles P-C4'-P energy: -65.568 tors. eta vs tors. theta energy: -140.974 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. 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: -1701.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.685223 (E_RNA) where: Base-Base interactions energy: -1209.328 where: short stacking energy: -519.448 Base-Backbone interact. energy: 7.948 local terms energy: -502.305196 where: bonds (distance) C4'-P energy: -76.951 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -113.902 flat angles P-C4'-P energy: -78.198 tors. eta vs tors. theta energy: -131.924 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2289.842554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.842554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.668895 (E_RNA) where: Base-Base interactions energy: -1596.814 where: short stacking energy: -685.700 Base-Backbone interact. energy: -4.557 local terms energy: -691.297134 where: bonds (distance) C4'-P energy: -116.553 bonds (distance) P-C4' energy: -126.650 flat angles C4'-P-C4' energy: -144.547 flat angles P-C4'-P energy: -97.889 tors. eta vs tors. theta energy: -205.658 Dist. restrs. and SS energy: 2.826 (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: 356 Temperature: 0.950000 Total energy: -2257.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.632285 (E_RNA) where: Base-Base interactions energy: -1550.032 where: short stacking energy: -652.175 Base-Backbone interact. energy: -0.858 local terms energy: -707.742533 where: bonds (distance) C4'-P energy: -131.046 bonds (distance) P-C4' energy: -132.231 flat angles C4'-P-C4' energy: -142.875 flat angles P-C4'-P energy: -98.334 tors. eta vs tors. theta energy: -203.257 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2126.335758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.335758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.383726 (E_RNA) where: Base-Base interactions energy: -1451.241 where: short stacking energy: -646.427 Base-Backbone interact. energy: 2.009 local terms energy: -680.151840 where: bonds (distance) C4'-P energy: -117.749 bonds (distance) P-C4' energy: -117.838 flat angles C4'-P-C4' energy: -141.901 flat angles P-C4'-P energy: -106.847 tors. eta vs tors. theta energy: -195.816 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2174.051412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.051412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.767087 (E_RNA) where: Base-Base interactions energy: -1492.736 where: short stacking energy: -616.657 Base-Backbone interact. energy: -3.522 local terms energy: -680.508742 where: bonds (distance) C4'-P energy: -121.928 bonds (distance) P-C4' energy: -120.175 flat angles C4'-P-C4' energy: -144.639 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -188.317 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1998.558461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.558461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.341203 (E_RNA) where: Base-Base interactions energy: -1389.596 where: short stacking energy: -597.892 Base-Backbone interact. energy: -0.986 local terms energy: -609.759418 where: bonds (distance) C4'-P energy: -108.550 bonds (distance) P-C4' energy: -104.020 flat angles C4'-P-C4' energy: -133.986 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -180.568 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1920.575041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.575041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.477173 (E_RNA) where: Base-Base interactions energy: -1322.222 where: short stacking energy: -540.737 Base-Backbone interact. energy: -2.961 local terms energy: -598.293759 where: bonds (distance) C4'-P energy: -105.356 bonds (distance) P-C4' energy: -108.127 flat angles C4'-P-C4' energy: -141.032 flat angles P-C4'-P energy: -72.857 tors. eta vs tors. theta energy: -170.922 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1862.875955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.875955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.350796 (E_RNA) where: Base-Base interactions energy: -1292.845 where: short stacking energy: -538.361 Base-Backbone interact. energy: -3.471 local terms energy: -570.035234 where: bonds (distance) C4'-P energy: -105.726 bonds (distance) P-C4' energy: -102.184 flat angles C4'-P-C4' energy: -125.425 flat angles P-C4'-P energy: -80.360 tors. eta vs tors. theta energy: -156.340 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1745.481913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.481913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.662227 (E_RNA) where: Base-Base interactions energy: -1229.305 where: short stacking energy: -514.103 Base-Backbone interact. energy: -3.486 local terms energy: -516.871049 where: bonds (distance) C4'-P energy: -105.534 bonds (distance) P-C4' energy: -100.043 flat angles C4'-P-C4' energy: -108.393 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -139.469 Dist. restrs. and SS energy: 4.180 (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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1700.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.243950 (E_RNA) where: Base-Base interactions energy: -1186.611 where: short stacking energy: -492.371 Base-Backbone interact. energy: -1.315 local terms energy: -517.318136 where: bonds (distance) C4'-P energy: -100.218 bonds (distance) P-C4' energy: -109.492 flat angles C4'-P-C4' energy: -104.929 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -138.588 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1691.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.651259 (E_RNA) where: Base-Base interactions energy: -1183.112 where: short stacking energy: -483.687 Base-Backbone interact. energy: 0.725 local terms energy: -512.263814 where: bonds (distance) C4'-P energy: -95.159 bonds (distance) P-C4' energy: -94.219 flat angles C4'-P-C4' energy: -111.554 flat angles P-C4'-P energy: -74.072 tors. eta vs tors. theta energy: -137.259 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2299.512383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.512383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.147376 (E_RNA) where: Base-Base interactions energy: -1617.339 where: short stacking energy: -696.480 Base-Backbone interact. energy: 1.838 local terms energy: -685.646380 where: bonds (distance) C4'-P energy: -117.351 bonds (distance) P-C4' energy: -116.386 flat angles C4'-P-C4' energy: -141.399 flat angles P-C4'-P energy: -102.483 tors. eta vs tors. theta energy: -208.028 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: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2264.678684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.678684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.561492 (E_RNA) where: Base-Base interactions energy: -1576.586 where: short stacking energy: -671.891 Base-Backbone interact. energy: -3.068 local terms energy: -686.907497 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -129.162 flat angles C4'-P-C4' energy: -146.586 flat angles P-C4'-P energy: -95.765 tors. eta vs tors. theta energy: -205.487 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2141.789194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.789194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.139268 (E_RNA) where: Base-Base interactions energy: -1486.813 where: short stacking energy: -643.218 Base-Backbone interact. energy: -2.594 local terms energy: -653.731509 where: bonds (distance) C4'-P energy: -121.275 bonds (distance) P-C4' energy: -109.813 flat angles C4'-P-C4' energy: -129.764 flat angles P-C4'-P energy: -99.652 tors. eta vs tors. theta energy: -193.228 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2141.371504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.371504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.475787 (E_RNA) where: Base-Base interactions energy: -1496.269 where: short stacking energy: -619.962 Base-Backbone interact. energy: -3.888 local terms energy: -645.319049 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -114.391 flat angles C4'-P-C4' energy: -136.094 flat angles P-C4'-P energy: -98.949 tors. eta vs tors. theta energy: -187.950 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1999.211799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.211799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.793279 (E_RNA) where: Base-Base interactions energy: -1395.677 where: short stacking energy: -585.730 Base-Backbone interact. energy: -0.296 local terms energy: -604.820371 where: bonds (distance) C4'-P energy: -102.404 bonds (distance) P-C4' energy: -102.796 flat angles C4'-P-C4' energy: -135.518 flat angles P-C4'-P energy: -79.945 tors. eta vs tors. theta energy: -184.158 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1929.421368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.421368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.487731 (E_RNA) where: Base-Base interactions energy: -1328.186 where: short stacking energy: -541.625 Base-Backbone interact. energy: -2.855 local terms energy: -600.447443 where: bonds (distance) C4'-P energy: -115.395 bonds (distance) P-C4' energy: -108.459 flat angles C4'-P-C4' energy: -121.146 flat angles P-C4'-P energy: -86.113 tors. eta vs tors. theta energy: -169.333 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1895.654219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.654219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.125041 (E_RNA) where: Base-Base interactions energy: -1298.748 where: short stacking energy: -539.158 Base-Backbone interact. energy: 0.250 local terms energy: -599.627560 where: bonds (distance) C4'-P energy: -114.261 bonds (distance) P-C4' energy: -114.165 flat angles C4'-P-C4' energy: -126.740 flat angles P-C4'-P energy: -81.414 tors. eta vs tors. theta energy: -163.048 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1800.769288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.769288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.146861 (E_RNA) where: Base-Base interactions energy: -1248.164 where: short stacking energy: -524.545 Base-Backbone interact. energy: -3.537 local terms energy: -554.445407 where: bonds (distance) C4'-P energy: -112.799 bonds (distance) P-C4' energy: -98.501 flat angles C4'-P-C4' energy: -112.670 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -155.408 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1690.637489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.637489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.425210 (E_RNA) where: Base-Base interactions energy: -1194.235 where: short stacking energy: -500.363 Base-Backbone interact. energy: 6.236 local terms energy: -506.426802 where: bonds (distance) C4'-P energy: -86.541 bonds (distance) P-C4' energy: -99.824 flat angles C4'-P-C4' energy: -115.187 flat angles P-C4'-P energy: -78.506 tors. eta vs tors. theta energy: -126.369 Dist. restrs. and SS energy: 3.788 (S_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: 357 Temperature: 1.350000 Total energy: -1690.725781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.725781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.505624 (E_RNA) where: Base-Base interactions energy: -1167.060 where: short stacking energy: -479.109 Base-Backbone interact. energy: -1.400 local terms energy: -525.045517 where: bonds (distance) C4'-P energy: -87.097 bonds (distance) P-C4' energy: -95.855 flat angles C4'-P-C4' energy: -116.826 flat angles P-C4'-P energy: -83.891 tors. eta vs tors. theta energy: -141.377 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2294.808198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.808198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.733489 (E_RNA) where: Base-Base interactions energy: -1605.036 where: short stacking energy: -678.040 Base-Backbone interact. energy: -1.052 local terms energy: -689.646142 where: bonds (distance) C4'-P energy: -126.743 bonds (distance) P-C4' energy: -129.603 flat angles C4'-P-C4' energy: -139.580 flat angles P-C4'-P energy: -95.809 tors. eta vs tors. theta energy: -197.913 Dist. restrs. and SS energy: 0.925 (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: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2256.967933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.967933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.273726 (E_RNA) where: Base-Base interactions energy: -1566.920 where: short stacking energy: -659.665 Base-Backbone interact. energy: -3.683 local terms energy: -688.671150 where: bonds (distance) C4'-P energy: -124.573 bonds (distance) P-C4' energy: -113.892 flat angles C4'-P-C4' energy: -143.022 flat angles P-C4'-P energy: -108.459 tors. eta vs tors. theta energy: -198.726 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2209.968687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.968687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.478284 (E_RNA) where: Base-Base interactions energy: -1548.017 where: short stacking energy: -648.986 Base-Backbone interact. energy: -4.389 local terms energy: -660.073129 where: bonds (distance) C4'-P energy: -121.545 bonds (distance) P-C4' energy: -117.861 flat angles C4'-P-C4' energy: -129.580 flat angles P-C4'-P energy: -99.729 tors. eta vs tors. theta energy: -191.357 Dist. restrs. and SS energy: 2.510 (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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2113.662028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.662028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.477749 (E_RNA) where: Base-Base interactions energy: -1471.305 where: short stacking energy: -630.456 Base-Backbone interact. energy: -1.082 local terms energy: -643.091252 where: bonds (distance) C4'-P energy: -109.975 bonds (distance) P-C4' energy: -120.259 flat angles C4'-P-C4' energy: -135.037 flat angles P-C4'-P energy: -83.360 tors. eta vs tors. theta energy: -194.460 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1994.497184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.497184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.921540 (E_RNA) where: Base-Base interactions energy: -1354.603 where: short stacking energy: -581.854 Base-Backbone interact. energy: -0.435 local terms energy: -641.883688 where: bonds (distance) C4'-P energy: -121.798 bonds (distance) P-C4' energy: -127.359 flat angles C4'-P-C4' energy: -136.829 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -169.924 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1912.213437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.213437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.482029 (E_RNA) where: Base-Base interactions energy: -1313.369 where: short stacking energy: -561.213 Base-Backbone interact. energy: -0.488 local terms energy: -600.624558 where: bonds (distance) C4'-P energy: -105.039 bonds (distance) P-C4' energy: -110.581 flat angles C4'-P-C4' energy: -129.713 flat angles P-C4'-P energy: -89.821 tors. eta vs tors. theta energy: -165.471 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1882.015991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.015991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.220500 (E_RNA) where: Base-Base interactions energy: -1311.642 where: short stacking energy: -545.146 Base-Backbone interact. energy: -1.507 local terms energy: -570.070757 where: bonds (distance) C4'-P energy: -100.574 bonds (distance) P-C4' energy: -106.585 flat angles C4'-P-C4' energy: -116.780 flat angles P-C4'-P energy: -76.964 tors. eta vs tors. theta energy: -169.169 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1744.906640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.906640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.478522 (E_RNA) where: Base-Base interactions energy: -1209.810 where: short stacking energy: -500.030 Base-Backbone interact. energy: 0.084 local terms energy: -541.753051 where: bonds (distance) C4'-P energy: -86.914 bonds (distance) P-C4' energy: -99.645 flat angles C4'-P-C4' energy: -123.155 flat angles P-C4'-P energy: -89.021 tors. eta vs tors. theta energy: -143.019 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1732.648178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.648178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.708920 (E_RNA) where: Base-Base interactions energy: -1249.105 where: short stacking energy: -543.228 Base-Backbone interact. energy: -2.101 local terms energy: -483.502846 where: bonds (distance) C4'-P energy: -95.520 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -120.558 flat angles P-C4'-P energy: -67.294 tors. eta vs tors. theta energy: -140.644 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1659.539276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.539276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.760047 (E_RNA) where: Base-Base interactions energy: -1159.886 where: short stacking energy: -471.619 Base-Backbone interact. energy: 0.128 local terms energy: -503.001756 where: bonds (distance) C4'-P energy: -89.484 bonds (distance) P-C4' energy: -101.195 flat angles C4'-P-C4' energy: -131.299 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -121.439 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2287.009884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.009884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.701271 (E_RNA) where: Base-Base interactions energy: -1593.006 where: short stacking energy: -682.007 Base-Backbone interact. energy: -2.921 local terms energy: -693.774236 where: bonds (distance) C4'-P energy: -119.215 bonds (distance) P-C4' energy: -120.663 flat angles C4'-P-C4' energy: -147.459 flat angles P-C4'-P energy: -103.507 tors. eta vs tors. theta energy: -202.931 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2257.009620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.009620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.009051 (E_RNA) where: Base-Base interactions energy: -1554.577 where: short stacking energy: -663.154 Base-Backbone interact. energy: -3.560 local terms energy: -699.872200 where: bonds (distance) C4'-P energy: -114.726 bonds (distance) P-C4' energy: -129.580 flat angles C4'-P-C4' energy: -147.899 flat angles P-C4'-P energy: -97.230 tors. eta vs tors. theta energy: -210.437 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2237.966072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.966072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.301311 (E_RNA) where: Base-Base interactions energy: -1576.121 where: short stacking energy: -645.343 Base-Backbone interact. energy: -4.202 local terms energy: -658.977845 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -118.062 flat angles C4'-P-C4' energy: -142.689 flat angles P-C4'-P energy: -82.057 tors. eta vs tors. theta energy: -186.429 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2103.017129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.017129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.550514 (E_RNA) where: Base-Base interactions energy: -1454.766 where: short stacking energy: -618.707 Base-Backbone interact. energy: -2.931 local terms energy: -646.853577 where: bonds (distance) C4'-P energy: -100.801 bonds (distance) P-C4' energy: -122.957 flat angles C4'-P-C4' energy: -139.951 flat angles P-C4'-P energy: -93.821 tors. eta vs tors. theta energy: -189.324 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1983.120548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.120548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.028551 (E_RNA) where: Base-Base interactions energy: -1372.040 where: short stacking energy: -587.811 Base-Backbone interact. energy: -1.447 local terms energy: -612.541665 where: bonds (distance) C4'-P energy: -117.018 bonds (distance) P-C4' energy: -108.165 flat angles C4'-P-C4' energy: -128.174 flat angles P-C4'-P energy: -86.677 tors. eta vs tors. theta energy: -172.508 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1921.324497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.324497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.099898 (E_RNA) where: Base-Base interactions energy: -1341.618 where: short stacking energy: -564.902 Base-Backbone interact. energy: -0.643 local terms energy: -580.839118 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -124.426 flat angles C4'-P-C4' energy: -123.446 flat angles P-C4'-P energy: -66.668 tors. eta vs tors. theta energy: -163.269 Dist. restrs. and SS energy: 1.775 (S_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: 359 Temperature: 1.200000 Total energy: -1844.744789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.744789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.018463 (E_RNA) where: Base-Base interactions energy: -1286.801 where: short stacking energy: -549.620 Base-Backbone interact. energy: -3.323 local terms energy: -556.893804 where: bonds (distance) C4'-P energy: -94.238 bonds (distance) P-C4' energy: -115.899 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -74.890 tors. eta vs tors. theta energy: -161.224 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1799.751602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.751602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.218145 (E_RNA) where: Base-Base interactions energy: -1231.202 where: short stacking energy: -503.446 Base-Backbone interact. energy: 1.614 local terms energy: -572.630197 where: bonds (distance) C4'-P energy: -103.222 bonds (distance) P-C4' energy: -106.973 flat angles C4'-P-C4' energy: -123.241 flat angles P-C4'-P energy: -89.423 tors. eta vs tors. theta energy: -149.771 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1688.886851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.886851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.395452 (E_RNA) where: Base-Base interactions energy: -1196.539 where: short stacking energy: -474.428 Base-Backbone interact. energy: -3.174 local terms energy: -494.682734 where: bonds (distance) C4'-P energy: -85.063 bonds (distance) P-C4' energy: -99.242 flat angles C4'-P-C4' energy: -100.154 flat angles P-C4'-P energy: -74.679 tors. eta vs tors. theta energy: -135.545 Dist. restrs. and SS energy: 5.509 (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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1664.607418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.607418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.247106 (E_RNA) where: Base-Base interactions energy: -1159.791 where: short stacking energy: -469.411 Base-Backbone interact. energy: 3.615 local terms energy: -512.071829 where: bonds (distance) C4'-P energy: -101.714 bonds (distance) P-C4' energy: -92.366 flat angles C4'-P-C4' energy: -103.800 flat angles P-C4'-P energy: -83.857 tors. eta vs tors. theta energy: -130.334 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2285.995843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.995843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.767971 (E_RNA) where: Base-Base interactions energy: -1598.512 where: short stacking energy: -669.961 Base-Backbone interact. energy: -2.749 local terms energy: -686.507848 where: bonds (distance) C4'-P energy: -113.719 bonds (distance) P-C4' energy: -121.558 flat angles C4'-P-C4' energy: -144.012 flat angles P-C4'-P energy: -113.312 tors. eta vs tors. theta energy: -193.907 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2269.787899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.787899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.443155 (E_RNA) where: Base-Base interactions energy: -1586.328 where: short stacking energy: -658.166 Base-Backbone interact. energy: -3.527 local terms energy: -681.587404 where: bonds (distance) C4'-P energy: -131.390 bonds (distance) P-C4' energy: -114.094 flat angles C4'-P-C4' energy: -137.324 flat angles P-C4'-P energy: -96.919 tors. eta vs tors. theta energy: -201.861 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2194.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.400433 (E_RNA) where: Base-Base interactions energy: -1567.782 where: short stacking energy: -645.667 Base-Backbone interact. energy: -3.566 local terms energy: -626.052022 where: bonds (distance) C4'-P energy: -103.508 bonds (distance) P-C4' energy: -115.731 flat angles C4'-P-C4' energy: -126.879 flat angles P-C4'-P energy: -93.596 tors. eta vs tors. theta energy: -186.339 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2098.608231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.608231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.128584 (E_RNA) where: Base-Base interactions energy: -1458.362 where: short stacking energy: -593.929 Base-Backbone interact. energy: -2.794 local terms energy: -638.972214 where: bonds (distance) C4'-P energy: -104.167 bonds (distance) P-C4' energy: -113.199 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -86.071 tors. eta vs tors. theta energy: -188.219 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1977.647427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.647427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.556506 (E_RNA) where: Base-Base interactions energy: -1372.204 where: short stacking energy: -585.461 Base-Backbone interact. energy: -2.216 local terms energy: -605.136486 where: bonds (distance) C4'-P energy: -102.433 bonds (distance) P-C4' energy: -105.436 flat angles C4'-P-C4' energy: -138.220 flat angles P-C4'-P energy: -90.301 tors. eta vs tors. theta energy: -168.747 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1943.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.594994 (E_RNA) where: Base-Base interactions energy: -1345.847 where: short stacking energy: -565.892 Base-Backbone interact. energy: 2.740 local terms energy: -602.487851 where: bonds (distance) C4'-P energy: -105.905 bonds (distance) P-C4' energy: -112.180 flat angles C4'-P-C4' energy: -129.394 flat angles P-C4'-P energy: -81.142 tors. eta vs tors. theta energy: -173.867 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1834.360948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.360948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.682832 (E_RNA) where: Base-Base interactions energy: -1263.956 where: short stacking energy: -530.832 Base-Backbone interact. energy: 2.224 local terms energy: -576.950099 where: bonds (distance) C4'-P energy: -103.267 bonds (distance) P-C4' energy: -118.584 flat angles C4'-P-C4' energy: -113.394 flat angles P-C4'-P energy: -87.549 tors. eta vs tors. theta energy: -154.155 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1779.398290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.398290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.575910 (E_RNA) where: Base-Base interactions energy: -1220.638 where: short stacking energy: -511.569 Base-Backbone interact. energy: -2.863 local terms energy: -559.074857 where: bonds (distance) C4'-P energy: -87.994 bonds (distance) P-C4' energy: -122.978 flat angles C4'-P-C4' energy: -123.975 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -145.905 Dist. restrs. and SS energy: 3.178 (S_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: -1693.065333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.065333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.861194 (E_RNA) where: Base-Base interactions energy: -1180.632 where: short stacking energy: -490.472 Base-Backbone interact. energy: -0.966 local terms energy: -514.263397 where: bonds (distance) C4'-P energy: -98.650 bonds (distance) P-C4' energy: -99.358 flat angles C4'-P-C4' energy: -96.671 flat angles P-C4'-P energy: -76.119 tors. eta vs tors. theta energy: -143.467 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1617.579531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.579531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.658493 (E_RNA) where: Base-Base interactions energy: -1115.049 where: short stacking energy: -452.375 Base-Backbone interact. energy: -2.825 local terms energy: -505.785085 where: bonds (distance) C4'-P energy: -91.338 bonds (distance) P-C4' energy: -103.007 flat angles C4'-P-C4' energy: -132.785 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -132.325 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2304.099929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.099929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.794712 (E_RNA) where: Base-Base interactions energy: -1595.094 where: short stacking energy: -668.165 Base-Backbone interact. energy: 3.453 local terms energy: -715.154156 where: bonds (distance) C4'-P energy: -133.486 bonds (distance) P-C4' energy: -124.671 flat angles C4'-P-C4' energy: -150.477 flat angles P-C4'-P energy: -111.419 tors. eta vs tors. theta energy: -195.102 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2243.426123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.426123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.909071 (E_RNA) where: Base-Base interactions energy: -1565.736 where: short stacking energy: -649.096 Base-Backbone interact. energy: 0.267 local terms energy: -679.439832 where: bonds (distance) C4'-P energy: -101.278 bonds (distance) P-C4' energy: -134.182 flat angles C4'-P-C4' energy: -144.179 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -204.631 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2190.866569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.866569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.145338 (E_RNA) where: Base-Base interactions energy: -1559.771 where: short stacking energy: -627.359 Base-Backbone interact. energy: -2.283 local terms energy: -631.091623 where: bonds (distance) C4'-P energy: -103.886 bonds (distance) P-C4' energy: -114.518 flat angles C4'-P-C4' energy: -135.689 flat angles P-C4'-P energy: -100.308 tors. eta vs tors. theta energy: -176.690 Dist. restrs. and SS energy: 2.279 (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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2087.584435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.584435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.761117 (E_RNA) where: Base-Base interactions energy: -1448.558 where: short stacking energy: -621.511 Base-Backbone interact. energy: -3.505 local terms energy: -637.698892 where: bonds (distance) C4'-P energy: -98.436 bonds (distance) P-C4' energy: -122.148 flat angles C4'-P-C4' energy: -134.814 flat angles P-C4'-P energy: -91.328 tors. eta vs tors. theta energy: -190.973 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1986.185551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.185551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.175947 (E_RNA) where: Base-Base interactions energy: -1366.662 where: short stacking energy: -563.582 Base-Backbone interact. energy: 0.252 local terms energy: -623.765694 where: bonds (distance) C4'-P energy: -116.326 bonds (distance) P-C4' energy: -121.355 flat angles C4'-P-C4' energy: -127.352 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -173.633 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1931.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.459062 (E_RNA) where: Base-Base interactions energy: -1346.924 where: short stacking energy: -554.417 Base-Backbone interact. energy: -0.674 local terms energy: -585.861260 where: bonds (distance) C4'-P energy: -106.649 bonds (distance) P-C4' energy: -112.297 flat angles C4'-P-C4' energy: -129.568 flat angles P-C4'-P energy: -75.816 tors. eta vs tors. theta energy: -161.531 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1839.655289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.655289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.946961 (E_RNA) where: Base-Base interactions energy: -1263.740 where: short stacking energy: -527.243 Base-Backbone interact. energy: -3.968 local terms energy: -574.239095 where: bonds (distance) C4'-P energy: -99.258 bonds (distance) P-C4' energy: -101.691 flat angles C4'-P-C4' energy: -125.435 flat angles P-C4'-P energy: -91.789 tors. eta vs tors. theta energy: -156.066 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1782.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.488384 (E_RNA) where: Base-Base interactions energy: -1242.098 where: short stacking energy: -511.607 Base-Backbone interact. energy: -1.172 local terms energy: -542.218559 where: bonds (distance) C4'-P energy: -105.900 bonds (distance) P-C4' energy: -106.360 flat angles C4'-P-C4' energy: -108.068 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -145.044 Dist. restrs. and SS energy: 2.668 (S_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: -1669.051922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.051922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.756654 (E_RNA) where: Base-Base interactions energy: -1177.146 where: short stacking energy: -474.433 Base-Backbone interact. energy: 4.843 local terms energy: -499.453373 where: bonds (distance) C4'-P energy: -90.137 bonds (distance) P-C4' energy: -103.265 flat angles C4'-P-C4' energy: -103.489 flat angles P-C4'-P energy: -73.852 tors. eta vs tors. theta energy: -128.710 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1635.617866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.617866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.735402 (E_RNA) where: Base-Base interactions energy: -1143.923 where: short stacking energy: -455.500 Base-Backbone interact. energy: -3.572 local terms energy: -498.240184 where: bonds (distance) C4'-P energy: -88.755 bonds (distance) P-C4' energy: -108.618 flat angles C4'-P-C4' energy: -109.496 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -131.460 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2314.242442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.242442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.913471 (E_RNA) where: Base-Base interactions energy: -1589.537 where: short stacking energy: -667.573 Base-Backbone interact. energy: -4.287 local terms energy: -722.089647 where: bonds (distance) C4'-P energy: -130.852 bonds (distance) P-C4' energy: -141.871 flat angles C4'-P-C4' energy: -145.796 flat angles P-C4'-P energy: -99.800 tors. eta vs tors. theta energy: -203.771 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2229.650180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.650180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.941272 (E_RNA) where: Base-Base interactions energy: -1550.012 where: short stacking energy: -646.606 Base-Backbone interact. energy: -1.280 local terms energy: -680.649003 where: bonds (distance) C4'-P energy: -130.167 bonds (distance) P-C4' energy: -114.998 flat angles C4'-P-C4' energy: -145.770 flat angles P-C4'-P energy: -91.715 tors. eta vs tors. theta energy: -197.999 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2203.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.127153 (E_RNA) where: Base-Base interactions energy: -1572.226 where: short stacking energy: -645.315 Base-Backbone interact. energy: 1.277 local terms energy: -634.178428 where: bonds (distance) C4'-P energy: -112.706 bonds (distance) P-C4' energy: -112.299 flat angles C4'-P-C4' energy: -132.774 flat angles P-C4'-P energy: -94.843 tors. eta vs tors. theta energy: -181.555 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2072.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.665309 (E_RNA) where: Base-Base interactions energy: -1437.733 where: short stacking energy: -619.409 Base-Backbone interact. energy: 0.351 local terms energy: -636.282552 where: bonds (distance) C4'-P energy: -124.756 bonds (distance) P-C4' energy: -105.554 flat angles C4'-P-C4' energy: -144.943 flat angles P-C4'-P energy: -78.713 tors. eta vs tors. theta energy: -182.316 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2003.936083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.936083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.765556 (E_RNA) where: Base-Base interactions energy: -1389.597 where: short stacking energy: -597.540 Base-Backbone interact. energy: -1.838 local terms energy: -614.330442 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -119.995 flat angles C4'-P-C4' energy: -138.447 flat angles P-C4'-P energy: -79.849 tors. eta vs tors. theta energy: -177.609 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1917.799211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.799211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.244213 (E_RNA) where: Base-Base interactions energy: -1331.836 where: short stacking energy: -574.302 Base-Backbone interact. energy: -1.632 local terms energy: -586.776493 where: bonds (distance) C4'-P energy: -107.452 bonds (distance) P-C4' energy: -113.256 flat angles C4'-P-C4' energy: -131.284 flat angles P-C4'-P energy: -81.197 tors. eta vs tors. theta energy: -153.588 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1829.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.291007 (E_RNA) where: Base-Base interactions energy: -1249.380 where: short stacking energy: -521.952 Base-Backbone interact. energy: -1.515 local terms energy: -582.396208 where: bonds (distance) C4'-P energy: -89.409 bonds (distance) P-C4' energy: -108.657 flat angles C4'-P-C4' energy: -133.835 flat angles P-C4'-P energy: -91.055 tors. eta vs tors. theta energy: -159.441 Dist. restrs. and SS energy: 3.510 (S_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: 362 Temperature: 1.250000 Total energy: -1828.660393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.660393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.409419 (E_RNA) where: Base-Base interactions energy: -1263.932 where: short stacking energy: -529.404 Base-Backbone interact. energy: -1.651 local terms energy: -564.827130 where: bonds (distance) C4'-P energy: -97.589 bonds (distance) P-C4' energy: -101.095 flat angles C4'-P-C4' energy: -124.135 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -152.161 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1669.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.846107 (E_RNA) where: Base-Base interactions energy: -1158.471 where: short stacking energy: -468.206 Base-Backbone interact. energy: -1.565 local terms energy: -512.809605 where: bonds (distance) C4'-P energy: -98.342 bonds (distance) P-C4' energy: -95.095 flat angles C4'-P-C4' energy: -122.212 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -133.758 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1673.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.296999 (E_RNA) where: Base-Base interactions energy: -1183.733 where: short stacking energy: -467.667 Base-Backbone interact. energy: 0.168 local terms energy: -496.732554 where: bonds (distance) C4'-P energy: -94.970 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -120.914 flat angles P-C4'-P energy: -76.410 tors. eta vs tors. theta energy: -112.793 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2296.707837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.707837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.988999 (E_RNA) where: Base-Base interactions energy: -1591.771 where: short stacking energy: -663.567 Base-Backbone interact. energy: -5.529 local terms energy: -700.688855 where: bonds (distance) C4'-P energy: -134.439 bonds (distance) P-C4' energy: -136.632 flat angles C4'-P-C4' energy: -139.493 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -197.593 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2232.088696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.088696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.114059 (E_RNA) where: Base-Base interactions energy: -1548.835 where: short stacking energy: -649.312 Base-Backbone interact. energy: -4.879 local terms energy: -681.399507 where: bonds (distance) C4'-P energy: -121.889 bonds (distance) P-C4' energy: -118.355 flat angles C4'-P-C4' energy: -144.765 flat angles P-C4'-P energy: -95.445 tors. eta vs tors. theta energy: -200.945 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2182.736170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.736170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.371348 (E_RNA) where: Base-Base interactions energy: -1498.521 where: short stacking energy: -639.703 Base-Backbone interact. energy: -1.428 local terms energy: -685.422050 where: bonds (distance) C4'-P energy: -125.497 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -144.824 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -200.715 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2059.948553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.948553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.495287 (E_RNA) where: Base-Base interactions energy: -1427.153 where: short stacking energy: -590.327 Base-Backbone interact. energy: -2.431 local terms energy: -631.911837 where: bonds (distance) C4'-P energy: -109.236 bonds (distance) P-C4' energy: -118.451 flat angles C4'-P-C4' energy: -127.839 flat angles P-C4'-P energy: -98.820 tors. eta vs tors. theta energy: -177.566 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1974.650371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.650371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.075144 (E_RNA) where: Base-Base interactions energy: -1346.077 where: short stacking energy: -574.284 Base-Backbone interact. energy: -2.231 local terms energy: -628.766363 where: bonds (distance) C4'-P energy: -110.553 bonds (distance) P-C4' energy: -123.888 flat angles C4'-P-C4' energy: -138.257 flat angles P-C4'-P energy: -86.162 tors. eta vs tors. theta energy: -169.906 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1962.794841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.794841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.391302 (E_RNA) where: Base-Base interactions energy: -1347.622 where: short stacking energy: -573.410 Base-Backbone interact. energy: 3.722 local terms energy: -621.491479 where: bonds (distance) C4'-P energy: -117.511 bonds (distance) P-C4' energy: -112.592 flat angles C4'-P-C4' energy: -132.445 flat angles P-C4'-P energy: -94.710 tors. eta vs tors. theta energy: -164.233 Dist. restrs. and SS energy: 2.596 (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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1801.793620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.793620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.997822 (E_RNA) where: Base-Base interactions energy: -1220.491 where: short stacking energy: -523.804 Base-Backbone interact. energy: -3.419 local terms energy: -582.087869 where: bonds (distance) C4'-P energy: -104.319 bonds (distance) P-C4' energy: -104.125 flat angles C4'-P-C4' energy: -143.203 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -162.521 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1832.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.851304 (E_RNA) where: Base-Base interactions energy: -1278.206 where: short stacking energy: -529.859 Base-Backbone interact. energy: -3.024 local terms energy: -554.620759 where: bonds (distance) C4'-P energy: -106.177 bonds (distance) P-C4' energy: -107.378 flat angles C4'-P-C4' energy: -113.148 flat angles P-C4'-P energy: -75.947 tors. eta vs tors. theta energy: -151.971 Dist. restrs. and SS energy: 3.655 (S_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: -1731.765733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.765733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.566429 (E_RNA) where: Base-Base interactions energy: -1194.291 where: short stacking energy: -513.702 Base-Backbone interact. energy: 0.986 local terms energy: -540.261554 where: bonds (distance) C4'-P energy: -106.623 bonds (distance) P-C4' energy: -101.490 flat angles C4'-P-C4' energy: -111.140 flat angles P-C4'-P energy: -81.828 tors. eta vs tors. theta energy: -139.181 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1656.433311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.433311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.487423 (E_RNA) where: Base-Base interactions energy: -1152.233 where: short stacking energy: -465.557 Base-Backbone interact. energy: 0.057 local terms energy: -511.311416 where: bonds (distance) C4'-P energy: -89.505 bonds (distance) P-C4' energy: -108.053 flat angles C4'-P-C4' energy: -111.779 flat angles P-C4'-P energy: -72.066 tors. eta vs tors. theta energy: -129.908 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2305.337671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.337671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.804548 (E_RNA) where: Base-Base interactions energy: -1604.336 where: short stacking energy: -680.858 Base-Backbone interact. energy: -0.746 local terms energy: -702.722548 where: bonds (distance) C4'-P energy: -122.580 bonds (distance) P-C4' energy: -124.445 flat angles C4'-P-C4' energy: -147.560 flat angles P-C4'-P energy: -105.116 tors. eta vs tors. theta energy: -203.021 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2247.735037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.735037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.203119 (E_RNA) where: Base-Base interactions energy: -1545.629 where: short stacking energy: -653.346 Base-Backbone interact. energy: -4.158 local terms energy: -700.415405 where: bonds (distance) C4'-P energy: -123.626 bonds (distance) P-C4' energy: -127.903 flat angles C4'-P-C4' energy: -154.181 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -192.011 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2188.817236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.817236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.807738 (E_RNA) where: Base-Base interactions energy: -1512.262 where: short stacking energy: -642.189 Base-Backbone interact. energy: -3.969 local terms energy: -674.577265 where: bonds (distance) C4'-P energy: -118.383 bonds (distance) P-C4' energy: -108.578 flat angles C4'-P-C4' energy: -149.172 flat angles P-C4'-P energy: -104.331 tors. eta vs tors. theta energy: -194.112 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2078.582331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.582331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.658488 (E_RNA) where: Base-Base interactions energy: -1425.377 where: short stacking energy: -605.853 Base-Backbone interact. energy: -3.392 local terms energy: -652.889717 where: bonds (distance) C4'-P energy: -115.245 bonds (distance) P-C4' energy: -115.309 flat angles C4'-P-C4' energy: -141.106 flat angles P-C4'-P energy: -95.822 tors. eta vs tors. theta energy: -185.407 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1966.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.085489 (E_RNA) where: Base-Base interactions energy: -1355.255 where: short stacking energy: -573.437 Base-Backbone interact. energy: 0.154 local terms energy: -613.984563 where: bonds (distance) C4'-P energy: -102.630 bonds (distance) P-C4' energy: -105.469 flat angles C4'-P-C4' energy: -139.513 flat angles P-C4'-P energy: -94.279 tors. eta vs tors. theta energy: -172.095 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1949.738051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.043413 (E_RNA) where: Base-Base interactions energy: -1346.773 where: short stacking energy: -573.216 Base-Backbone interact. energy: 0.981 local terms energy: -606.251532 where: bonds (distance) C4'-P energy: -103.393 bonds (distance) P-C4' energy: -118.382 flat angles C4'-P-C4' energy: -138.449 flat angles P-C4'-P energy: -74.845 tors. eta vs tors. theta energy: -171.182 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1842.489172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.489172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.786746 (E_RNA) where: Base-Base interactions energy: -1265.806 where: short stacking energy: -540.892 Base-Backbone interact. energy: -0.372 local terms energy: -580.608427 where: bonds (distance) C4'-P energy: -120.371 bonds (distance) P-C4' energy: -106.853 flat angles C4'-P-C4' energy: -118.163 flat angles P-C4'-P energy: -85.298 tors. eta vs tors. theta energy: -149.924 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1768.642488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.642488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.570040 (E_RNA) where: Base-Base interactions energy: -1231.408 where: short stacking energy: -522.676 Base-Backbone interact. energy: -3.205 local terms energy: -536.957788 where: bonds (distance) C4'-P energy: -86.519 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -108.588 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -156.547 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1670.418655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.418655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.812009 (E_RNA) where: Base-Base interactions energy: -1160.931 where: short stacking energy: -476.303 Base-Backbone interact. energy: -2.159 local terms energy: -510.722269 where: bonds (distance) C4'-P energy: -85.089 bonds (distance) P-C4' energy: -105.585 flat angles C4'-P-C4' energy: -120.172 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -142.360 Dist. restrs. and SS energy: 3.393 (S_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: 364 Temperature: 1.350000 Total energy: -1667.586812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.586812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.614177 (E_RNA) where: Base-Base interactions energy: -1153.934 where: short stacking energy: -473.289 Base-Backbone interact. energy: -2.169 local terms energy: -516.511333 where: bonds (distance) C4'-P energy: -105.068 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -125.731 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -129.751 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2344.237706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.237706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.882220 (E_RNA) where: Base-Base interactions energy: -1622.016 where: short stacking energy: -696.773 Base-Backbone interact. energy: 0.667 local terms energy: -724.532945 where: bonds (distance) C4'-P energy: -140.278 bonds (distance) P-C4' energy: -133.607 flat angles C4'-P-C4' energy: -152.261 flat angles P-C4'-P energy: -94.478 tors. eta vs tors. theta energy: -203.909 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2242.344355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.344355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.679629 (E_RNA) where: Base-Base interactions energy: -1584.093 where: short stacking energy: -662.575 Base-Backbone interact. energy: -3.266 local terms energy: -657.320519 where: bonds (distance) C4'-P energy: -108.188 bonds (distance) P-C4' energy: -125.491 flat angles C4'-P-C4' energy: -131.476 flat angles P-C4'-P energy: -100.878 tors. eta vs tors. theta energy: -191.287 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: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2148.318380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.318380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.739820 (E_RNA) where: Base-Base interactions energy: -1501.648 where: short stacking energy: -626.899 Base-Backbone interact. energy: -2.658 local terms energy: -645.433307 where: bonds (distance) C4'-P energy: -111.505 bonds (distance) P-C4' energy: -111.330 flat angles C4'-P-C4' energy: -138.497 flat angles P-C4'-P energy: -92.926 tors. eta vs tors. theta energy: -191.175 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2079.868149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.868149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.470662 (E_RNA) where: Base-Base interactions energy: -1450.613 where: short stacking energy: -601.890 Base-Backbone interact. energy: -1.194 local terms energy: -629.663808 where: bonds (distance) C4'-P energy: -115.769 bonds (distance) P-C4' energy: -117.458 flat angles C4'-P-C4' energy: -130.319 flat angles P-C4'-P energy: -96.442 tors. eta vs tors. theta energy: -169.675 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2018.591223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.591223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.998402 (E_RNA) where: Base-Base interactions energy: -1408.744 where: short stacking energy: -595.250 Base-Backbone interact. energy: 0.157 local terms energy: -612.411350 where: bonds (distance) C4'-P energy: -110.722 bonds (distance) P-C4' energy: -113.501 flat angles C4'-P-C4' energy: -127.007 flat angles P-C4'-P energy: -83.216 tors. eta vs tors. theta energy: -177.964 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1930.721645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.721645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.642444 (E_RNA) where: Base-Base interactions energy: -1339.152 where: short stacking energy: -547.748 Base-Backbone interact. energy: 0.723 local terms energy: -594.212868 where: bonds (distance) C4'-P energy: -96.107 bonds (distance) P-C4' energy: -115.823 flat angles C4'-P-C4' energy: -122.799 flat angles P-C4'-P energy: -90.322 tors. eta vs tors. theta energy: -169.162 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1875.064729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.064729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.404255 (E_RNA) where: Base-Base interactions energy: -1303.765 where: short stacking energy: -535.897 Base-Backbone interact. energy: -2.515 local terms energy: -571.123957 where: bonds (distance) C4'-P energy: -99.177 bonds (distance) P-C4' energy: -94.515 flat angles C4'-P-C4' energy: -132.791 flat angles P-C4'-P energy: -93.438 tors. eta vs tors. theta energy: -151.203 Dist. restrs. and SS energy: 2.340 (S_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: 365 Temperature: 1.250000 Total energy: -1785.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.117841 (E_RNA) where: Base-Base interactions energy: -1229.765 where: short stacking energy: -511.213 Base-Backbone interact. energy: 2.609 local terms energy: -561.962373 where: bonds (distance) C4'-P energy: -90.203 bonds (distance) P-C4' energy: -116.920 flat angles C4'-P-C4' energy: -119.709 flat angles P-C4'-P energy: -86.603 tors. eta vs tors. theta energy: -148.529 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1659.063324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.063324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.165506 (E_RNA) where: Base-Base interactions energy: -1164.742 where: short stacking energy: -478.817 Base-Backbone interact. energy: 0.194 local terms energy: -498.617680 where: bonds (distance) C4'-P energy: -81.300 bonds (distance) P-C4' energy: -93.088 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -73.781 tors. eta vs tors. theta energy: -135.588 Dist. restrs. and SS energy: 4.102 (S_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: 365 Temperature: 1.350000 Total energy: -1642.424729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.424729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.364067 (E_RNA) where: Base-Base interactions energy: -1172.924 where: short stacking energy: -497.301 Base-Backbone interact. energy: -1.801 local terms energy: -475.639900 where: bonds (distance) C4'-P energy: -99.554 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -113.007 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -139.432 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2306.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.400215 (E_RNA) where: Base-Base interactions energy: -1599.900 where: short stacking energy: -670.037 Base-Backbone interact. energy: -2.314 local terms energy: -705.185934 where: bonds (distance) C4'-P energy: -118.174 bonds (distance) P-C4' energy: -135.231 flat angles C4'-P-C4' energy: -149.914 flat angles P-C4'-P energy: -103.149 tors. eta vs tors. theta energy: -198.719 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2236.115643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.115643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.351364 (E_RNA) where: Base-Base interactions energy: -1570.088 where: short stacking energy: -638.544 Base-Backbone interact. energy: -6.599 local terms energy: -661.663994 where: bonds (distance) C4'-P energy: -111.435 bonds (distance) P-C4' energy: -111.522 flat angles C4'-P-C4' energy: -139.450 flat angles P-C4'-P energy: -99.549 tors. eta vs tors. theta energy: -199.708 Dist. restrs. and SS energy: 2.236 (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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2187.553842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.553842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.069349 (E_RNA) where: Base-Base interactions energy: -1525.485 where: short stacking energy: -630.636 Base-Backbone interact. energy: -2.579 local terms energy: -662.004907 where: bonds (distance) C4'-P energy: -114.370 bonds (distance) P-C4' energy: -133.741 flat angles C4'-P-C4' energy: -145.823 flat angles P-C4'-P energy: -85.899 tors. eta vs tors. theta energy: -182.172 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2083.236240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.236240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.991538 (E_RNA) where: Base-Base interactions energy: -1444.625 where: short stacking energy: -609.512 Base-Backbone interact. energy: -2.184 local terms energy: -638.182678 where: bonds (distance) C4'-P energy: -108.577 bonds (distance) P-C4' energy: -106.980 flat angles C4'-P-C4' energy: -140.221 flat angles P-C4'-P energy: -97.989 tors. eta vs tors. theta energy: -184.415 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1996.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.696165 (E_RNA) where: Base-Base interactions energy: -1350.647 where: short stacking energy: -569.230 Base-Backbone interact. energy: -0.623 local terms energy: -647.425378 where: bonds (distance) C4'-P energy: -108.301 bonds (distance) P-C4' energy: -118.096 flat angles C4'-P-C4' energy: -145.558 flat angles P-C4'-P energy: -99.453 tors. eta vs tors. theta energy: -176.017 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1917.582944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.582944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.301858 (E_RNA) where: Base-Base interactions energy: -1349.785 where: short stacking energy: -555.625 Base-Backbone interact. energy: -0.836 local terms energy: -569.680892 where: bonds (distance) C4'-P energy: -113.516 bonds (distance) P-C4' energy: -88.077 flat angles C4'-P-C4' energy: -124.349 flat angles P-C4'-P energy: -71.889 tors. eta vs tors. theta energy: -171.849 Dist. restrs. and SS energy: 2.719 (S_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: 366 Temperature: 1.200000 Total energy: -1884.625057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.625057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.666426 (E_RNA) where: Base-Base interactions energy: -1319.544 where: short stacking energy: -549.816 Base-Backbone interact. energy: 1.628 local terms energy: -568.750476 where: bonds (distance) C4'-P energy: -93.580 bonds (distance) P-C4' energy: -108.858 flat angles C4'-P-C4' energy: -125.749 flat angles P-C4'-P energy: -87.795 tors. eta vs tors. theta energy: -152.769 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1780.977491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.977491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.733324 (E_RNA) where: Base-Base interactions energy: -1208.869 where: short stacking energy: -500.207 Base-Backbone interact. energy: -2.519 local terms energy: -575.344618 where: bonds (distance) C4'-P energy: -115.756 bonds (distance) P-C4' energy: -106.489 flat angles C4'-P-C4' energy: -126.516 flat angles P-C4'-P energy: -83.554 tors. eta vs tors. theta energy: -143.029 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1695.643397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.643397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.172808 (E_RNA) where: Base-Base interactions energy: -1160.646 where: short stacking energy: -476.475 Base-Backbone interact. energy: -1.228 local terms energy: -537.298722 where: bonds (distance) C4'-P energy: -94.459 bonds (distance) P-C4' energy: -120.236 flat angles C4'-P-C4' energy: -112.917 flat angles P-C4'-P energy: -64.994 tors. eta vs tors. theta energy: -144.693 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1637.266323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.266323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.450933 (E_RNA) where: Base-Base interactions energy: -1134.766 where: short stacking energy: -469.870 Base-Backbone interact. energy: -1.214 local terms energy: -505.471022 where: bonds (distance) C4'-P energy: -89.792 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -117.285 flat angles P-C4'-P energy: -76.694 tors. eta vs tors. theta energy: -137.008 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2316.554236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.554236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.151289 (E_RNA) where: Base-Base interactions energy: -1602.049 where: short stacking energy: -664.939 Base-Backbone interact. energy: -1.029 local terms energy: -715.074010 where: bonds (distance) C4'-P energy: -130.879 bonds (distance) P-C4' energy: -128.614 flat angles C4'-P-C4' energy: -150.024 flat angles P-C4'-P energy: -108.109 tors. eta vs tors. theta energy: -197.448 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2242.971056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.971056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.100752 (E_RNA) where: Base-Base interactions energy: -1548.432 where: short stacking energy: -654.424 Base-Backbone interact. energy: -2.230 local terms energy: -694.439089 where: bonds (distance) C4'-P energy: -126.976 bonds (distance) P-C4' energy: -126.722 flat angles C4'-P-C4' energy: -144.214 flat angles P-C4'-P energy: -106.497 tors. eta vs tors. theta energy: -190.030 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2174.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.619672 (E_RNA) where: Base-Base interactions energy: -1539.737 where: short stacking energy: -639.766 Base-Backbone interact. energy: 1.198 local terms energy: -638.080492 where: bonds (distance) C4'-P energy: -110.784 bonds (distance) P-C4' energy: -119.545 flat angles C4'-P-C4' energy: -136.031 flat angles P-C4'-P energy: -87.907 tors. eta vs tors. theta energy: -183.814 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2127.096096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.096096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.488201 (E_RNA) where: Base-Base interactions energy: -1475.658 where: short stacking energy: -618.168 Base-Backbone interact. energy: -3.677 local terms energy: -649.152832 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -116.054 flat angles C4'-P-C4' energy: -139.538 flat angles P-C4'-P energy: -93.902 tors. eta vs tors. theta energy: -188.706 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1979.837378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.837378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.450620 (E_RNA) where: Base-Base interactions energy: -1355.747 where: short stacking energy: -591.170 Base-Backbone interact. energy: -1.663 local terms energy: -625.041266 where: bonds (distance) C4'-P energy: -121.686 bonds (distance) P-C4' energy: -107.850 flat angles C4'-P-C4' energy: -129.113 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -180.540 Dist. restrs. and SS energy: 2.613 (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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1929.901768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.901768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.054910 (E_RNA) where: Base-Base interactions energy: -1340.765 where: short stacking energy: -563.405 Base-Backbone interact. energy: -2.084 local terms energy: -589.206442 where: bonds (distance) C4'-P energy: -99.934 bonds (distance) P-C4' energy: -116.400 flat angles C4'-P-C4' energy: -128.048 flat angles P-C4'-P energy: -76.097 tors. eta vs tors. theta energy: -168.727 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1913.626050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.626050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.762148 (E_RNA) where: Base-Base interactions energy: -1324.384 where: short stacking energy: -550.640 Base-Backbone interact. energy: 6.144 local terms energy: -598.522250 where: bonds (distance) C4'-P energy: -105.859 bonds (distance) P-C4' energy: -113.577 flat angles C4'-P-C4' energy: -120.348 flat angles P-C4'-P energy: -84.036 tors. eta vs tors. theta energy: -174.702 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1745.742229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.060771 (E_RNA) where: Base-Base interactions energy: -1219.156 where: short stacking energy: -502.788 Base-Backbone interact. energy: -2.460 local terms energy: -526.444524 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -111.810 flat angles C4'-P-C4' energy: -116.078 flat angles P-C4'-P energy: -74.820 tors. eta vs tors. theta energy: -140.015 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1733.032772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.032772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.482372 (E_RNA) where: Base-Base interactions energy: -1204.495 where: short stacking energy: -487.571 Base-Backbone interact. energy: 0.172 local terms energy: -531.159445 where: bonds (distance) C4'-P energy: -105.517 bonds (distance) P-C4' energy: -102.477 flat angles C4'-P-C4' energy: -117.282 flat angles P-C4'-P energy: -70.702 tors. eta vs tors. theta energy: -135.181 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1661.152663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.902444 (E_RNA) where: Base-Base interactions energy: -1142.982 where: short stacking energy: -478.177 Base-Backbone interact. energy: -0.427 local terms energy: -520.493388 where: bonds (distance) C4'-P energy: -91.966 bonds (distance) P-C4' energy: -111.729 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -128.437 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2276.738646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.738646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.576928 (E_RNA) where: Base-Base interactions energy: -1575.574 where: short stacking energy: -649.502 Base-Backbone interact. energy: -5.883 local terms energy: -697.119603 where: bonds (distance) C4'-P energy: -138.085 bonds (distance) P-C4' energy: -136.889 flat angles C4'-P-C4' energy: -142.782 flat angles P-C4'-P energy: -92.509 tors. eta vs tors. theta energy: -186.856 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2263.574447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.574447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.437673 (E_RNA) where: Base-Base interactions energy: -1590.412 where: short stacking energy: -656.737 Base-Backbone interact. energy: -2.212 local terms energy: -672.813434 where: bonds (distance) C4'-P energy: -116.979 bonds (distance) P-C4' energy: -133.103 flat angles C4'-P-C4' energy: -133.953 flat angles P-C4'-P energy: -91.321 tors. eta vs tors. theta energy: -197.459 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: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2205.963482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.963482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.200616 (E_RNA) where: Base-Base interactions energy: -1547.958 where: short stacking energy: -635.990 Base-Backbone interact. energy: -1.301 local terms energy: -657.941245 where: bonds (distance) C4'-P energy: -116.888 bonds (distance) P-C4' energy: -110.827 flat angles C4'-P-C4' energy: -139.410 flat angles P-C4'-P energy: -106.314 tors. eta vs tors. theta energy: -184.501 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2106.708014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.708014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.494859 (E_RNA) where: Base-Base interactions energy: -1488.979 where: short stacking energy: -637.057 Base-Backbone interact. energy: -1.560 local terms energy: -617.956035 where: bonds (distance) C4'-P energy: -109.310 bonds (distance) P-C4' energy: -104.093 flat angles C4'-P-C4' energy: -138.627 flat angles P-C4'-P energy: -78.647 tors. eta vs tors. theta energy: -187.279 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2035.132718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.960784 (E_RNA) where: Base-Base interactions energy: -1425.949 where: short stacking energy: -598.174 Base-Backbone interact. energy: 0.473 local terms energy: -613.484818 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -106.940 flat angles C4'-P-C4' energy: -124.210 flat angles P-C4'-P energy: -90.781 tors. eta vs tors. theta energy: -177.114 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1985.621771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.621771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.771496 (E_RNA) where: Base-Base interactions energy: -1362.803 where: short stacking energy: -575.503 Base-Backbone interact. energy: -0.939 local terms energy: -625.028983 where: bonds (distance) C4'-P energy: -115.128 bonds (distance) P-C4' energy: -122.966 flat angles C4'-P-C4' energy: -122.564 flat angles P-C4'-P energy: -96.464 tors. eta vs tors. theta energy: -167.907 Dist. restrs. and SS energy: 3.150 (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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1917.507643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.507643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.224914 (E_RNA) where: Base-Base interactions energy: -1341.019 where: short stacking energy: -575.356 Base-Backbone interact. energy: 1.078 local terms energy: -580.284209 where: bonds (distance) C4'-P energy: -107.338 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -128.669 flat angles P-C4'-P energy: -86.401 tors. eta vs tors. theta energy: -156.235 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1741.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.297142 (E_RNA) where: Base-Base interactions energy: -1248.803 where: short stacking energy: -512.630 Base-Backbone interact. energy: -1.124 local terms energy: -493.370359 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -84.367 flat angles C4'-P-C4' energy: -125.297 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -151.090 Dist. restrs. and SS energy: 2.244 (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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1702.554235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.554235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.639290 (E_RNA) where: Base-Base interactions energy: -1162.223 where: short stacking energy: -485.077 Base-Backbone interact. energy: -0.787 local terms energy: -542.629072 where: bonds (distance) C4'-P energy: -103.641 bonds (distance) P-C4' energy: -102.188 flat angles C4'-P-C4' energy: -125.276 flat angles P-C4'-P energy: -77.206 tors. eta vs tors. theta energy: -134.318 Dist. restrs. and SS energy: 3.085 (S_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: 368 Temperature: 1.350000 Total energy: -1629.910234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.910234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.314780 (E_RNA) where: Base-Base interactions energy: -1124.136 where: short stacking energy: -456.554 Base-Backbone interact. energy: -1.836 local terms energy: -507.342246 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -110.874 flat angles C4'-P-C4' energy: -119.703 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -124.507 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2263.249752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.249752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.990270 (E_RNA) where: Base-Base interactions energy: -1572.002 where: short stacking energy: -656.927 Base-Backbone interact. energy: -6.913 local terms energy: -686.075392 where: bonds (distance) C4'-P energy: -121.327 bonds (distance) P-C4' energy: -119.517 flat angles C4'-P-C4' energy: -143.585 flat angles P-C4'-P energy: -100.273 tors. eta vs tors. theta energy: -201.374 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2256.794297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.794297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.977905 (E_RNA) where: Base-Base interactions energy: -1573.941 where: short stacking energy: -666.032 Base-Backbone interact. energy: -4.725 local terms energy: -679.312170 where: bonds (distance) C4'-P energy: -135.202 bonds (distance) P-C4' energy: -124.686 flat angles C4'-P-C4' energy: -136.593 flat angles P-C4'-P energy: -81.095 tors. eta vs tors. theta energy: -201.736 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2170.446937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.446937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.886576 (E_RNA) where: Base-Base interactions energy: -1489.997 where: short stacking energy: -628.967 Base-Backbone interact. energy: -0.606 local terms energy: -683.283112 where: bonds (distance) C4'-P energy: -133.310 bonds (distance) P-C4' energy: -121.183 flat angles C4'-P-C4' energy: -137.117 flat angles P-C4'-P energy: -103.181 tors. eta vs tors. theta energy: -188.492 Dist. restrs. and SS energy: 3.440 (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: 369 Temperature: 1.050000 Total energy: -2101.923187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.923187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.145319 (E_RNA) where: Base-Base interactions energy: -1442.457 where: short stacking energy: -632.763 Base-Backbone interact. energy: -1.979 local terms energy: -659.709201 where: bonds (distance) C4'-P energy: -118.955 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -136.984 flat angles P-C4'-P energy: -92.076 tors. eta vs tors. theta energy: -185.596 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2013.157493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.157493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.951777 (E_RNA) where: Base-Base interactions energy: -1399.125 where: short stacking energy: -592.321 Base-Backbone interact. energy: -1.827 local terms energy: -614.000121 where: bonds (distance) C4'-P energy: -113.021 bonds (distance) P-C4' energy: -113.297 flat angles C4'-P-C4' energy: -128.510 flat angles P-C4'-P energy: -84.679 tors. eta vs tors. theta energy: -174.494 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1930.235238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.235238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.729706 (E_RNA) where: Base-Base interactions energy: -1331.749 where: short stacking energy: -564.724 Base-Backbone interact. energy: 2.408 local terms energy: -603.389440 where: bonds (distance) C4'-P energy: -102.867 bonds (distance) P-C4' energy: -119.354 flat angles C4'-P-C4' energy: -130.343 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -165.343 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1906.670767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.610083 (E_RNA) where: Base-Base interactions energy: -1316.747 where: short stacking energy: -551.067 Base-Backbone interact. energy: 0.200 local terms energy: -592.062820 where: bonds (distance) C4'-P energy: -106.950 bonds (distance) P-C4' energy: -102.299 flat angles C4'-P-C4' energy: -125.840 flat angles P-C4'-P energy: -88.128 tors. eta vs tors. theta energy: -168.846 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1727.987600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.987600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.118395 (E_RNA) where: Base-Base interactions energy: -1185.536 where: short stacking energy: -501.335 Base-Backbone interact. energy: -0.597 local terms energy: -550.985837 where: bonds (distance) C4'-P energy: -101.767 bonds (distance) P-C4' energy: -103.229 flat angles C4'-P-C4' energy: -131.107 flat angles P-C4'-P energy: -79.320 tors. eta vs tors. theta energy: -135.563 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1757.557724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.557724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.218394 (E_RNA) where: Base-Base interactions energy: -1214.628 where: short stacking energy: -505.197 Base-Backbone interact. energy: -0.910 local terms energy: -544.680343 where: bonds (distance) C4'-P energy: -106.352 bonds (distance) P-C4' energy: -97.700 flat angles C4'-P-C4' energy: -114.528 flat angles P-C4'-P energy: -75.674 tors. eta vs tors. theta energy: -150.427 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1636.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.535989 (E_RNA) where: Base-Base interactions energy: -1119.521 where: short stacking energy: -465.479 Base-Backbone interact. energy: 3.400 local terms energy: -523.415683 where: bonds (distance) C4'-P energy: -105.645 bonds (distance) P-C4' energy: -113.635 flat angles C4'-P-C4' energy: -112.329 flat angles P-C4'-P energy: -73.888 tors. eta vs tors. theta energy: -117.917 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. 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: -2287.954382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.954382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.731566 (E_RNA) where: Base-Base interactions energy: -1602.356 where: short stacking energy: -662.239 Base-Backbone interact. energy: -2.463 local terms energy: -684.913273 where: bonds (distance) C4'-P energy: -122.050 bonds (distance) P-C4' energy: -123.616 flat angles C4'-P-C4' energy: -141.759 flat angles P-C4'-P energy: -103.413 tors. eta vs tors. theta energy: -194.075 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2251.880047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.880047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.520725 (E_RNA) where: Base-Base interactions energy: -1561.303 where: short stacking energy: -651.228 Base-Backbone interact. energy: -1.984 local terms energy: -690.233476 where: bonds (distance) C4'-P energy: -132.216 bonds (distance) P-C4' energy: -131.902 flat angles C4'-P-C4' energy: -138.517 flat angles P-C4'-P energy: -95.668 tors. eta vs tors. theta energy: -191.930 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2191.856177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.856177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.425788 (E_RNA) where: Base-Base interactions energy: -1517.791 where: short stacking energy: -627.809 Base-Backbone interact. energy: -7.764 local terms energy: -668.870242 where: bonds (distance) C4'-P energy: -111.269 bonds (distance) P-C4' energy: -123.069 flat angles C4'-P-C4' energy: -140.997 flat angles P-C4'-P energy: -96.932 tors. eta vs tors. theta energy: -196.602 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2121.559280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.559280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.064969 (E_RNA) where: Base-Base interactions energy: -1495.185 where: short stacking energy: -637.078 Base-Backbone interact. energy: -0.606 local terms energy: -627.273769 where: bonds (distance) C4'-P energy: -102.713 bonds (distance) P-C4' energy: -110.610 flat angles C4'-P-C4' energy: -145.334 flat angles P-C4'-P energy: -85.566 tors. eta vs tors. theta energy: -183.051 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1994.048770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.048770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.968982 (E_RNA) where: Base-Base interactions energy: -1350.513 where: short stacking energy: -551.040 Base-Backbone interact. energy: -2.116 local terms energy: -643.340539 where: bonds (distance) C4'-P energy: -122.269 bonds (distance) P-C4' energy: -120.528 flat angles C4'-P-C4' energy: -127.538 flat angles P-C4'-P energy: -93.595 tors. eta vs tors. theta energy: -179.410 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1947.123917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.123917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.588710 (E_RNA) where: Base-Base interactions energy: -1333.657 where: short stacking energy: -551.530 Base-Backbone interact. energy: 1.046 local terms energy: -615.977706 where: bonds (distance) C4'-P energy: -105.898 bonds (distance) P-C4' energy: -113.057 flat angles C4'-P-C4' energy: -126.394 flat angles P-C4'-P energy: -98.954 tors. eta vs tors. theta energy: -171.674 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1878.959318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.959318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.516431 (E_RNA) where: Base-Base interactions energy: -1330.319 where: short stacking energy: -557.199 Base-Backbone interact. energy: -1.745 local terms energy: -549.452446 where: bonds (distance) C4'-P energy: -104.617 bonds (distance) P-C4' energy: -102.224 flat angles C4'-P-C4' energy: -111.871 flat angles P-C4'-P energy: -75.567 tors. eta vs tors. theta energy: -155.173 Dist. restrs. and SS energy: 2.557 (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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1763.504817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.504817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.808265 (E_RNA) where: Base-Base interactions energy: -1212.192 where: short stacking energy: -494.078 Base-Backbone interact. energy: 0.763 local terms energy: -557.378571 where: bonds (distance) C4'-P energy: -96.740 bonds (distance) P-C4' energy: -113.800 flat angles C4'-P-C4' energy: -123.303 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -155.835 Dist. restrs. and SS energy: 5.303 (S_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: 370 Temperature: 1.300000 Total energy: -1687.479936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.479936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.007593 (E_RNA) where: Base-Base interactions energy: -1164.613 where: short stacking energy: -473.065 Base-Backbone interact. energy: -1.995 local terms energy: -524.400294 where: bonds (distance) C4'-P energy: -98.404 bonds (distance) P-C4' energy: -118.981 flat angles C4'-P-C4' energy: -125.811 flat angles P-C4'-P energy: -62.045 tors. eta vs tors. theta energy: -119.158 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1687.858443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.858443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.275862 (E_RNA) where: Base-Base interactions energy: -1177.792 where: short stacking energy: -497.341 Base-Backbone interact. energy: 2.486 local terms energy: -514.970497 where: bonds (distance) C4'-P energy: -81.037 bonds (distance) P-C4' energy: -96.790 flat angles C4'-P-C4' energy: -117.254 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -147.703 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2318.373158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.373158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.860619 (E_RNA) where: Base-Base interactions energy: -1607.918 where: short stacking energy: -679.895 Base-Backbone interact. energy: 0.668 local terms energy: -712.610506 where: bonds (distance) C4'-P energy: -133.348 bonds (distance) P-C4' energy: -129.164 flat angles C4'-P-C4' energy: -146.508 flat angles P-C4'-P energy: -97.946 tors. eta vs tors. theta energy: -205.645 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2222.000593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.000593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.157904 (E_RNA) where: Base-Base interactions energy: -1533.598 where: short stacking energy: -641.979 Base-Backbone interact. energy: -3.781 local terms energy: -685.778647 where: bonds (distance) C4'-P energy: -131.528 bonds (distance) P-C4' energy: -132.959 flat angles C4'-P-C4' energy: -143.606 flat angles P-C4'-P energy: -81.248 tors. eta vs tors. theta energy: -196.438 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2203.237668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.237668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.844337 (E_RNA) where: Base-Base interactions energy: -1550.832 where: short stacking energy: -648.687 Base-Backbone interact. energy: -0.624 local terms energy: -654.387849 where: bonds (distance) C4'-P energy: -114.874 bonds (distance) P-C4' energy: -113.790 flat angles C4'-P-C4' energy: -131.257 flat angles P-C4'-P energy: -99.983 tors. eta vs tors. theta energy: -194.484 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2130.574572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.574572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.161847 (E_RNA) where: Base-Base interactions energy: -1478.842 where: short stacking energy: -642.052 Base-Backbone interact. energy: 0.068 local terms energy: -654.387562 where: bonds (distance) C4'-P energy: -111.699 bonds (distance) P-C4' energy: -121.442 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -87.035 tors. eta vs tors. theta energy: -198.492 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2022.402168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.402168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.210214 (E_RNA) where: Base-Base interactions energy: -1378.288 where: short stacking energy: -596.328 Base-Backbone interact. energy: -1.785 local terms energy: -644.137158 where: bonds (distance) C4'-P energy: -118.849 bonds (distance) P-C4' energy: -120.895 flat angles C4'-P-C4' energy: -136.697 flat angles P-C4'-P energy: -89.143 tors. eta vs tors. theta energy: -178.552 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: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1971.260784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.260784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.567753 (E_RNA) where: Base-Base interactions energy: -1357.207 where: short stacking energy: -577.215 Base-Backbone interact. energy: -3.699 local terms energy: -612.661777 where: bonds (distance) C4'-P energy: -110.929 bonds (distance) P-C4' energy: -107.152 flat angles C4'-P-C4' energy: -131.535 flat angles P-C4'-P energy: -90.465 tors. eta vs tors. theta energy: -172.581 Dist. restrs. and SS energy: 2.307 (S_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: -1898.468073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.468073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.970561 (E_RNA) where: Base-Base interactions energy: -1303.811 where: short stacking energy: -557.493 Base-Backbone interact. energy: -1.916 local terms energy: -596.244347 where: bonds (distance) C4'-P energy: -118.502 bonds (distance) P-C4' energy: -116.407 flat angles C4'-P-C4' energy: -127.488 flat angles P-C4'-P energy: -80.647 tors. eta vs tors. theta energy: -153.199 Dist. restrs. and SS energy: 3.502 (S_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: -1770.260112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.260112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.695655 (E_RNA) where: Base-Base interactions energy: -1217.651 where: short stacking energy: -499.645 Base-Backbone interact. energy: -0.610 local terms energy: -554.434653 where: bonds (distance) C4'-P energy: -100.232 bonds (distance) P-C4' energy: -114.025 flat angles C4'-P-C4' energy: -115.317 flat angles P-C4'-P energy: -84.020 tors. eta vs tors. theta energy: -140.841 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1716.182875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.182875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.648024 (E_RNA) where: Base-Base interactions energy: -1204.245 where: short stacking energy: -490.457 Base-Backbone interact. energy: -3.240 local terms energy: -511.162926 where: bonds (distance) C4'-P energy: -95.779 bonds (distance) P-C4' energy: -101.384 flat angles C4'-P-C4' energy: -113.620 flat angles P-C4'-P energy: -69.604 tors. eta vs tors. theta energy: -130.776 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1685.175052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.175052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.779570 (E_RNA) where: Base-Base interactions energy: -1150.025 where: short stacking energy: -498.262 Base-Backbone interact. energy: -4.744 local terms energy: -534.010706 where: bonds (distance) C4'-P energy: -90.253 bonds (distance) P-C4' energy: -113.168 flat angles C4'-P-C4' energy: -121.077 flat angles P-C4'-P energy: -78.121 tors. eta vs tors. theta energy: -131.392 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2287.921689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.921689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.603477 (E_RNA) where: Base-Base interactions energy: -1591.165 where: short stacking energy: -660.794 Base-Backbone interact. energy: -4.321 local terms energy: -694.117156 where: bonds (distance) C4'-P energy: -123.925 bonds (distance) P-C4' energy: -122.715 flat angles C4'-P-C4' energy: -142.503 flat angles P-C4'-P energy: -100.204 tors. eta vs tors. theta energy: -204.770 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2211.839526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.839526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.292668 (E_RNA) where: Base-Base interactions energy: -1532.877 where: short stacking energy: -651.336 Base-Backbone interact. energy: -4.300 local terms energy: -676.115334 where: bonds (distance) C4'-P energy: -124.058 bonds (distance) P-C4' energy: -117.810 flat angles C4'-P-C4' energy: -148.918 flat angles P-C4'-P energy: -97.715 tors. eta vs tors. theta energy: -187.614 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2165.157377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.157377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.297391 (E_RNA) where: Base-Base interactions energy: -1512.396 where: short stacking energy: -628.898 Base-Backbone interact. energy: -3.984 local terms energy: -650.917774 where: bonds (distance) C4'-P energy: -120.861 bonds (distance) P-C4' energy: -132.864 flat angles C4'-P-C4' energy: -129.278 flat angles P-C4'-P energy: -81.530 tors. eta vs tors. theta energy: -186.385 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2092.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.079481 (E_RNA) where: Base-Base interactions energy: -1450.579 where: short stacking energy: -634.576 Base-Backbone interact. energy: -2.425 local terms energy: -642.075156 where: bonds (distance) C4'-P energy: -101.898 bonds (distance) P-C4' energy: -109.421 flat angles C4'-P-C4' energy: -137.903 flat angles P-C4'-P energy: -111.447 tors. eta vs tors. theta energy: -181.406 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2012.686679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.686679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.576894 (E_RNA) where: Base-Base interactions energy: -1400.679 where: short stacking energy: -593.572 Base-Backbone interact. energy: -1.984 local terms energy: -612.914488 where: bonds (distance) C4'-P energy: -116.834 bonds (distance) P-C4' energy: -111.608 flat angles C4'-P-C4' energy: -121.638 flat angles P-C4'-P energy: -80.323 tors. eta vs tors. theta energy: -182.512 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1944.304679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.304679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.929600 (E_RNA) where: Base-Base interactions energy: -1371.495 where: short stacking energy: -592.163 Base-Backbone interact. energy: 0.322 local terms energy: -574.756293 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -97.614 flat angles C4'-P-C4' energy: -126.898 flat angles P-C4'-P energy: -68.026 tors. eta vs tors. theta energy: -172.519 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1916.788204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.788204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.406128 (E_RNA) where: Base-Base interactions energy: -1326.144 where: short stacking energy: -560.510 Base-Backbone interact. energy: -2.875 local terms energy: -590.386495 where: bonds (distance) C4'-P energy: -114.868 bonds (distance) P-C4' energy: -96.378 flat angles C4'-P-C4' energy: -126.225 flat angles P-C4'-P energy: -82.727 tors. eta vs tors. theta energy: -170.189 Dist. restrs. and SS energy: 2.618 (S_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: -1737.865956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.865956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.410273 (E_RNA) where: Base-Base interactions energy: -1208.247 where: short stacking energy: -521.168 Base-Backbone interact. energy: 5.542 local terms energy: -536.705931 where: bonds (distance) C4'-P energy: -99.148 bonds (distance) P-C4' energy: -80.968 flat angles C4'-P-C4' energy: -122.239 flat angles P-C4'-P energy: -83.999 tors. eta vs tors. theta energy: -150.350 Dist. restrs. and SS energy: 1.544 (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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1709.469454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.469454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.265673 (E_RNA) where: Base-Base interactions energy: -1193.556 where: short stacking energy: -477.295 Base-Backbone interact. energy: -1.454 local terms energy: -517.255597 where: bonds (distance) C4'-P energy: -91.729 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -104.462 flat angles P-C4'-P energy: -83.490 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1684.888780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.888780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.535388 (E_RNA) where: Base-Base interactions energy: -1165.600 where: short stacking energy: -483.102 Base-Backbone interact. energy: 7.299 local terms energy: -530.234386 where: bonds (distance) C4'-P energy: -115.761 bonds (distance) P-C4' energy: -96.057 flat angles C4'-P-C4' energy: -116.510 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -138.528 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2305.926260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.926260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.706296 (E_RNA) where: Base-Base interactions energy: -1623.917 where: short stacking energy: -671.053 Base-Backbone interact. energy: -2.540 local terms energy: -681.248900 where: bonds (distance) C4'-P energy: -121.242 bonds (distance) P-C4' energy: -114.348 flat angles C4'-P-C4' energy: -147.226 flat angles P-C4'-P energy: -92.525 tors. eta vs tors. theta energy: -205.908 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2234.645857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.645857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.803505 (E_RNA) where: Base-Base interactions energy: -1535.588 where: short stacking energy: -656.997 Base-Backbone interact. energy: -0.854 local terms energy: -700.361249 where: bonds (distance) C4'-P energy: -130.666 bonds (distance) P-C4' energy: -128.672 flat angles C4'-P-C4' energy: -139.472 flat angles P-C4'-P energy: -103.992 tors. eta vs tors. theta energy: -197.560 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2204.270085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.270085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.549114 (E_RNA) where: Base-Base interactions energy: -1532.010 where: short stacking energy: -651.858 Base-Backbone interact. energy: -1.641 local terms energy: -671.898035 where: bonds (distance) C4'-P energy: -116.392 bonds (distance) P-C4' energy: -127.542 flat angles C4'-P-C4' energy: -141.031 flat angles P-C4'-P energy: -93.338 tors. eta vs tors. theta energy: -193.595 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2093.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.603185 (E_RNA) where: Base-Base interactions energy: -1435.321 where: short stacking energy: -621.152 Base-Backbone interact. energy: 3.356 local terms energy: -663.638068 where: bonds (distance) C4'-P energy: -119.018 bonds (distance) P-C4' energy: -125.470 flat angles C4'-P-C4' energy: -133.485 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -190.096 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2034.739637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.739637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.742240 (E_RNA) where: Base-Base interactions energy: -1398.498 where: short stacking energy: -616.467 Base-Backbone interact. energy: 1.111 local terms energy: -640.355621 where: bonds (distance) C4'-P energy: -112.731 bonds (distance) P-C4' energy: -109.813 flat angles C4'-P-C4' energy: -135.795 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -191.217 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1940.391853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.391853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.632837 (E_RNA) where: Base-Base interactions energy: -1359.575 where: short stacking energy: -573.111 Base-Backbone interact. energy: -4.874 local terms energy: -579.183370 where: bonds (distance) C4'-P energy: -98.287 bonds (distance) P-C4' energy: -106.611 flat angles C4'-P-C4' energy: -131.975 flat angles P-C4'-P energy: -76.624 tors. eta vs tors. theta energy: -165.685 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1877.933501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.933501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.753543 (E_RNA) where: Base-Base interactions energy: -1302.776 where: short stacking energy: -560.983 Base-Backbone interact. energy: -0.835 local terms energy: -577.143128 where: bonds (distance) C4'-P energy: -103.335 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -127.970 flat angles P-C4'-P energy: -69.360 tors. eta vs tors. theta energy: -175.485 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1766.122328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.122328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.612979 (E_RNA) where: Base-Base interactions energy: -1212.315 where: short stacking energy: -511.304 Base-Backbone interact. energy: -2.544 local terms energy: -553.754674 where: bonds (distance) C4'-P energy: -90.124 bonds (distance) P-C4' energy: -109.961 flat angles C4'-P-C4' energy: -126.168 flat angles P-C4'-P energy: -78.981 tors. eta vs tors. theta energy: -148.522 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1719.233397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.233397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.357347 (E_RNA) where: Base-Base interactions energy: -1188.642 where: short stacking energy: -478.908 Base-Backbone interact. energy: -0.688 local terms energy: -534.027823 where: bonds (distance) C4'-P energy: -105.661 bonds (distance) P-C4' energy: -115.013 flat angles C4'-P-C4' energy: -121.741 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -127.477 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1672.759220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.759220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.535821 (E_RNA) where: Base-Base interactions energy: -1186.454 where: short stacking energy: -502.066 Base-Backbone interact. energy: -0.661 local terms energy: -487.420186 where: bonds (distance) C4'-P energy: -87.882 bonds (distance) P-C4' energy: -101.226 flat angles C4'-P-C4' energy: -108.582 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -129.442 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2314.054260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.054260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.432207 (E_RNA) where: Base-Base interactions energy: -1610.178 where: short stacking energy: -697.293 Base-Backbone interact. energy: -4.537 local terms energy: -700.716770 where: bonds (distance) C4'-P energy: -118.397 bonds (distance) P-C4' energy: -142.778 flat angles C4'-P-C4' energy: -136.142 flat angles P-C4'-P energy: -93.238 tors. eta vs tors. theta energy: -210.162 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2221.480377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.480377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.032458 (E_RNA) where: Base-Base interactions energy: -1564.972 where: short stacking energy: -641.353 Base-Backbone interact. energy: -2.172 local terms energy: -655.888633 where: bonds (distance) C4'-P energy: -115.718 bonds (distance) P-C4' energy: -107.886 flat angles C4'-P-C4' energy: -135.554 flat angles P-C4'-P energy: -99.977 tors. eta vs tors. theta energy: -196.754 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2178.248807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.248807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.673046 (E_RNA) where: Base-Base interactions energy: -1499.069 where: short stacking energy: -628.263 Base-Backbone interact. energy: -1.927 local terms energy: -679.677900 where: bonds (distance) C4'-P energy: -120.499 bonds (distance) P-C4' energy: -131.197 flat angles C4'-P-C4' energy: -139.528 flat angles P-C4'-P energy: -97.280 tors. eta vs tors. theta energy: -191.174 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2110.222303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.222303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.236021 (E_RNA) where: Base-Base interactions energy: -1473.683 where: short stacking energy: -627.281 Base-Backbone interact. energy: 0.792 local terms energy: -639.345047 where: bonds (distance) C4'-P energy: -118.724 bonds (distance) P-C4' energy: -105.464 flat angles C4'-P-C4' energy: -133.130 flat angles P-C4'-P energy: -92.620 tors. eta vs tors. theta energy: -189.407 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1983.785040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.785040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.098515 (E_RNA) where: Base-Base interactions energy: -1364.584 where: short stacking energy: -569.460 Base-Backbone interact. energy: -4.027 local terms energy: -617.487483 where: bonds (distance) C4'-P energy: -100.350 bonds (distance) P-C4' energy: -113.087 flat angles C4'-P-C4' energy: -134.903 flat angles P-C4'-P energy: -96.301 tors. eta vs tors. theta energy: -172.845 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1963.806837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.806837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.662388 (E_RNA) where: Base-Base interactions energy: -1342.052 where: short stacking energy: -585.752 Base-Backbone interact. energy: -3.215 local terms energy: -620.395031 where: bonds (distance) C4'-P energy: -119.862 bonds (distance) P-C4' energy: -119.876 flat angles C4'-P-C4' energy: -133.302 flat angles P-C4'-P energy: -77.490 tors. eta vs tors. theta energy: -169.865 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1842.597877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.597877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.029465 (E_RNA) where: Base-Base interactions energy: -1259.383 where: short stacking energy: -515.389 Base-Backbone interact. energy: -2.583 local terms energy: -583.063339 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -108.987 flat angles C4'-P-C4' energy: -122.915 flat angles P-C4'-P energy: -83.993 tors. eta vs tors. theta energy: -156.217 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1835.241536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.241536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.702569 (E_RNA) where: Base-Base interactions energy: -1305.246 where: short stacking energy: -537.283 Base-Backbone interact. energy: -3.859 local terms energy: -528.597268 where: bonds (distance) C4'-P energy: -93.395 bonds (distance) P-C4' energy: -83.763 flat angles C4'-P-C4' energy: -124.039 flat angles P-C4'-P energy: -73.348 tors. eta vs tors. theta energy: -154.052 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1713.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.911365 (E_RNA) where: Base-Base interactions energy: -1183.768 where: short stacking energy: -489.077 Base-Backbone interact. energy: -0.645 local terms energy: -531.498154 where: bonds (distance) C4'-P energy: -95.829 bonds (distance) P-C4' energy: -94.824 flat angles C4'-P-C4' energy: -116.475 flat angles P-C4'-P energy: -86.476 tors. eta vs tors. theta energy: -137.894 Dist. restrs. and SS energy: 2.491 (S_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: 374 Temperature: 1.350000 Total energy: -1643.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.043245 (E_RNA) where: Base-Base interactions energy: -1167.515 where: short stacking energy: -460.678 Base-Backbone interact. energy: -1.209 local terms energy: -477.318815 where: bonds (distance) C4'-P energy: -90.543 bonds (distance) P-C4' energy: -106.240 flat angles C4'-P-C4' energy: -101.324 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -122.283 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2293.627797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.627797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.147296 (E_RNA) where: Base-Base interactions energy: -1588.966 where: short stacking energy: -678.365 Base-Backbone interact. energy: -2.732 local terms energy: -703.449215 where: bonds (distance) C4'-P energy: -132.827 bonds (distance) P-C4' energy: -121.559 flat angles C4'-P-C4' energy: -147.613 flat angles P-C4'-P energy: -95.018 tors. eta vs tors. theta energy: -206.432 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2241.461414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.461414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.643982 (E_RNA) where: Base-Base interactions energy: -1563.735 where: short stacking energy: -664.847 Base-Backbone interact. energy: -3.819 local terms energy: -675.090048 where: bonds (distance) C4'-P energy: -121.409 bonds (distance) P-C4' energy: -122.888 flat angles C4'-P-C4' energy: -139.887 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -199.896 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2176.149462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.149462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.839605 (E_RNA) where: Base-Base interactions energy: -1522.134 where: short stacking energy: -649.944 Base-Backbone interact. energy: -5.047 local terms energy: -651.658902 where: bonds (distance) C4'-P energy: -124.850 bonds (distance) P-C4' energy: -121.169 flat angles C4'-P-C4' energy: -137.408 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -185.680 Dist. restrs. and SS energy: 2.690 (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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2080.406618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.406618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.501454 (E_RNA) where: Base-Base interactions energy: -1446.892 where: short stacking energy: -618.796 Base-Backbone interact. energy: -2.277 local terms energy: -633.332742 where: bonds (distance) C4'-P energy: -120.206 bonds (distance) P-C4' energy: -104.500 flat angles C4'-P-C4' energy: -128.317 flat angles P-C4'-P energy: -91.250 tors. eta vs tors. theta energy: -189.060 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2008.120462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.120462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.127095 (E_RNA) where: Base-Base interactions energy: -1356.088 where: short stacking energy: -590.898 Base-Backbone interact. energy: -2.307 local terms energy: -653.731822 where: bonds (distance) C4'-P energy: -124.128 bonds (distance) P-C4' energy: -127.724 flat angles C4'-P-C4' energy: -121.615 flat angles P-C4'-P energy: -92.704 tors. eta vs tors. theta energy: -187.560 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1934.758133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.758133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.455353 (E_RNA) where: Base-Base interactions energy: -1341.387 where: short stacking energy: -542.904 Base-Backbone interact. energy: 3.008 local terms energy: -599.076687 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -121.189 flat angles C4'-P-C4' energy: -125.045 flat angles P-C4'-P energy: -85.335 tors. eta vs tors. theta energy: -164.249 Dist. restrs. and SS energy: 2.697 (S_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: 375 Temperature: 1.200000 Total energy: -1841.591923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.591923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.341650 (E_RNA) where: Base-Base interactions energy: -1270.763 where: short stacking energy: -543.398 Base-Backbone interact. energy: 3.133 local terms energy: -576.711600 where: bonds (distance) C4'-P energy: -100.921 bonds (distance) P-C4' energy: -108.005 flat angles C4'-P-C4' energy: -128.627 flat angles P-C4'-P energy: -80.240 tors. eta vs tors. theta energy: -158.918 Dist. restrs. and SS energy: 2.750 (S_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: 375 Temperature: 1.250000 Total energy: -1824.306479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.306479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.788684 (E_RNA) where: Base-Base interactions energy: -1293.299 where: short stacking energy: -547.908 Base-Backbone interact. energy: -0.991 local terms energy: -532.498212 where: bonds (distance) C4'-P energy: -103.291 bonds (distance) P-C4' energy: -121.403 flat angles C4'-P-C4' energy: -96.537 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -153.149 Dist. restrs. and SS energy: 2.482 (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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1732.926482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.926482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.847773 (E_RNA) where: Base-Base interactions energy: -1232.458 where: short stacking energy: -508.488 Base-Backbone interact. energy: 1.793 local terms energy: -505.183234 where: bonds (distance) C4'-P energy: -88.634 bonds (distance) P-C4' energy: -102.383 flat angles C4'-P-C4' energy: -106.852 flat angles P-C4'-P energy: -68.562 tors. eta vs tors. theta energy: -138.753 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1633.842102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.842102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.202617 (E_RNA) where: Base-Base interactions energy: -1164.270 where: short stacking energy: -465.092 Base-Backbone interact. energy: -4.484 local terms energy: -468.448622 where: bonds (distance) C4'-P energy: -92.651 bonds (distance) P-C4' energy: -89.951 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -129.851 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2308.973960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.973960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.270274 (E_RNA) where: Base-Base interactions energy: -1635.352 where: short stacking energy: -676.653 Base-Backbone interact. energy: -2.055 local terms energy: -672.862670 where: bonds (distance) C4'-P energy: -129.988 bonds (distance) P-C4' energy: -97.344 flat angles C4'-P-C4' energy: -150.909 flat angles P-C4'-P energy: -91.717 tors. eta vs tors. theta energy: -202.905 Dist. restrs. and SS energy: 1.296 (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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2232.681215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.681215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.959065 (E_RNA) where: Base-Base interactions energy: -1555.813 where: short stacking energy: -640.422 Base-Backbone interact. energy: 1.225 local terms energy: -679.371613 where: bonds (distance) C4'-P energy: -123.958 bonds (distance) P-C4' energy: -115.089 flat angles C4'-P-C4' energy: -153.126 flat angles P-C4'-P energy: -95.919 tors. eta vs tors. theta energy: -191.280 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2199.636215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.636215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.962972 (E_RNA) where: Base-Base interactions energy: -1534.148 where: short stacking energy: -662.150 Base-Backbone interact. energy: -1.501 local terms energy: -666.314437 where: bonds (distance) C4'-P energy: -120.261 bonds (distance) P-C4' energy: -126.345 flat angles C4'-P-C4' energy: -142.282 flat angles P-C4'-P energy: -91.062 tors. eta vs tors. theta energy: -186.363 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: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2095.321822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.321822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.066145 (E_RNA) where: Base-Base interactions energy: -1474.827 where: short stacking energy: -627.373 Base-Backbone interact. energy: -1.381 local terms energy: -620.857802 where: bonds (distance) C4'-P energy: -125.015 bonds (distance) P-C4' energy: -115.520 flat angles C4'-P-C4' energy: -118.696 flat angles P-C4'-P energy: -82.211 tors. eta vs tors. theta energy: -179.416 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1973.070757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.070757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.906481 (E_RNA) where: Base-Base interactions energy: -1355.616 where: short stacking energy: -571.145 Base-Backbone interact. energy: -1.795 local terms energy: -617.494973 where: bonds (distance) C4'-P energy: -110.764 bonds (distance) P-C4' energy: -124.882 flat angles C4'-P-C4' energy: -132.487 flat angles P-C4'-P energy: -82.898 tors. eta vs tors. theta energy: -166.464 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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1976.020084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.020084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.613600 (E_RNA) where: Base-Base interactions energy: -1369.220 where: short stacking energy: -582.940 Base-Backbone interact. energy: -1.135 local terms energy: -610.258249 where: bonds (distance) C4'-P energy: -115.421 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -121.550 flat angles P-C4'-P energy: -81.102 tors. eta vs tors. theta energy: -165.422 Dist. restrs. and SS energy: 4.594 (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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1805.713581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.713581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.804364 (E_RNA) where: Base-Base interactions energy: -1244.329 where: short stacking energy: -517.437 Base-Backbone interact. energy: -1.616 local terms energy: -561.859283 where: bonds (distance) C4'-P energy: -111.153 bonds (distance) P-C4' energy: -104.467 flat angles C4'-P-C4' energy: -132.370 flat angles P-C4'-P energy: -74.767 tors. eta vs tors. theta energy: -139.103 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1784.761324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.761324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.660038 (E_RNA) where: Base-Base interactions energy: -1239.761 where: short stacking energy: -512.354 Base-Backbone interact. energy: -1.818 local terms energy: -545.080848 where: bonds (distance) C4'-P energy: -109.917 bonds (distance) P-C4' energy: -99.511 flat angles C4'-P-C4' energy: -126.983 flat angles P-C4'-P energy: -70.384 tors. eta vs tors. theta energy: -138.286 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1724.073624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.073624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.966111 (E_RNA) where: Base-Base interactions energy: -1209.997 where: short stacking energy: -499.634 Base-Backbone interact. energy: 2.055 local terms energy: -519.024577 where: bonds (distance) C4'-P energy: -96.346 bonds (distance) P-C4' energy: -99.771 flat angles C4'-P-C4' energy: -118.592 flat angles P-C4'-P energy: -72.215 tors. eta vs tors. theta energy: -132.100 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1636.958308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.958308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.868115 (E_RNA) where: Base-Base interactions energy: -1175.435 where: short stacking energy: -465.174 Base-Backbone interact. energy: -1.229 local terms energy: -463.204368 where: bonds (distance) C4'-P energy: -88.728 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -65.931 tors. eta vs tors. theta energy: -121.438 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. 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: -2314.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.041924 (E_RNA) where: Base-Base interactions energy: -1619.735 where: short stacking energy: -667.572 Base-Backbone interact. energy: -3.757 local terms energy: -692.549932 where: bonds (distance) C4'-P energy: -119.330 bonds (distance) P-C4' energy: -109.494 flat angles C4'-P-C4' energy: -150.920 flat angles P-C4'-P energy: -108.547 tors. eta vs tors. theta energy: -204.259 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2216.686655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.686655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.322630 (E_RNA) where: Base-Base interactions energy: -1538.604 where: short stacking energy: -629.625 Base-Backbone interact. energy: -1.443 local terms energy: -678.275482 where: bonds (distance) C4'-P energy: -112.789 bonds (distance) P-C4' energy: -124.059 flat angles C4'-P-C4' energy: -133.023 flat angles P-C4'-P energy: -107.075 tors. eta vs tors. theta energy: -201.329 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2173.235943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.235943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.627455 (E_RNA) where: Base-Base interactions energy: -1519.212 where: short stacking energy: -623.511 Base-Backbone interact. energy: -4.572 local terms energy: -653.843658 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -121.642 flat angles C4'-P-C4' energy: -125.833 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -187.383 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2118.749655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.749655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.693344 (E_RNA) where: Base-Base interactions energy: -1468.616 where: short stacking energy: -622.556 Base-Backbone interact. energy: -2.033 local terms energy: -650.044539 where: bonds (distance) C4'-P energy: -111.145 bonds (distance) P-C4' energy: -121.616 flat angles C4'-P-C4' energy: -134.811 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -194.180 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1966.132293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.132293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.659101 (E_RNA) where: Base-Base interactions energy: -1356.584 where: short stacking energy: -575.342 Base-Backbone interact. energy: 2.099 local terms energy: -614.174097 where: bonds (distance) C4'-P energy: -116.559 bonds (distance) P-C4' energy: -121.851 flat angles C4'-P-C4' energy: -134.741 flat angles P-C4'-P energy: -79.635 tors. eta vs tors. theta energy: -161.389 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1960.965174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.965174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.275376 (E_RNA) where: Base-Base interactions energy: -1357.906 where: short stacking energy: -578.925 Base-Backbone interact. energy: -2.961 local terms energy: -603.408366 where: bonds (distance) C4'-P energy: -99.373 bonds (distance) P-C4' energy: -110.764 flat angles C4'-P-C4' energy: -134.190 flat angles P-C4'-P energy: -85.374 tors. eta vs tors. theta energy: -173.708 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1825.115704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.115704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.212613 (E_RNA) where: Base-Base interactions energy: -1269.744 where: short stacking energy: -528.633 Base-Backbone interact. energy: -0.085 local terms energy: -557.383768 where: bonds (distance) C4'-P energy: -103.790 bonds (distance) P-C4' energy: -104.314 flat angles C4'-P-C4' energy: -119.147 flat angles P-C4'-P energy: -80.254 tors. eta vs tors. theta energy: -149.878 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1746.672975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.672975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.117022 (E_RNA) where: Base-Base interactions energy: -1221.247 where: short stacking energy: -492.474 Base-Backbone interact. energy: -3.583 local terms energy: -528.286990 where: bonds (distance) C4'-P energy: -88.276 bonds (distance) P-C4' energy: -106.445 flat angles C4'-P-C4' energy: -116.557 flat angles P-C4'-P energy: -74.281 tors. eta vs tors. theta energy: -142.728 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1693.174973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.174973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.948822 (E_RNA) where: Base-Base interactions energy: -1186.682 where: short stacking energy: -492.771 Base-Backbone interact. energy: -2.882 local terms energy: -506.384846 where: bonds (distance) C4'-P energy: -112.956 bonds (distance) P-C4' energy: -83.223 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -66.951 tors. eta vs tors. theta energy: -120.446 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1663.900215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.900215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.774755 (E_RNA) where: Base-Base interactions energy: -1173.883 where: short stacking energy: -461.955 Base-Backbone interact. energy: 3.066 local terms energy: -496.957880 where: bonds (distance) C4'-P energy: -89.857 bonds (distance) P-C4' energy: -89.987 flat angles C4'-P-C4' energy: -126.539 flat angles P-C4'-P energy: -62.296 tors. eta vs tors. theta energy: -128.279 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2321.077943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.077943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.955864 (E_RNA) where: Base-Base interactions energy: -1620.124 where: short stacking energy: -695.242 Base-Backbone interact. energy: -4.194 local terms energy: -698.637736 where: bonds (distance) C4'-P energy: -123.991 bonds (distance) P-C4' energy: -127.438 flat angles C4'-P-C4' energy: -146.791 flat angles P-C4'-P energy: -99.499 tors. eta vs tors. theta energy: -200.919 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2237.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.137034 (E_RNA) where: Base-Base interactions energy: -1540.815 where: short stacking energy: -650.685 Base-Backbone interact. energy: -4.491 local terms energy: -693.831836 where: bonds (distance) C4'-P energy: -119.939 bonds (distance) P-C4' energy: -131.833 flat angles C4'-P-C4' energy: -151.554 flat angles P-C4'-P energy: -90.479 tors. eta vs tors. theta energy: -200.028 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2165.485873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.485873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.338410 (E_RNA) where: Base-Base interactions energy: -1501.286 where: short stacking energy: -612.942 Base-Backbone interact. energy: -3.094 local terms energy: -662.958219 where: bonds (distance) C4'-P energy: -127.221 bonds (distance) P-C4' energy: -124.558 flat angles C4'-P-C4' energy: -138.348 flat angles P-C4'-P energy: -92.692 tors. eta vs tors. theta energy: -180.139 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2085.086566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.086566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.513323 (E_RNA) where: Base-Base interactions energy: -1438.066 where: short stacking energy: -616.948 Base-Backbone interact. energy: -2.190 local terms energy: -648.257465 where: bonds (distance) C4'-P energy: -109.343 bonds (distance) P-C4' energy: -122.128 flat angles C4'-P-C4' energy: -134.923 flat angles P-C4'-P energy: -90.080 tors. eta vs tors. theta energy: -191.784 Dist. restrs. and SS energy: 3.427 (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: 378 Temperature: 1.100000 Total energy: -2038.895370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.895370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.581194 (E_RNA) where: Base-Base interactions energy: -1424.497 where: short stacking energy: -606.048 Base-Backbone interact. energy: -1.366 local terms energy: -614.718075 where: bonds (distance) C4'-P energy: -98.426 bonds (distance) P-C4' energy: -112.634 flat angles C4'-P-C4' energy: -134.454 flat angles P-C4'-P energy: -81.570 tors. eta vs tors. theta energy: -187.634 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1919.320529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.320529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.030215 (E_RNA) where: Base-Base interactions energy: -1324.394 where: short stacking energy: -553.014 Base-Backbone interact. energy: -0.669 local terms energy: -596.966590 where: bonds (distance) C4'-P energy: -102.996 bonds (distance) P-C4' energy: -114.568 flat angles C4'-P-C4' energy: -126.203 flat angles P-C4'-P energy: -87.727 tors. eta vs tors. theta energy: -165.472 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1835.959109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.959109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.784447 (E_RNA) where: Base-Base interactions energy: -1266.867 where: short stacking energy: -529.608 Base-Backbone interact. energy: -1.889 local terms energy: -570.028768 where: bonds (distance) C4'-P energy: -98.489 bonds (distance) P-C4' energy: -102.185 flat angles C4'-P-C4' energy: -122.987 flat angles P-C4'-P energy: -85.874 tors. eta vs tors. theta energy: -160.494 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1726.333155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.333155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.506890 (E_RNA) where: Base-Base interactions energy: -1198.646 where: short stacking energy: -526.879 Base-Backbone interact. energy: 3.691 local terms energy: -534.552318 where: bonds (distance) C4'-P energy: -94.672 bonds (distance) P-C4' energy: -106.687 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -80.477 tors. eta vs tors. theta energy: -135.583 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1691.110039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.110039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.630545 (E_RNA) where: Base-Base interactions energy: -1186.037 where: short stacking energy: -477.027 Base-Backbone interact. energy: -4.674 local terms energy: -502.919236 where: bonds (distance) C4'-P energy: -110.846 bonds (distance) P-C4' energy: -87.617 flat angles C4'-P-C4' energy: -115.167 flat angles P-C4'-P energy: -72.275 tors. eta vs tors. theta energy: -117.015 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1662.575110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.575110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.390918 (E_RNA) where: Base-Base interactions energy: -1186.146 where: short stacking energy: -481.316 Base-Backbone interact. energy: 2.618 local terms energy: -480.863311 where: bonds (distance) C4'-P energy: -90.658 bonds (distance) P-C4' energy: -83.101 flat angles C4'-P-C4' energy: -106.867 flat angles P-C4'-P energy: -71.613 tors. eta vs tors. theta energy: -128.624 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2324.678977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.678977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.019387 (E_RNA) where: Base-Base interactions energy: -1641.463 where: short stacking energy: -668.222 Base-Backbone interact. energy: -2.536 local terms energy: -682.020462 where: bonds (distance) C4'-P energy: -121.401 bonds (distance) P-C4' energy: -118.392 flat angles C4'-P-C4' energy: -150.413 flat angles P-C4'-P energy: -93.467 tors. eta vs tors. theta energy: -198.348 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2233.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.360113 (E_RNA) where: Base-Base interactions energy: -1568.202 where: short stacking energy: -633.166 Base-Backbone interact. energy: -2.483 local terms energy: -664.674633 where: bonds (distance) C4'-P energy: -130.762 bonds (distance) P-C4' energy: -117.778 flat angles C4'-P-C4' energy: -138.950 flat angles P-C4'-P energy: -83.680 tors. eta vs tors. theta energy: -193.504 Dist. restrs. and SS energy: 1.408 (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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2177.481412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.481412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.590315 (E_RNA) where: Base-Base interactions energy: -1519.587 where: short stacking energy: -616.983 Base-Backbone interact. energy: -3.584 local terms energy: -656.419791 where: bonds (distance) C4'-P energy: -121.476 bonds (distance) P-C4' energy: -128.638 flat angles C4'-P-C4' energy: -123.172 flat angles P-C4'-P energy: -88.708 tors. eta vs tors. theta energy: -194.426 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2097.512572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.512572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.886403 (E_RNA) where: Base-Base interactions energy: -1465.465 where: short stacking energy: -621.794 Base-Backbone interact. energy: -1.540 local terms energy: -631.880995 where: bonds (distance) C4'-P energy: -98.833 bonds (distance) P-C4' energy: -113.499 flat angles C4'-P-C4' energy: -129.221 flat angles P-C4'-P energy: -99.927 tors. eta vs tors. theta energy: -190.401 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2009.315919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.315919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.728755 (E_RNA) where: Base-Base interactions energy: -1394.731 where: short stacking energy: -586.300 Base-Backbone interact. energy: 3.668 local terms energy: -620.666580 where: bonds (distance) C4'-P energy: -115.621 bonds (distance) P-C4' energy: -113.678 flat angles C4'-P-C4' energy: -123.873 flat angles P-C4'-P energy: -102.792 tors. eta vs tors. theta energy: -164.703 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1941.127771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.127771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.364388 (E_RNA) where: Base-Base interactions energy: -1351.349 where: short stacking energy: -573.373 Base-Backbone interact. energy: -1.991 local terms energy: -589.024301 where: bonds (distance) C4'-P energy: -106.463 bonds (distance) P-C4' energy: -110.770 flat angles C4'-P-C4' energy: -132.657 flat angles P-C4'-P energy: -71.089 tors. eta vs tors. theta energy: -168.045 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1840.661117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.661117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.326940 (E_RNA) where: Base-Base interactions energy: -1282.867 where: short stacking energy: -535.338 Base-Backbone interact. energy: 1.653 local terms energy: -562.112653 where: bonds (distance) C4'-P energy: -97.522 bonds (distance) P-C4' energy: -107.879 flat angles C4'-P-C4' energy: -125.692 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -153.517 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1783.593140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.593140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.864878 (E_RNA) where: Base-Base interactions energy: -1242.515 where: short stacking energy: -524.579 Base-Backbone interact. energy: -4.732 local terms energy: -539.618012 where: bonds (distance) C4'-P energy: -102.516 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -110.671 flat angles P-C4'-P energy: -81.435 tors. eta vs tors. theta energy: -129.664 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1726.643460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.643460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.743762 (E_RNA) where: Base-Base interactions energy: -1212.189 where: short stacking energy: -480.594 Base-Backbone interact. energy: -1.858 local terms energy: -515.697228 where: bonds (distance) C4'-P energy: -87.347 bonds (distance) P-C4' energy: -108.472 flat angles C4'-P-C4' energy: -105.913 flat angles P-C4'-P energy: -75.835 tors. eta vs tors. theta energy: -138.130 Dist. restrs. and SS energy: 3.100 (S_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: 379 Temperature: 1.350000 Total energy: -1641.237407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.237407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.542065 (E_RNA) where: Base-Base interactions energy: -1141.704 where: short stacking energy: -474.176 Base-Backbone interact. energy: -2.062 local terms energy: -500.776313 where: bonds (distance) C4'-P energy: -80.524 bonds (distance) P-C4' energy: -97.988 flat angles C4'-P-C4' energy: -112.773 flat angles P-C4'-P energy: -85.130 tors. eta vs tors. theta energy: -124.361 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2311.928677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.928677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.228909 (E_RNA) where: Base-Base interactions energy: -1625.246 where: short stacking energy: -683.743 Base-Backbone interact. energy: -1.594 local terms energy: -686.388686 where: bonds (distance) C4'-P energy: -133.105 bonds (distance) P-C4' energy: -122.101 flat angles C4'-P-C4' energy: -135.490 flat angles P-C4'-P energy: -95.067 tors. eta vs tors. theta energy: -200.627 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2242.377608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.377608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.605979 (E_RNA) where: Base-Base interactions energy: -1552.363 where: short stacking energy: -654.643 Base-Backbone interact. energy: -3.109 local terms energy: -691.134129 where: bonds (distance) C4'-P energy: -118.939 bonds (distance) P-C4' energy: -125.364 flat angles C4'-P-C4' energy: -145.958 flat angles P-C4'-P energy: -100.772 tors. eta vs tors. theta energy: -200.100 Dist. restrs. and SS energy: 4.228 (S_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: 380 Temperature: 1.000000 Total energy: -2161.328558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.328558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.453479 (E_RNA) where: Base-Base interactions energy: -1517.731 where: short stacking energy: -610.018 Base-Backbone interact. energy: -5.251 local terms energy: -639.471094 where: bonds (distance) C4'-P energy: -113.022 bonds (distance) P-C4' energy: -111.680 flat angles C4'-P-C4' energy: -139.976 flat angles P-C4'-P energy: -92.362 tors. eta vs tors. theta energy: -182.430 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2092.832063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.832063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.001071 (E_RNA) where: Base-Base interactions energy: -1462.786 where: short stacking energy: -625.291 Base-Backbone interact. energy: -1.142 local terms energy: -631.072916 where: bonds (distance) C4'-P energy: -110.129 bonds (distance) P-C4' energy: -108.057 flat angles C4'-P-C4' energy: -137.335 flat angles P-C4'-P energy: -91.676 tors. eta vs tors. theta energy: -183.875 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1981.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.237368 (E_RNA) where: Base-Base interactions energy: -1374.380 where: short stacking energy: -574.215 Base-Backbone interact. energy: -0.438 local terms energy: -608.419028 where: bonds (distance) C4'-P energy: -111.486 bonds (distance) P-C4' energy: -111.824 flat angles C4'-P-C4' energy: -129.672 flat angles P-C4'-P energy: -84.559 tors. eta vs tors. theta energy: -170.878 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1929.388053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.388053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.484763 (E_RNA) where: Base-Base interactions energy: -1340.936 where: short stacking energy: -570.071 Base-Backbone interact. energy: -3.751 local terms energy: -586.798449 where: bonds (distance) C4'-P energy: -90.302 bonds (distance) P-C4' energy: -120.653 flat angles C4'-P-C4' energy: -115.571 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -172.027 Dist. restrs. and SS energy: 2.097 (S_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: 380 Temperature: 1.200000 Total energy: -1822.730537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.730537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.372786 (E_RNA) where: Base-Base interactions energy: -1256.429 where: short stacking energy: -523.996 Base-Backbone interact. energy: -1.573 local terms energy: -568.371489 where: bonds (distance) C4'-P energy: -101.239 bonds (distance) P-C4' energy: -117.107 flat angles C4'-P-C4' energy: -123.022 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -164.705 Dist. restrs. and SS energy: 3.642 (S_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: -1786.192678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.192678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.885714 (E_RNA) where: Base-Base interactions energy: -1244.602 where: short stacking energy: -491.190 Base-Backbone interact. energy: -4.483 local terms energy: -538.800663 where: bonds (distance) C4'-P energy: -91.604 bonds (distance) P-C4' energy: -104.314 flat angles C4'-P-C4' energy: -115.061 flat angles P-C4'-P energy: -71.541 tors. eta vs tors. theta energy: -156.280 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1779.127935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.127935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.999524 (E_RNA) where: Base-Base interactions energy: -1230.818 where: short stacking energy: -530.310 Base-Backbone interact. energy: 1.052 local terms energy: -552.233963 where: bonds (distance) C4'-P energy: -98.774 bonds (distance) P-C4' energy: -109.849 flat angles C4'-P-C4' energy: -121.238 flat angles P-C4'-P energy: -75.601 tors. eta vs tors. theta energy: -146.772 Dist. restrs. and SS energy: 2.872 (S_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: 380 Temperature: 1.350000 Total energy: -1670.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.686558 (E_RNA) where: Base-Base interactions energy: -1165.254 where: short stacking energy: -468.667 Base-Backbone interact. energy: 3.595 local terms energy: -511.027005 where: bonds (distance) C4'-P energy: -100.303 bonds (distance) P-C4' energy: -91.460 flat angles C4'-P-C4' energy: -128.283 flat angles P-C4'-P energy: -62.328 tors. eta vs tors. theta energy: -128.654 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2320.313628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.963256 (E_RNA) where: Base-Base interactions energy: -1610.302 where: short stacking energy: -686.488 Base-Backbone interact. energy: -0.449 local terms energy: -711.212382 where: bonds (distance) C4'-P energy: -118.734 bonds (distance) P-C4' energy: -128.994 flat angles C4'-P-C4' energy: -150.544 flat angles P-C4'-P energy: -101.066 tors. eta vs tors. theta energy: -211.874 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2207.849738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.849738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.757635 (E_RNA) where: Base-Base interactions energy: -1536.698 where: short stacking energy: -642.488 Base-Backbone interact. energy: -2.380 local terms energy: -670.679085 where: bonds (distance) C4'-P energy: -112.295 bonds (distance) P-C4' energy: -130.787 flat angles C4'-P-C4' energy: -151.095 flat angles P-C4'-P energy: -88.704 tors. eta vs tors. theta energy: -187.797 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: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2204.362217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.362217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.412241 (E_RNA) where: Base-Base interactions energy: -1547.548 where: short stacking energy: -655.585 Base-Backbone interact. energy: -4.351 local terms energy: -654.513291 where: bonds (distance) C4'-P energy: -106.479 bonds (distance) P-C4' energy: -114.508 flat angles C4'-P-C4' energy: -142.981 flat angles P-C4'-P energy: -93.671 tors. eta vs tors. theta energy: -196.874 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2097.274424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.274424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.934609 (E_RNA) where: Base-Base interactions energy: -1460.148 where: short stacking energy: -610.208 Base-Backbone interact. energy: 0.190 local terms energy: -638.976610 where: bonds (distance) C4'-P energy: -108.963 bonds (distance) P-C4' energy: -110.956 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -87.883 tors. eta vs tors. theta energy: -193.170 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2012.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.066632 (E_RNA) where: Base-Base interactions energy: -1376.652 where: short stacking energy: -585.775 Base-Backbone interact. energy: -3.769 local terms energy: -634.646002 where: bonds (distance) C4'-P energy: -116.394 bonds (distance) P-C4' energy: -118.441 flat angles C4'-P-C4' energy: -131.175 flat angles P-C4'-P energy: -89.771 tors. eta vs tors. theta energy: -178.866 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1951.390639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.390639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.981193 (E_RNA) where: Base-Base interactions energy: -1366.147 where: short stacking energy: -573.694 Base-Backbone interact. energy: 1.622 local terms energy: -588.456654 where: bonds (distance) C4'-P energy: -104.916 bonds (distance) P-C4' energy: -97.007 flat angles C4'-P-C4' energy: -132.465 flat angles P-C4'-P energy: -87.053 tors. eta vs tors. theta energy: -167.016 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: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1798.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.243269 (E_RNA) where: Base-Base interactions energy: -1241.200 where: short stacking energy: -522.457 Base-Backbone interact. energy: -2.380 local terms energy: -557.663365 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -106.833 flat angles C4'-P-C4' energy: -108.562 flat angles P-C4'-P energy: -82.159 tors. eta vs tors. theta energy: -140.842 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1797.613828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.820750 (E_RNA) where: Base-Base interactions energy: -1276.722 where: short stacking energy: -521.474 Base-Backbone interact. energy: -1.327 local terms energy: -521.771868 where: bonds (distance) C4'-P energy: -94.250 bonds (distance) P-C4' energy: -100.695 flat angles C4'-P-C4' energy: -106.137 flat angles P-C4'-P energy: -70.258 tors. eta vs tors. theta energy: -150.433 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1782.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.656379 (E_RNA) where: Base-Base interactions energy: -1254.748 where: short stacking energy: -519.584 Base-Backbone interact. energy: -0.897 local terms energy: -531.011335 where: bonds (distance) C4'-P energy: -109.372 bonds (distance) P-C4' energy: -87.315 flat angles C4'-P-C4' energy: -113.484 flat angles P-C4'-P energy: -76.702 tors. eta vs tors. theta energy: -144.138 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1679.091609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.091609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.951952 (E_RNA) where: Base-Base interactions energy: -1157.870 where: short stacking energy: -485.133 Base-Backbone interact. energy: 1.581 local terms energy: -527.663413 where: bonds (distance) C4'-P energy: -77.833 bonds (distance) P-C4' energy: -106.112 flat angles C4'-P-C4' energy: -122.007 flat angles P-C4'-P energy: -70.775 tors. eta vs tors. theta energy: -150.936 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2293.375005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.375005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.038543 (E_RNA) where: Base-Base interactions energy: -1591.963 where: short stacking energy: -657.064 Base-Backbone interact. energy: -3.233 local terms energy: -699.841657 where: bonds (distance) C4'-P energy: -122.659 bonds (distance) P-C4' energy: -128.451 flat angles C4'-P-C4' energy: -145.614 flat angles P-C4'-P energy: -105.752 tors. eta vs tors. theta energy: -197.365 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2210.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.642182 (E_RNA) where: Base-Base interactions energy: -1542.876 where: short stacking energy: -629.302 Base-Backbone interact. energy: -3.464 local terms energy: -665.302188 where: bonds (distance) C4'-P energy: -115.612 bonds (distance) P-C4' energy: -124.328 flat angles C4'-P-C4' energy: -149.746 flat angles P-C4'-P energy: -86.864 tors. eta vs tors. theta energy: -188.753 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2194.525812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.405161 (E_RNA) where: Base-Base interactions energy: -1540.029 where: short stacking energy: -650.641 Base-Backbone interact. energy: -2.935 local terms energy: -654.441022 where: bonds (distance) C4'-P energy: -110.115 bonds (distance) P-C4' energy: -128.903 flat angles C4'-P-C4' energy: -138.615 flat angles P-C4'-P energy: -83.565 tors. eta vs tors. theta energy: -193.243 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2123.709926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.709926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.403938 (E_RNA) where: Base-Base interactions energy: -1481.656 where: short stacking energy: -631.763 Base-Backbone interact. energy: 0.749 local terms energy: -644.497134 where: bonds (distance) C4'-P energy: -114.816 bonds (distance) P-C4' energy: -114.244 flat angles C4'-P-C4' energy: -139.569 flat angles P-C4'-P energy: -86.042 tors. eta vs tors. theta energy: -189.826 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1954.767779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.283751 (E_RNA) where: Base-Base interactions energy: -1348.726 where: short stacking energy: -553.643 Base-Backbone interact. energy: -0.076 local terms energy: -607.481707 where: bonds (distance) C4'-P energy: -110.286 bonds (distance) P-C4' energy: -112.069 flat angles C4'-P-C4' energy: -142.304 flat angles P-C4'-P energy: -88.818 tors. eta vs tors. theta energy: -154.005 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1934.255070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.255070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.832630 (E_RNA) where: Base-Base interactions energy: -1347.268 where: short stacking energy: -579.225 Base-Backbone interact. energy: -2.724 local terms energy: -585.839825 where: bonds (distance) C4'-P energy: -107.798 bonds (distance) P-C4' energy: -99.814 flat angles C4'-P-C4' energy: -126.004 flat angles P-C4'-P energy: -82.638 tors. eta vs tors. theta energy: -169.585 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1822.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.159025 (E_RNA) where: Base-Base interactions energy: -1266.725 where: short stacking energy: -521.580 Base-Backbone interact. energy: -4.244 local terms energy: -554.189657 where: bonds (distance) C4'-P energy: -90.200 bonds (distance) P-C4' energy: -106.039 flat angles C4'-P-C4' energy: -130.658 flat angles P-C4'-P energy: -80.377 tors. eta vs tors. theta energy: -146.916 Dist. restrs. and SS energy: 3.104 (S_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: 382 Temperature: 1.250000 Total energy: -1755.511407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.511407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.411481 (E_RNA) where: Base-Base interactions energy: -1193.743 where: short stacking energy: -503.495 Base-Backbone interact. energy: -4.356 local terms energy: -562.312718 where: bonds (distance) C4'-P energy: -122.092 bonds (distance) P-C4' energy: -110.124 flat angles C4'-P-C4' energy: -114.613 flat angles P-C4'-P energy: -71.252 tors. eta vs tors. theta energy: -144.232 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1741.875123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.875123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.346344 (E_RNA) where: Base-Base interactions energy: -1209.546 where: short stacking energy: -525.174 Base-Backbone interact. energy: -1.399 local terms energy: -534.401934 where: bonds (distance) C4'-P energy: -90.491 bonds (distance) P-C4' energy: -98.448 flat angles C4'-P-C4' energy: -123.578 flat angles P-C4'-P energy: -68.923 tors. eta vs tors. theta energy: -152.963 Dist. restrs. and SS energy: 3.471 (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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1660.582868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.582868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.647869 (E_RNA) where: Base-Base interactions energy: -1159.016 where: short stacking energy: -476.573 Base-Backbone interact. energy: 1.682 local terms energy: -509.313390 where: bonds (distance) C4'-P energy: -99.922 bonds (distance) P-C4' energy: -120.318 flat angles C4'-P-C4' energy: -96.306 flat angles P-C4'-P energy: -71.383 tors. eta vs tors. theta energy: -121.384 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2345.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.555584 (E_RNA) where: Base-Base interactions energy: -1638.103 where: short stacking energy: -684.051 Base-Backbone interact. energy: -2.805 local terms energy: -706.647902 where: bonds (distance) C4'-P energy: -129.100 bonds (distance) P-C4' energy: -132.254 flat angles C4'-P-C4' energy: -148.688 flat angles P-C4'-P energy: -97.644 tors. eta vs tors. theta energy: -198.962 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2207.958682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.958682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.507026 (E_RNA) where: Base-Base interactions energy: -1524.720 where: short stacking energy: -634.266 Base-Backbone interact. energy: -1.706 local terms energy: -683.081471 where: bonds (distance) C4'-P energy: -129.514 bonds (distance) P-C4' energy: -120.904 flat angles C4'-P-C4' energy: -138.987 flat angles P-C4'-P energy: -100.269 tors. eta vs tors. theta energy: -193.408 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2159.386879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.386879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.371897 (E_RNA) where: Base-Base interactions energy: -1490.025 where: short stacking energy: -641.004 Base-Backbone interact. energy: -0.224 local terms energy: -671.122590 where: bonds (distance) C4'-P energy: -132.025 bonds (distance) P-C4' energy: -119.082 flat angles C4'-P-C4' energy: -134.180 flat angles P-C4'-P energy: -87.485 tors. eta vs tors. theta energy: -198.350 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: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2103.316872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.316872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.418578 (E_RNA) where: Base-Base interactions energy: -1444.162 where: short stacking energy: -580.602 Base-Backbone interact. energy: -3.942 local terms energy: -657.314907 where: bonds (distance) C4'-P energy: -126.012 bonds (distance) P-C4' energy: -126.597 flat angles C4'-P-C4' energy: -138.003 flat angles P-C4'-P energy: -87.797 tors. eta vs tors. theta energy: -178.905 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1968.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.771663 (E_RNA) where: Base-Base interactions energy: -1371.473 where: short stacking energy: -587.085 Base-Backbone interact. energy: 5.177 local terms energy: -604.476193 where: bonds (distance) C4'-P energy: -107.668 bonds (distance) P-C4' energy: -112.885 flat angles C4'-P-C4' energy: -131.185 flat angles P-C4'-P energy: -83.728 tors. eta vs tors. theta energy: -169.010 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1932.774765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.774765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.865882 (E_RNA) where: Base-Base interactions energy: -1373.013 where: short stacking energy: -592.942 Base-Backbone interact. energy: 0.143 local terms energy: -562.995725 where: bonds (distance) C4'-P energy: -96.379 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -123.154 flat angles P-C4'-P energy: -82.897 tors. eta vs tors. theta energy: -180.199 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1812.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.322430 (E_RNA) where: Base-Base interactions energy: -1251.035 where: short stacking energy: -531.149 Base-Backbone interact. energy: -2.634 local terms energy: -561.653232 where: bonds (distance) C4'-P energy: -103.626 bonds (distance) P-C4' energy: -107.342 flat angles C4'-P-C4' energy: -111.987 flat angles P-C4'-P energy: -88.563 tors. eta vs tors. theta energy: -150.136 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1812.591799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.591799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.813181 (E_RNA) where: Base-Base interactions energy: -1269.367 where: short stacking energy: -540.880 Base-Backbone interact. energy: 2.368 local terms energy: -547.814086 where: bonds (distance) C4'-P energy: -103.931 bonds (distance) P-C4' energy: -113.252 flat angles C4'-P-C4' energy: -119.827 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -148.971 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1696.030127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.030127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.759123 (E_RNA) where: Base-Base interactions energy: -1164.155 where: short stacking energy: -485.940 Base-Backbone interact. energy: -0.181 local terms energy: -537.423389 where: bonds (distance) C4'-P energy: -109.776 bonds (distance) P-C4' energy: -97.178 flat angles C4'-P-C4' energy: -117.394 flat angles P-C4'-P energy: -77.740 tors. eta vs tors. theta energy: -135.335 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1645.192773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.953915 (E_RNA) where: Base-Base interactions energy: -1139.738 where: short stacking energy: -477.659 Base-Backbone interact. energy: 0.087 local terms energy: -509.302638 where: bonds (distance) C4'-P energy: -92.128 bonds (distance) P-C4' energy: -86.605 flat angles C4'-P-C4' energy: -117.681 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -148.110 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2326.892364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.892364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.379444 (E_RNA) where: Base-Base interactions energy: -1613.998 where: short stacking energy: -683.676 Base-Backbone interact. energy: -1.964 local terms energy: -713.417077 where: bonds (distance) C4'-P energy: -128.131 bonds (distance) P-C4' energy: -122.473 flat angles C4'-P-C4' energy: -153.688 flat angles P-C4'-P energy: -107.771 tors. eta vs tors. theta energy: -201.354 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2235.995906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.995906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.384935 (E_RNA) where: Base-Base interactions energy: -1543.730 where: short stacking energy: -648.419 Base-Backbone interact. energy: -4.416 local terms energy: -689.239692 where: bonds (distance) C4'-P energy: -130.886 bonds (distance) P-C4' energy: -116.463 flat angles C4'-P-C4' energy: -140.932 flat angles P-C4'-P energy: -104.618 tors. eta vs tors. theta energy: -196.341 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2174.711633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.711633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.855705 (E_RNA) where: Base-Base interactions energy: -1531.563 where: short stacking energy: -628.569 Base-Backbone interact. energy: -2.427 local terms energy: -641.865337 where: bonds (distance) C4'-P energy: -105.218 bonds (distance) P-C4' energy: -111.403 flat angles C4'-P-C4' energy: -137.476 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -187.329 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2104.585524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.366540 (E_RNA) where: Base-Base interactions energy: -1442.622 where: short stacking energy: -608.767 Base-Backbone interact. energy: -3.725 local terms energy: -664.019397 where: bonds (distance) C4'-P energy: -105.910 bonds (distance) P-C4' energy: -130.798 flat angles C4'-P-C4' energy: -145.026 flat angles P-C4'-P energy: -85.136 tors. eta vs tors. theta energy: -197.149 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2000.000868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.000868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.752858 (E_RNA) where: Base-Base interactions energy: -1401.938 where: short stacking energy: -598.773 Base-Backbone interact. energy: -0.372 local terms energy: -599.443006 where: bonds (distance) C4'-P energy: -95.131 bonds (distance) P-C4' energy: -113.650 flat angles C4'-P-C4' energy: -129.411 flat angles P-C4'-P energy: -81.331 tors. eta vs tors. theta energy: -179.920 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1923.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.080229 (E_RNA) where: Base-Base interactions energy: -1318.171 where: short stacking energy: -557.513 Base-Backbone interact. energy: 0.174 local terms energy: -608.082438 where: bonds (distance) C4'-P energy: -121.285 bonds (distance) P-C4' energy: -116.025 flat angles C4'-P-C4' energy: -126.408 flat angles P-C4'-P energy: -97.000 tors. eta vs tors. theta energy: -147.365 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1798.651430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.651430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.001678 (E_RNA) where: Base-Base interactions energy: -1248.560 where: short stacking energy: -525.012 Base-Backbone interact. energy: 2.135 local terms energy: -553.575942 where: bonds (distance) C4'-P energy: -106.475 bonds (distance) P-C4' energy: -108.681 flat angles C4'-P-C4' energy: -112.784 flat angles P-C4'-P energy: -79.669 tors. eta vs tors. theta energy: -145.968 Dist. restrs. and SS energy: 1.350 (S_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: 384 Temperature: 1.250000 Total energy: -1832.792865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.792865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.055492 (E_RNA) where: Base-Base interactions energy: -1288.594 where: short stacking energy: -537.485 Base-Backbone interact. energy: -0.110 local terms energy: -546.351841 where: bonds (distance) C4'-P energy: -97.002 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -112.499 flat angles P-C4'-P energy: -70.407 tors. eta vs tors. theta energy: -155.928 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1672.622266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.622266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.290666 (E_RNA) where: Base-Base interactions energy: -1171.285 where: short stacking energy: -473.530 Base-Backbone interact. energy: 1.863 local terms energy: -514.868792 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -113.357 flat angles C4'-P-C4' energy: -109.134 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -128.606 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1674.716328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.716328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.828816 (E_RNA) where: Base-Base interactions energy: -1162.797 where: short stacking energy: -485.497 Base-Backbone interact. energy: 4.392 local terms energy: -522.423743 where: bonds (distance) C4'-P energy: -93.140 bonds (distance) P-C4' energy: -94.803 flat angles C4'-P-C4' energy: -117.808 flat angles P-C4'-P energy: -80.827 tors. eta vs tors. theta energy: -135.845 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2311.704682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.704682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.349974 (E_RNA) where: Base-Base interactions energy: -1623.216 where: short stacking energy: -658.778 Base-Backbone interact. energy: -3.310 local terms energy: -686.824302 where: bonds (distance) C4'-P energy: -119.509 bonds (distance) P-C4' energy: -130.402 flat angles C4'-P-C4' energy: -143.343 flat angles P-C4'-P energy: -101.462 tors. eta vs tors. theta energy: -192.109 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2234.976027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.976027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.425698 (E_RNA) where: Base-Base interactions energy: -1552.742 where: short stacking energy: -657.144 Base-Backbone interact. energy: -3.069 local terms energy: -680.614885 where: bonds (distance) C4'-P energy: -104.879 bonds (distance) P-C4' energy: -124.178 flat angles C4'-P-C4' energy: -151.456 flat angles P-C4'-P energy: -101.346 tors. eta vs tors. theta energy: -198.756 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2198.565566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.565566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.534198 (E_RNA) where: Base-Base interactions energy: -1514.339 where: short stacking energy: -637.185 Base-Backbone interact. energy: -6.798 local terms energy: -679.397147 where: bonds (distance) C4'-P energy: -138.290 bonds (distance) P-C4' energy: -110.228 flat angles C4'-P-C4' energy: -142.877 flat angles P-C4'-P energy: -92.691 tors. eta vs tors. theta energy: -195.311 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2095.450258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.854981 (E_RNA) where: Base-Base interactions energy: -1474.834 where: short stacking energy: -611.052 Base-Backbone interact. energy: 0.891 local terms energy: -623.912130 where: bonds (distance) C4'-P energy: -109.015 bonds (distance) P-C4' energy: -113.884 flat angles C4'-P-C4' energy: -130.418 flat angles P-C4'-P energy: -88.570 tors. eta vs tors. theta energy: -182.026 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1988.672220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.672220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.590331 (E_RNA) where: Base-Base interactions energy: -1358.004 where: short stacking energy: -566.213 Base-Backbone interact. energy: 1.596 local terms energy: -634.182654 where: bonds (distance) C4'-P energy: -114.327 bonds (distance) P-C4' energy: -112.099 flat angles C4'-P-C4' energy: -137.612 flat angles P-C4'-P energy: -91.492 tors. eta vs tors. theta energy: -178.652 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1903.085657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.085657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.837142 (E_RNA) where: Base-Base interactions energy: -1306.472 where: short stacking energy: -546.261 Base-Backbone interact. energy: -2.527 local terms energy: -595.837719 where: bonds (distance) C4'-P energy: -117.547 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -122.586 flat angles P-C4'-P energy: -88.227 tors. eta vs tors. theta energy: -156.578 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1790.080622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.080622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.370531 (E_RNA) where: Base-Base interactions energy: -1243.294 where: short stacking energy: -506.436 Base-Backbone interact. energy: -0.272 local terms energy: -548.804388 where: bonds (distance) C4'-P energy: -94.846 bonds (distance) P-C4' energy: -99.097 flat angles C4'-P-C4' energy: -127.085 flat angles P-C4'-P energy: -88.540 tors. eta vs tors. theta energy: -139.236 Dist. restrs. and SS energy: 2.290 (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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1795.018262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.970977 (E_RNA) where: Base-Base interactions energy: -1234.301 where: short stacking energy: -513.390 Base-Backbone interact. energy: 2.915 local terms energy: -565.585057 where: bonds (distance) C4'-P energy: -98.343 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -128.734 flat angles P-C4'-P energy: -81.622 tors. eta vs tors. theta energy: -155.225 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1664.391681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.391681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.455339 (E_RNA) where: Base-Base interactions energy: -1181.720 where: short stacking energy: -484.256 Base-Backbone interact. energy: -1.396 local terms energy: -484.339470 where: bonds (distance) C4'-P energy: -97.737 bonds (distance) P-C4' energy: -110.385 flat angles C4'-P-C4' energy: -100.797 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -127.648 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1649.918664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.918664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.761958 (E_RNA) where: Base-Base interactions energy: -1152.888 where: short stacking energy: -470.320 Base-Backbone interact. energy: 0.105 local terms energy: -498.978359 where: bonds (distance) C4'-P energy: -92.004 bonds (distance) P-C4' energy: -103.788 flat angles C4'-P-C4' energy: -106.642 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -122.222 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2322.508350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.508350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.545175 (E_RNA) where: Base-Base interactions energy: -1617.076 where: short stacking energy: -672.274 Base-Backbone interact. energy: -1.360 local terms energy: -706.109555 where: bonds (distance) C4'-P energy: -129.090 bonds (distance) P-C4' energy: -135.573 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -97.486 tors. eta vs tors. theta energy: -206.387 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2225.705410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.705410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.624447 (E_RNA) where: Base-Base interactions energy: -1544.642 where: short stacking energy: -629.238 Base-Backbone interact. energy: -1.008 local terms energy: -680.974595 where: bonds (distance) C4'-P energy: -126.077 bonds (distance) P-C4' energy: -109.831 flat angles C4'-P-C4' energy: -150.854 flat angles P-C4'-P energy: -100.466 tors. eta vs tors. theta energy: -193.747 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2159.353367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.353367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.340131 (E_RNA) where: Base-Base interactions energy: -1512.811 where: short stacking energy: -632.106 Base-Backbone interact. energy: -4.632 local terms energy: -642.896499 where: bonds (distance) C4'-P energy: -118.165 bonds (distance) P-C4' energy: -111.509 flat angles C4'-P-C4' energy: -135.613 flat angles P-C4'-P energy: -83.557 tors. eta vs tors. theta energy: -194.052 Dist. restrs. and SS energy: 0.987 (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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2097.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.813820 (E_RNA) where: Base-Base interactions energy: -1470.232 where: short stacking energy: -627.632 Base-Backbone interact. energy: -3.938 local terms energy: -625.644237 where: bonds (distance) C4'-P energy: -114.287 bonds (distance) P-C4' energy: -112.495 flat angles C4'-P-C4' energy: -118.453 flat angles P-C4'-P energy: -87.867 tors. eta vs tors. theta energy: -192.542 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1963.131114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.131114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.914138 (E_RNA) where: Base-Base interactions energy: -1353.807 where: short stacking energy: -574.558 Base-Backbone interact. energy: -1.247 local terms energy: -610.859209 where: bonds (distance) C4'-P energy: -106.864 bonds (distance) P-C4' energy: -110.171 flat angles C4'-P-C4' energy: -132.693 flat angles P-C4'-P energy: -95.780 tors. eta vs tors. theta energy: -165.353 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1947.941073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.941073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.536592 (E_RNA) where: Base-Base interactions energy: -1338.107 where: short stacking energy: -564.438 Base-Backbone interact. energy: -0.712 local terms energy: -610.717408 where: bonds (distance) C4'-P energy: -112.032 bonds (distance) P-C4' energy: -116.239 flat angles C4'-P-C4' energy: -133.618 flat angles P-C4'-P energy: -84.280 tors. eta vs tors. theta energy: -164.550 Dist. restrs. and SS energy: 1.596 (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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1832.905176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.905176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.646950 (E_RNA) where: Base-Base interactions energy: -1267.736 where: short stacking energy: -529.590 Base-Backbone interact. energy: 2.292 local terms energy: -569.202996 where: bonds (distance) C4'-P energy: -104.926 bonds (distance) P-C4' energy: -105.408 flat angles C4'-P-C4' energy: -125.674 flat angles P-C4'-P energy: -83.937 tors. eta vs tors. theta energy: -149.258 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1769.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.211701 (E_RNA) where: Base-Base interactions energy: -1255.000 where: short stacking energy: -496.814 Base-Backbone interact. energy: -1.195 local terms energy: -517.016187 where: bonds (distance) C4'-P energy: -95.883 bonds (distance) P-C4' energy: -105.186 flat angles C4'-P-C4' energy: -117.158 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -141.900 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1721.187936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.187936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.131063 (E_RNA) where: Base-Base interactions energy: -1201.216 where: short stacking energy: -472.129 Base-Backbone interact. energy: -0.127 local terms energy: -524.788547 where: bonds (distance) C4'-P energy: -94.802 bonds (distance) P-C4' energy: -119.591 flat angles C4'-P-C4' energy: -106.158 flat angles P-C4'-P energy: -69.137 tors. eta vs tors. theta energy: -135.101 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1659.464036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.464036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.367262 (E_RNA) where: Base-Base interactions energy: -1164.549 where: short stacking energy: -468.636 Base-Backbone interact. energy: -2.751 local terms energy: -495.067383 where: bonds (distance) C4'-P energy: -83.848 bonds (distance) P-C4' energy: -97.258 flat angles C4'-P-C4' energy: -124.543 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -119.069 Dist. restrs. and SS energy: 2.903 (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: 387 Temperature: 0.900000 Total energy: -2327.904389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.904389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.631584 (E_RNA) where: Base-Base interactions energy: -1635.581 where: short stacking energy: -673.856 Base-Backbone interact. energy: -4.215 local terms energy: -689.834754 where: bonds (distance) C4'-P energy: -128.497 bonds (distance) P-C4' energy: -123.422 flat angles C4'-P-C4' energy: -136.731 flat angles P-C4'-P energy: -102.054 tors. eta vs tors. theta energy: -199.131 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2229.936396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.936396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.335293 (E_RNA) where: Base-Base interactions energy: -1534.022 where: short stacking energy: -644.326 Base-Backbone interact. energy: -2.330 local terms energy: -694.983192 where: bonds (distance) C4'-P energy: -131.253 bonds (distance) P-C4' energy: -121.092 flat angles C4'-P-C4' energy: -148.136 flat angles P-C4'-P energy: -101.435 tors. eta vs tors. theta energy: -193.067 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2156.221915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.221915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.871412 (E_RNA) where: Base-Base interactions energy: -1481.141 where: short stacking energy: -615.410 Base-Backbone interact. energy: -2.957 local terms energy: -673.774259 where: bonds (distance) C4'-P energy: -124.952 bonds (distance) P-C4' energy: -119.215 flat angles C4'-P-C4' energy: -137.655 flat angles P-C4'-P energy: -97.402 tors. eta vs tors. theta energy: -194.550 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2050.731529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.731529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.979633 (E_RNA) where: Base-Base interactions energy: -1393.334 where: short stacking energy: -596.396 Base-Backbone interact. energy: -1.270 local terms energy: -660.375622 where: bonds (distance) C4'-P energy: -124.751 bonds (distance) P-C4' energy: -123.456 flat angles C4'-P-C4' energy: -131.280 flat angles P-C4'-P energy: -95.435 tors. eta vs tors. theta energy: -185.454 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2060.954380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.954380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.571347 (E_RNA) where: Base-Base interactions energy: -1426.283 where: short stacking energy: -592.297 Base-Backbone interact. energy: -1.971 local terms energy: -634.317043 where: bonds (distance) C4'-P energy: -93.507 bonds (distance) P-C4' energy: -118.091 flat angles C4'-P-C4' energy: -138.776 flat angles P-C4'-P energy: -99.824 tors. eta vs tors. theta energy: -184.120 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1960.865714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.865714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.003624 (E_RNA) where: Base-Base interactions energy: -1348.590 where: short stacking energy: -545.546 Base-Backbone interact. energy: -1.265 local terms energy: -613.147849 where: bonds (distance) C4'-P energy: -129.359 bonds (distance) P-C4' energy: -114.106 flat angles C4'-P-C4' energy: -114.245 flat angles P-C4'-P energy: -86.831 tors. eta vs tors. theta energy: -168.606 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1921.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.723306 (E_RNA) where: Base-Base interactions energy: -1340.984 where: short stacking energy: -555.961 Base-Backbone interact. energy: -2.461 local terms energy: -580.278289 where: bonds (distance) C4'-P energy: -102.620 bonds (distance) P-C4' energy: -100.902 flat angles C4'-P-C4' energy: -130.483 flat angles P-C4'-P energy: -82.156 tors. eta vs tors. theta energy: -164.118 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1807.939749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.939749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.039688 (E_RNA) where: Base-Base interactions energy: -1268.749 where: short stacking energy: -507.086 Base-Backbone interact. energy: -0.292 local terms energy: -540.998877 where: bonds (distance) C4'-P energy: -97.318 bonds (distance) P-C4' energy: -103.713 flat angles C4'-P-C4' energy: -114.178 flat angles P-C4'-P energy: -81.614 tors. eta vs tors. theta energy: -144.175 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1708.888865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.888865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.741359 (E_RNA) where: Base-Base interactions energy: -1192.681 where: short stacking energy: -486.007 Base-Backbone interact. energy: -2.916 local terms energy: -518.143721 where: bonds (distance) C4'-P energy: -106.151 bonds (distance) P-C4' energy: -87.546 flat angles C4'-P-C4' energy: -103.692 flat angles P-C4'-P energy: -76.410 tors. eta vs tors. theta energy: -144.345 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1667.150601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.150601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.537511 (E_RNA) where: Base-Base interactions energy: -1154.670 where: short stacking energy: -481.888 Base-Backbone interact. energy: 1.014 local terms energy: -516.881635 where: bonds (distance) C4'-P energy: -105.748 bonds (distance) P-C4' energy: -113.450 flat angles C4'-P-C4' energy: -114.803 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -126.267 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2294.649471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.247547 (E_RNA) where: Base-Base interactions energy: -1586.899 where: short stacking energy: -666.393 Base-Backbone interact. energy: -6.645 local terms energy: -702.703966 where: bonds (distance) C4'-P energy: -130.366 bonds (distance) P-C4' energy: -114.297 flat angles C4'-P-C4' energy: -145.300 flat angles P-C4'-P energy: -95.303 tors. eta vs tors. theta energy: -217.437 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2225.191176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.191176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.185788 (E_RNA) where: Base-Base interactions energy: -1547.934 where: short stacking energy: -633.328 Base-Backbone interact. energy: -1.880 local terms energy: -676.371598 where: bonds (distance) C4'-P energy: -115.158 bonds (distance) P-C4' energy: -119.405 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -95.879 tors. eta vs tors. theta energy: -194.338 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2171.256493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.256493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.744886 (E_RNA) where: Base-Base interactions energy: -1511.468 where: short stacking energy: -622.633 Base-Backbone interact. energy: -5.127 local terms energy: -657.149901 where: bonds (distance) C4'-P energy: -109.628 bonds (distance) P-C4' energy: -131.511 flat angles C4'-P-C4' energy: -136.039 flat angles P-C4'-P energy: -98.349 tors. eta vs tors. theta energy: -181.623 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2053.958298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.958298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.777860 (E_RNA) where: Base-Base interactions energy: -1427.598 where: short stacking energy: -597.911 Base-Backbone interact. energy: -0.536 local terms energy: -627.644007 where: bonds (distance) C4'-P energy: -114.167 bonds (distance) P-C4' energy: -117.503 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -86.748 tors. eta vs tors. theta energy: -169.273 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2081.961553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.961553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.715125 (E_RNA) where: Base-Base interactions energy: -1417.780 where: short stacking energy: -602.140 Base-Backbone interact. energy: -1.176 local terms energy: -665.758894 where: bonds (distance) C4'-P energy: -115.053 bonds (distance) P-C4' energy: -122.555 flat angles C4'-P-C4' energy: -146.788 flat angles P-C4'-P energy: -89.231 tors. eta vs tors. theta energy: -192.131 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1946.275881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.275881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.792251 (E_RNA) where: Base-Base interactions energy: -1343.016 where: short stacking energy: -550.672 Base-Backbone interact. energy: 0.470 local terms energy: -606.246111 where: bonds (distance) C4'-P energy: -103.390 bonds (distance) P-C4' energy: -122.765 flat angles C4'-P-C4' energy: -123.187 flat angles P-C4'-P energy: -93.966 tors. eta vs tors. theta energy: -162.938 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1861.187934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.187934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.345751 (E_RNA) where: Base-Base interactions energy: -1295.475 where: short stacking energy: -529.288 Base-Backbone interact. energy: -0.517 local terms energy: -569.353763 where: bonds (distance) C4'-P energy: -98.994 bonds (distance) P-C4' energy: -112.202 flat angles C4'-P-C4' energy: -126.111 flat angles P-C4'-P energy: -72.035 tors. eta vs tors. theta energy: -160.013 Dist. restrs. and SS energy: 4.158 (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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1803.539532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.539532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.505098 (E_RNA) where: Base-Base interactions energy: -1248.451 where: short stacking energy: -516.024 Base-Backbone interact. energy: -3.253 local terms energy: -553.801506 where: bonds (distance) C4'-P energy: -99.463 bonds (distance) P-C4' energy: -104.637 flat angles C4'-P-C4' energy: -124.907 flat angles P-C4'-P energy: -78.257 tors. eta vs tors. theta energy: -146.537 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1729.835783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.835783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.455178 (E_RNA) where: Base-Base interactions energy: -1185.921 where: short stacking energy: -511.774 Base-Backbone interact. energy: -0.892 local terms energy: -547.642419 where: bonds (distance) C4'-P energy: -107.653 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -124.526 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -154.629 Dist. restrs. and SS energy: 4.619 (S_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: 388 Temperature: 1.350000 Total energy: -1663.746128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.746128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.378263 (E_RNA) where: Base-Base interactions energy: -1163.893 where: short stacking energy: -475.340 Base-Backbone interact. energy: 6.803 local terms energy: -510.289042 where: bonds (distance) C4'-P energy: -89.884 bonds (distance) P-C4' energy: -106.341 flat angles C4'-P-C4' energy: -112.319 flat angles P-C4'-P energy: -66.312 tors. eta vs tors. theta energy: -135.433 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2307.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.389675 (E_RNA) where: Base-Base interactions energy: -1587.969 where: short stacking energy: -707.614 Base-Backbone interact. energy: -3.955 local terms energy: -716.465525 where: bonds (distance) C4'-P energy: -129.897 bonds (distance) P-C4' energy: -132.611 flat angles C4'-P-C4' energy: -144.410 flat angles P-C4'-P energy: -109.960 tors. eta vs tors. theta energy: -199.589 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2221.113706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.113706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.131592 (E_RNA) where: Base-Base interactions energy: -1518.983 where: short stacking energy: -624.552 Base-Backbone interact. energy: -4.191 local terms energy: -698.957672 where: bonds (distance) C4'-P energy: -136.400 bonds (distance) P-C4' energy: -124.718 flat angles C4'-P-C4' energy: -138.513 flat angles P-C4'-P energy: -93.688 tors. eta vs tors. theta energy: -205.639 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2152.892508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.892508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.685044 (E_RNA) where: Base-Base interactions energy: -1491.657 where: short stacking energy: -633.903 Base-Backbone interact. energy: -5.588 local terms energy: -657.439758 where: bonds (distance) C4'-P energy: -114.351 bonds (distance) P-C4' energy: -112.842 flat angles C4'-P-C4' energy: -135.982 flat angles P-C4'-P energy: -97.892 tors. eta vs tors. theta energy: -196.373 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2087.810452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.810452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.532291 (E_RNA) where: Base-Base interactions energy: -1454.201 where: short stacking energy: -620.784 Base-Backbone interact. energy: 1.384 local terms energy: -637.714925 where: bonds (distance) C4'-P energy: -105.317 bonds (distance) P-C4' energy: -116.861 flat angles C4'-P-C4' energy: -125.142 flat angles P-C4'-P energy: -93.705 tors. eta vs tors. theta energy: -196.691 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1984.440349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.440349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.319055 (E_RNA) where: Base-Base interactions energy: -1361.786 where: short stacking energy: -588.296 Base-Backbone interact. energy: 0.789 local terms energy: -625.322543 where: bonds (distance) C4'-P energy: -116.576 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -138.220 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -174.798 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1946.236593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.236593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.418833 (E_RNA) where: Base-Base interactions energy: -1348.114 where: short stacking energy: -569.380 Base-Backbone interact. energy: 1.264 local terms energy: -602.569370 where: bonds (distance) C4'-P energy: -110.279 bonds (distance) P-C4' energy: -112.726 flat angles C4'-P-C4' energy: -124.082 flat angles P-C4'-P energy: -82.837 tors. eta vs tors. theta energy: -172.646 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1859.206312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.206312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.434366 (E_RNA) where: Base-Base interactions energy: -1295.675 where: short stacking energy: -557.629 Base-Backbone interact. energy: -1.079 local terms energy: -564.680745 where: bonds (distance) C4'-P energy: -94.680 bonds (distance) P-C4' energy: -116.175 flat angles C4'-P-C4' energy: -110.445 flat angles P-C4'-P energy: -82.650 tors. eta vs tors. theta energy: -160.731 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1790.576355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.576355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.677842 (E_RNA) where: Base-Base interactions energy: -1231.975 where: short stacking energy: -515.418 Base-Backbone interact. energy: 0.658 local terms energy: -561.361213 where: bonds (distance) C4'-P energy: -88.657 bonds (distance) P-C4' energy: -110.944 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -89.545 tors. eta vs tors. theta energy: -156.378 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1774.705080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.705080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.401617 (E_RNA) where: Base-Base interactions energy: -1245.393 where: short stacking energy: -522.140 Base-Backbone interact. energy: 3.063 local terms energy: -536.071529 where: bonds (distance) C4'-P energy: -102.479 bonds (distance) P-C4' energy: -96.780 flat angles C4'-P-C4' energy: -128.165 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -152.205 Dist. restrs. and SS energy: 3.697 (S_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: 389 Temperature: 1.350000 Total energy: -1669.185670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.185670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.821496 (E_RNA) where: Base-Base interactions energy: -1160.891 where: short stacking energy: -483.280 Base-Backbone interact. energy: -2.240 local terms energy: -509.690420 where: bonds (distance) C4'-P energy: -92.310 bonds (distance) P-C4' energy: -101.838 flat angles C4'-P-C4' energy: -112.942 flat angles P-C4'-P energy: -71.118 tors. eta vs tors. theta energy: -131.482 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2302.631171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.018450 (E_RNA) where: Base-Base interactions energy: -1596.332 where: short stacking energy: -678.641 Base-Backbone interact. energy: 0.621 local terms energy: -709.307448 where: bonds (distance) C4'-P energy: -116.465 bonds (distance) P-C4' energy: -133.810 flat angles C4'-P-C4' energy: -145.997 flat angles P-C4'-P energy: -111.059 tors. eta vs tors. theta energy: -201.976 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2229.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.533939 (E_RNA) where: Base-Base interactions energy: -1540.527 where: short stacking energy: -641.360 Base-Backbone interact. energy: -0.590 local terms energy: -690.416720 where: bonds (distance) C4'-P energy: -125.934 bonds (distance) P-C4' energy: -137.241 flat angles C4'-P-C4' energy: -146.146 flat angles P-C4'-P energy: -91.672 tors. eta vs tors. theta energy: -189.423 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: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2160.847398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.847398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.473194 (E_RNA) where: Base-Base interactions energy: -1486.030 where: short stacking energy: -660.623 Base-Backbone interact. energy: -1.516 local terms energy: -674.927249 where: bonds (distance) C4'-P energy: -125.209 bonds (distance) P-C4' energy: -115.894 flat angles C4'-P-C4' energy: -145.896 flat angles P-C4'-P energy: -85.557 tors. eta vs tors. theta energy: -202.371 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2097.523611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.523611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.525115 (E_RNA) where: Base-Base interactions energy: -1454.487 where: short stacking energy: -641.766 Base-Backbone interact. energy: -2.954 local terms energy: -642.083776 where: bonds (distance) C4'-P energy: -102.325 bonds (distance) P-C4' energy: -125.528 flat angles C4'-P-C4' energy: -137.401 flat angles P-C4'-P energy: -85.829 tors. eta vs tors. theta energy: -191.001 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2022.202192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.202192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.687021 (E_RNA) where: Base-Base interactions energy: -1392.779 where: short stacking energy: -602.494 Base-Backbone interact. energy: -0.878 local terms energy: -632.030152 where: bonds (distance) C4'-P energy: -109.074 bonds (distance) P-C4' energy: -119.486 flat angles C4'-P-C4' energy: -140.462 flat angles P-C4'-P energy: -81.423 tors. eta vs tors. theta energy: -181.585 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1894.891525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.891525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.590383 (E_RNA) where: Base-Base interactions energy: -1295.235 where: short stacking energy: -558.965 Base-Backbone interact. energy: -2.466 local terms energy: -599.889825 where: bonds (distance) C4'-P energy: -108.420 bonds (distance) P-C4' energy: -96.505 flat angles C4'-P-C4' energy: -133.264 flat angles P-C4'-P energy: -97.882 tors. eta vs tors. theta energy: -163.819 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1865.376614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.376614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.507294 (E_RNA) where: Base-Base interactions energy: -1273.299 where: short stacking energy: -534.762 Base-Backbone interact. energy: 2.137 local terms energy: -596.345416 where: bonds (distance) C4'-P energy: -113.043 bonds (distance) P-C4' energy: -118.261 flat angles C4'-P-C4' energy: -132.345 flat angles P-C4'-P energy: -77.799 tors. eta vs tors. theta energy: -154.897 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1747.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.667740 (E_RNA) where: Base-Base interactions energy: -1222.835 where: short stacking energy: -520.337 Base-Backbone interact. energy: 0.015 local terms energy: -531.848368 where: bonds (distance) C4'-P energy: -83.879 bonds (distance) P-C4' energy: -115.574 flat angles C4'-P-C4' energy: -130.678 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -137.471 Dist. restrs. and SS energy: 7.363 (S_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: 390 Temperature: 1.300000 Total energy: -1777.179419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.179419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.006090 (E_RNA) where: Base-Base interactions energy: -1211.950 where: short stacking energy: -507.081 Base-Backbone interact. energy: -1.644 local terms energy: -568.412460 where: bonds (distance) C4'-P energy: -116.866 bonds (distance) P-C4' energy: -99.292 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -72.299 tors. eta vs tors. theta energy: -149.846 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1714.302745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.302745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.742167 (E_RNA) where: Base-Base interactions energy: -1198.551 where: short stacking energy: -471.876 Base-Backbone interact. energy: 3.971 local terms energy: -522.162266 where: bonds (distance) C4'-P energy: -90.635 bonds (distance) P-C4' energy: -91.650 flat angles C4'-P-C4' energy: -123.069 flat angles P-C4'-P energy: -79.549 tors. eta vs tors. theta energy: -137.259 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2302.876211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.876211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.140408 (E_RNA) where: Base-Base interactions energy: -1571.355 where: short stacking energy: -679.660 Base-Backbone interact. energy: -2.919 local terms energy: -729.866458 where: bonds (distance) C4'-P energy: -132.988 bonds (distance) P-C4' energy: -135.044 flat angles C4'-P-C4' energy: -146.136 flat angles P-C4'-P energy: -103.773 tors. eta vs tors. theta energy: -211.925 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2223.361267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.361267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.129018 (E_RNA) where: Base-Base interactions energy: -1563.702 where: short stacking energy: -647.679 Base-Backbone interact. energy: -0.650 local terms energy: -660.776571 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -112.921 flat angles C4'-P-C4' energy: -132.207 flat angles P-C4'-P energy: -99.614 tors. eta vs tors. theta energy: -187.190 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2150.293071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.293071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.520605 (E_RNA) where: Base-Base interactions energy: -1479.781 where: short stacking energy: -620.377 Base-Backbone interact. energy: -2.535 local terms energy: -669.205206 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -122.329 flat angles C4'-P-C4' energy: -145.357 flat angles P-C4'-P energy: -94.147 tors. eta vs tors. theta energy: -191.334 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2061.731271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.731271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.091926 (E_RNA) where: Base-Base interactions energy: -1432.879 where: short stacking energy: -580.064 Base-Backbone interact. energy: -1.705 local terms energy: -629.507930 where: bonds (distance) C4'-P energy: -110.930 bonds (distance) P-C4' energy: -117.095 flat angles C4'-P-C4' energy: -138.295 flat angles P-C4'-P energy: -89.605 tors. eta vs tors. theta energy: -173.583 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1973.622246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.622246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.276817 (E_RNA) where: Base-Base interactions energy: -1379.044 where: short stacking energy: -606.597 Base-Backbone interact. energy: -0.949 local terms energy: -595.283477 where: bonds (distance) C4'-P energy: -88.030 bonds (distance) P-C4' energy: -108.748 flat angles C4'-P-C4' energy: -125.741 flat angles P-C4'-P energy: -95.838 tors. eta vs tors. theta energy: -176.926 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1919.289856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.289856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.073777 (E_RNA) where: Base-Base interactions energy: -1298.777 where: short stacking energy: -564.792 Base-Backbone interact. energy: -1.824 local terms energy: -621.472511 where: bonds (distance) C4'-P energy: -114.665 bonds (distance) P-C4' energy: -117.500 flat angles C4'-P-C4' energy: -128.702 flat angles P-C4'-P energy: -87.875 tors. eta vs tors. theta energy: -172.729 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1865.945721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.945721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.152108 (E_RNA) where: Base-Base interactions energy: -1310.368 where: short stacking energy: -546.168 Base-Backbone interact. energy: -1.238 local terms energy: -557.546884 where: bonds (distance) C4'-P energy: -98.166 bonds (distance) P-C4' energy: -85.751 flat angles C4'-P-C4' energy: -124.933 flat angles P-C4'-P energy: -79.998 tors. eta vs tors. theta energy: -168.698 Dist. restrs. and SS energy: 3.206 (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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1837.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.239780 (E_RNA) where: Base-Base interactions energy: -1298.900 where: short stacking energy: -537.480 Base-Backbone interact. energy: 1.298 local terms energy: -542.637860 where: bonds (distance) C4'-P energy: -107.467 bonds (distance) P-C4' energy: -107.989 flat angles C4'-P-C4' energy: -118.622 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -151.822 Dist. restrs. and SS energy: 2.611 (S_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: 391 Temperature: 1.300000 Total energy: -1721.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.978038 (E_RNA) where: Base-Base interactions energy: -1174.179 where: short stacking energy: -479.488 Base-Backbone interact. energy: 1.437 local terms energy: -551.235475 where: bonds (distance) C4'-P energy: -97.976 bonds (distance) P-C4' energy: -107.704 flat angles C4'-P-C4' energy: -128.459 flat angles P-C4'-P energy: -74.385 tors. eta vs tors. theta energy: -142.712 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1662.582115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.582115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.423298 (E_RNA) where: Base-Base interactions energy: -1172.041 where: short stacking energy: -495.547 Base-Backbone interact. energy: -1.174 local terms energy: -492.208034 where: bonds (distance) C4'-P energy: -96.608 bonds (distance) P-C4' energy: -86.000 flat angles C4'-P-C4' energy: -114.136 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -135.756 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2294.092942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.092942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.796749 (E_RNA) where: Base-Base interactions energy: -1574.900 where: short stacking energy: -667.596 Base-Backbone interact. energy: -3.557 local terms energy: -717.340127 where: bonds (distance) C4'-P energy: -124.297 bonds (distance) P-C4' energy: -134.666 flat angles C4'-P-C4' energy: -145.875 flat angles P-C4'-P energy: -106.128 tors. eta vs tors. theta energy: -206.375 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2236.215104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.215104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.917591 (E_RNA) where: Base-Base interactions energy: -1553.445 where: short stacking energy: -634.791 Base-Backbone interact. energy: -1.017 local terms energy: -682.455565 where: bonds (distance) C4'-P energy: -135.953 bonds (distance) P-C4' energy: -122.956 flat angles C4'-P-C4' energy: -138.214 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -192.410 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2164.412057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.412057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.782616 (E_RNA) where: Base-Base interactions energy: -1489.759 where: short stacking energy: -625.154 Base-Backbone interact. energy: -1.429 local terms energy: -674.594755 where: bonds (distance) C4'-P energy: -113.687 bonds (distance) P-C4' energy: -126.430 flat angles C4'-P-C4' energy: -136.474 flat angles P-C4'-P energy: -89.097 tors. eta vs tors. theta energy: -208.907 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2070.625346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.625346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.916870 (E_RNA) where: Base-Base interactions energy: -1419.851 where: short stacking energy: -568.013 Base-Backbone interact. energy: -5.605 local terms energy: -647.461380 where: bonds (distance) C4'-P energy: -127.608 bonds (distance) P-C4' energy: -128.517 flat angles C4'-P-C4' energy: -127.212 flat angles P-C4'-P energy: -90.907 tors. eta vs tors. theta energy: -173.218 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2000.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.631825 (E_RNA) where: Base-Base interactions energy: -1372.811 where: short stacking energy: -576.500 Base-Backbone interact. energy: -2.213 local terms energy: -627.607484 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -108.533 flat angles C4'-P-C4' energy: -126.494 flat angles P-C4'-P energy: -94.270 tors. eta vs tors. theta energy: -180.664 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1901.689454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.090216 (E_RNA) where: Base-Base interactions energy: -1338.697 where: short stacking energy: -554.648 Base-Backbone interact. energy: -1.530 local terms energy: -564.862888 where: bonds (distance) C4'-P energy: -110.574 bonds (distance) P-C4' energy: -97.579 flat angles C4'-P-C4' energy: -120.152 flat angles P-C4'-P energy: -77.704 tors. eta vs tors. theta energy: -158.854 Dist. restrs. and SS energy: 3.401 (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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1859.234341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.234341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.789095 (E_RNA) where: Base-Base interactions energy: -1288.153 where: short stacking energy: -527.816 Base-Backbone interact. energy: 4.870 local terms energy: -578.506212 where: bonds (distance) C4'-P energy: -85.190 bonds (distance) P-C4' energy: -115.467 flat angles C4'-P-C4' energy: -130.623 flat angles P-C4'-P energy: -79.302 tors. eta vs tors. theta energy: -167.924 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1782.998625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.998625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.885845 (E_RNA) where: Base-Base interactions energy: -1265.019 where: short stacking energy: -513.164 Base-Backbone interact. energy: -0.562 local terms energy: -519.304767 where: bonds (distance) C4'-P energy: -97.634 bonds (distance) P-C4' energy: -99.260 flat angles C4'-P-C4' energy: -108.007 flat angles P-C4'-P energy: -66.579 tors. eta vs tors. theta energy: -147.824 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1695.456915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.456915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.907228 (E_RNA) where: Base-Base interactions energy: -1163.252 where: short stacking energy: -485.266 Base-Backbone interact. energy: -0.264 local terms energy: -535.390445 where: bonds (distance) C4'-P energy: -109.096 bonds (distance) P-C4' energy: -102.947 flat angles C4'-P-C4' energy: -101.813 flat angles P-C4'-P energy: -81.175 tors. eta vs tors. theta energy: -140.359 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1678.222147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.222147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.821216 (E_RNA) where: Base-Base interactions energy: -1150.487 where: short stacking energy: -473.909 Base-Backbone interact. energy: -3.247 local terms energy: -527.086788 where: bonds (distance) C4'-P energy: -113.818 bonds (distance) P-C4' energy: -84.086 flat angles C4'-P-C4' energy: -113.142 flat angles P-C4'-P energy: -83.447 tors. eta vs tors. theta energy: -132.593 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2286.072274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.072274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.401213 (E_RNA) where: Base-Base interactions energy: -1589.544 where: short stacking energy: -664.064 Base-Backbone interact. energy: -2.442 local terms energy: -695.416043 where: bonds (distance) C4'-P energy: -115.332 bonds (distance) P-C4' energy: -119.603 flat angles C4'-P-C4' energy: -153.581 flat angles P-C4'-P energy: -104.562 tors. eta vs tors. theta energy: -202.338 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2232.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.504202 (E_RNA) where: Base-Base interactions energy: -1561.741 where: short stacking energy: -628.354 Base-Backbone interact. energy: -1.791 local terms energy: -670.972774 where: bonds (distance) C4'-P energy: -120.590 bonds (distance) P-C4' energy: -118.580 flat angles C4'-P-C4' energy: -143.195 flat angles P-C4'-P energy: -89.054 tors. eta vs tors. theta energy: -199.553 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2145.908698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.908698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.998561 (E_RNA) where: Base-Base interactions energy: -1484.708 where: short stacking energy: -624.956 Base-Backbone interact. energy: -1.234 local terms energy: -662.056925 where: bonds (distance) C4'-P energy: -110.087 bonds (distance) P-C4' energy: -120.516 flat angles C4'-P-C4' energy: -133.131 flat angles P-C4'-P energy: -104.974 tors. eta vs tors. theta energy: -193.349 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2134.524674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.524674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.709011 (E_RNA) where: Base-Base interactions energy: -1521.912 where: short stacking energy: -634.879 Base-Backbone interact. energy: 5.237 local terms energy: -621.033875 where: bonds (distance) C4'-P energy: -111.700 bonds (distance) P-C4' energy: -97.311 flat angles C4'-P-C4' energy: -129.646 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -192.560 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1980.837592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.051874 (E_RNA) where: Base-Base interactions energy: -1379.459 where: short stacking energy: -590.839 Base-Backbone interact. energy: -1.806 local terms energy: -601.787114 where: bonds (distance) C4'-P energy: -97.573 bonds (distance) P-C4' energy: -106.531 flat angles C4'-P-C4' energy: -128.685 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -180.506 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1921.723799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.723799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.348158 (E_RNA) where: Base-Base interactions energy: -1334.896 where: short stacking energy: -544.192 Base-Backbone interact. energy: 2.465 local terms energy: -591.917958 where: bonds (distance) C4'-P energy: -120.976 bonds (distance) P-C4' energy: -102.900 flat angles C4'-P-C4' energy: -132.682 flat angles P-C4'-P energy: -73.458 tors. eta vs tors. theta energy: -161.902 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1846.554122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.554122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.080544 (E_RNA) where: Base-Base interactions energy: -1295.466 where: short stacking energy: -539.751 Base-Backbone interact. energy: -0.713 local terms energy: -552.901501 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -104.316 flat angles C4'-P-C4' energy: -127.534 flat angles P-C4'-P energy: -84.345 tors. eta vs tors. theta energy: -158.124 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1785.349580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.349580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.366701 (E_RNA) where: Base-Base interactions energy: -1256.655 where: short stacking energy: -521.844 Base-Backbone interact. energy: 0.497 local terms energy: -532.208364 where: bonds (distance) C4'-P energy: -87.003 bonds (distance) P-C4' energy: -85.938 flat angles C4'-P-C4' energy: -123.076 flat angles P-C4'-P energy: -81.702 tors. eta vs tors. theta energy: -154.489 Dist. restrs. and SS energy: 3.017 (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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1722.971479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.971479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.816835 (E_RNA) where: Base-Base interactions energy: -1194.238 where: short stacking energy: -492.653 Base-Backbone interact. energy: -0.043 local terms energy: -531.535203 where: bonds (distance) C4'-P energy: -96.946 bonds (distance) P-C4' energy: -115.748 flat angles C4'-P-C4' energy: -120.500 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -135.483 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1692.222964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.222964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.262830 (E_RNA) where: Base-Base interactions energy: -1202.262 where: short stacking energy: -487.198 Base-Backbone interact. energy: 2.271 local terms energy: -495.271688 where: bonds (distance) C4'-P energy: -85.337 bonds (distance) P-C4' energy: -113.121 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -71.961 tors. eta vs tors. theta energy: -132.131 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2338.596489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.596489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.944300 (E_RNA) where: Base-Base interactions energy: -1628.544 where: short stacking energy: -688.591 Base-Backbone interact. energy: -3.023 local terms energy: -708.376821 where: bonds (distance) C4'-P energy: -129.728 bonds (distance) P-C4' energy: -135.726 flat angles C4'-P-C4' energy: -134.312 flat angles P-C4'-P energy: -98.680 tors. eta vs tors. theta energy: -209.932 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2216.330654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.330654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.502750 (E_RNA) where: Base-Base interactions energy: -1532.853 where: short stacking energy: -630.406 Base-Backbone interact. energy: -1.640 local terms energy: -683.009363 where: bonds (distance) C4'-P energy: -127.983 bonds (distance) P-C4' energy: -116.007 flat angles C4'-P-C4' energy: -142.604 flat angles P-C4'-P energy: -103.344 tors. eta vs tors. theta energy: -193.072 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2156.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.264588 (E_RNA) where: Base-Base interactions energy: -1489.770 where: short stacking energy: -622.555 Base-Backbone interact. energy: -3.240 local terms energy: -665.254368 where: bonds (distance) C4'-P energy: -132.899 bonds (distance) P-C4' energy: -122.628 flat angles C4'-P-C4' energy: -141.858 flat angles P-C4'-P energy: -79.803 tors. eta vs tors. theta energy: -188.067 Dist. restrs. and SS energy: 1.308 (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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2108.453344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.453344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.828603 (E_RNA) where: Base-Base interactions energy: -1474.063 where: short stacking energy: -620.656 Base-Backbone interact. energy: -2.177 local terms energy: -635.588518 where: bonds (distance) C4'-P energy: -115.468 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -134.419 flat angles P-C4'-P energy: -78.581 tors. eta vs tors. theta energy: -191.087 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1988.489122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.489122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.221326 (E_RNA) where: Base-Base interactions energy: -1364.144 where: short stacking energy: -593.915 Base-Backbone interact. energy: -2.291 local terms energy: -624.786488 where: bonds (distance) C4'-P energy: -114.804 bonds (distance) P-C4' energy: -104.930 flat angles C4'-P-C4' energy: -140.376 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -181.402 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1913.126743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.126743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.537978 (E_RNA) where: Base-Base interactions energy: -1317.571 where: short stacking energy: -574.581 Base-Backbone interact. energy: -3.013 local terms energy: -595.953692 where: bonds (distance) C4'-P energy: -112.914 bonds (distance) P-C4' energy: -103.112 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -175.349 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1844.991901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.991901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.137507 (E_RNA) where: Base-Base interactions energy: -1299.525 where: short stacking energy: -529.695 Base-Backbone interact. energy: -0.741 local terms energy: -546.871725 where: bonds (distance) C4'-P energy: -118.205 bonds (distance) P-C4' energy: -94.684 flat angles C4'-P-C4' energy: -115.946 flat angles P-C4'-P energy: -71.433 tors. eta vs tors. theta energy: -146.604 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1769.492257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.492257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.111107 (E_RNA) where: Base-Base interactions energy: -1208.984 where: short stacking energy: -509.171 Base-Backbone interact. energy: -3.237 local terms energy: -560.889208 where: bonds (distance) C4'-P energy: -112.197 bonds (distance) P-C4' energy: -105.491 flat angles C4'-P-C4' energy: -124.931 flat angles P-C4'-P energy: -86.665 tors. eta vs tors. theta energy: -131.606 Dist. restrs. and SS energy: 3.619 (S_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: 394 Temperature: 1.300000 Total energy: -1734.445729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.445729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.015783 (E_RNA) where: Base-Base interactions energy: -1186.717 where: short stacking energy: -484.203 Base-Backbone interact. energy: -4.614 local terms energy: -546.684585 where: bonds (distance) C4'-P energy: -102.703 bonds (distance) P-C4' energy: -111.918 flat angles C4'-P-C4' energy: -129.148 flat angles P-C4'-P energy: -65.812 tors. eta vs tors. theta energy: -137.104 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1661.874541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.874541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.702493 (E_RNA) where: Base-Base interactions energy: -1157.379 where: short stacking energy: -495.871 Base-Backbone interact. energy: -0.763 local terms energy: -508.560369 where: bonds (distance) C4'-P energy: -87.701 bonds (distance) P-C4' energy: -88.857 flat angles C4'-P-C4' energy: -112.514 flat angles P-C4'-P energy: -76.721 tors. eta vs tors. theta energy: -142.768 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2313.694202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.694202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.985749 (E_RNA) where: Base-Base interactions energy: -1598.578 where: short stacking energy: -687.654 Base-Backbone interact. energy: -0.118 local terms energy: -716.289981 where: bonds (distance) C4'-P energy: -118.396 bonds (distance) P-C4' energy: -122.975 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -115.498 tors. eta vs tors. theta energy: -210.442 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: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2224.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.982037 (E_RNA) where: Base-Base interactions energy: -1538.943 where: short stacking energy: -659.297 Base-Backbone interact. energy: -2.362 local terms energy: -684.677184 where: bonds (distance) C4'-P energy: -103.438 bonds (distance) P-C4' energy: -140.456 flat angles C4'-P-C4' energy: -143.951 flat angles P-C4'-P energy: -95.381 tors. eta vs tors. theta energy: -201.451 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2138.835080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.835080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.661569 (E_RNA) where: Base-Base interactions energy: -1470.865 where: short stacking energy: -620.943 Base-Backbone interact. energy: -1.248 local terms energy: -668.548209 where: bonds (distance) C4'-P energy: -116.486 bonds (distance) P-C4' energy: -128.367 flat angles C4'-P-C4' energy: -132.408 flat angles P-C4'-P energy: -99.825 tors. eta vs tors. theta energy: -191.461 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2015.293301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.293301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.728220 (E_RNA) where: Base-Base interactions energy: -1388.319 where: short stacking energy: -584.095 Base-Backbone interact. energy: -0.519 local terms energy: -627.890963 where: bonds (distance) C4'-P energy: -118.703 bonds (distance) P-C4' energy: -107.130 flat angles C4'-P-C4' energy: -138.207 flat angles P-C4'-P energy: -88.862 tors. eta vs tors. theta energy: -174.989 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2066.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.823514 (E_RNA) where: Base-Base interactions energy: -1436.488 where: short stacking energy: -598.251 Base-Backbone interact. energy: -1.460 local terms energy: -629.875504 where: bonds (distance) C4'-P energy: -122.943 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -141.225 flat angles P-C4'-P energy: -82.932 tors. eta vs tors. theta energy: -175.000 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1919.732814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.732814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.572083 (E_RNA) where: Base-Base interactions energy: -1319.322 where: short stacking energy: -541.656 Base-Backbone interact. energy: -3.144 local terms energy: -599.105678 where: bonds (distance) C4'-P energy: -104.968 bonds (distance) P-C4' energy: -109.355 flat angles C4'-P-C4' energy: -130.242 flat angles P-C4'-P energy: -88.255 tors. eta vs tors. theta energy: -166.285 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1808.388496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.388496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.400623 (E_RNA) where: Base-Base interactions energy: -1236.574 where: short stacking energy: -510.171 Base-Backbone interact. energy: -0.265 local terms energy: -575.561717 where: bonds (distance) C4'-P energy: -109.415 bonds (distance) P-C4' energy: -112.160 flat angles C4'-P-C4' energy: -112.945 flat angles P-C4'-P energy: -93.539 tors. eta vs tors. theta energy: -147.502 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1835.585883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.585883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.929509 (E_RNA) where: Base-Base interactions energy: -1278.032 where: short stacking energy: -509.395 Base-Backbone interact. energy: -3.503 local terms energy: -559.394104 where: bonds (distance) C4'-P energy: -98.866 bonds (distance) P-C4' energy: -118.940 flat angles C4'-P-C4' energy: -119.626 flat angles P-C4'-P energy: -74.643 tors. eta vs tors. theta energy: -147.318 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1680.833733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.833733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.918499 (E_RNA) where: Base-Base interactions energy: -1146.108 where: short stacking energy: -494.870 Base-Backbone interact. energy: 1.888 local terms energy: -547.697930 where: bonds (distance) C4'-P energy: -102.384 bonds (distance) P-C4' energy: -100.706 flat angles C4'-P-C4' energy: -130.003 flat angles P-C4'-P energy: -81.315 tors. eta vs tors. theta energy: -133.291 Dist. restrs. and SS energy: 11.085 (S_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: 395 Temperature: 1.350000 Total energy: -1627.378472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.741398 (E_RNA) where: Base-Base interactions energy: -1140.169 where: short stacking energy: -459.705 Base-Backbone interact. energy: -0.580 local terms energy: -488.992076 where: bonds (distance) C4'-P energy: -99.284 bonds (distance) P-C4' energy: -110.734 flat angles C4'-P-C4' energy: -103.395 flat angles P-C4'-P energy: -65.972 tors. eta vs tors. theta energy: -109.607 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2301.526137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.526137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.844788 (E_RNA) where: Base-Base interactions energy: -1616.710 where: short stacking energy: -664.112 Base-Backbone interact. energy: -3.865 local terms energy: -682.270066 where: bonds (distance) C4'-P energy: -112.203 bonds (distance) P-C4' energy: -133.537 flat angles C4'-P-C4' energy: -143.445 flat angles P-C4'-P energy: -100.259 tors. eta vs tors. theta energy: -192.827 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2216.622694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.622694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.721827 (E_RNA) where: Base-Base interactions energy: -1534.215 where: short stacking energy: -651.185 Base-Backbone interact. energy: -4.406 local terms energy: -679.100847 where: bonds (distance) C4'-P energy: -123.984 bonds (distance) P-C4' energy: -123.151 flat angles C4'-P-C4' energy: -133.827 flat angles P-C4'-P energy: -91.298 tors. eta vs tors. theta energy: -206.841 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2168.167321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.167321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.085977 (E_RNA) where: Base-Base interactions energy: -1509.853 where: short stacking energy: -644.806 Base-Backbone interact. energy: -3.035 local terms energy: -656.198057 where: bonds (distance) C4'-P energy: -113.066 bonds (distance) P-C4' energy: -114.458 flat angles C4'-P-C4' energy: -139.764 flat angles P-C4'-P energy: -96.805 tors. eta vs tors. theta energy: -192.104 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2050.370222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.370222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.595400 (E_RNA) where: Base-Base interactions energy: -1419.597 where: short stacking energy: -609.471 Base-Backbone interact. energy: -3.457 local terms energy: -628.542018 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -123.334 flat angles C4'-P-C4' energy: -129.283 flat angles P-C4'-P energy: -82.136 tors. eta vs tors. theta energy: -190.465 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2060.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.316565 (E_RNA) where: Base-Base interactions energy: -1459.816 where: short stacking energy: -599.099 Base-Backbone interact. energy: -4.640 local terms energy: -597.860743 where: bonds (distance) C4'-P energy: -102.242 bonds (distance) P-C4' energy: -108.660 flat angles C4'-P-C4' energy: -133.130 flat angles P-C4'-P energy: -75.553 tors. eta vs tors. theta energy: -178.275 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1883.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.277653 (E_RNA) where: Base-Base interactions energy: -1353.676 where: short stacking energy: -553.982 Base-Backbone interact. energy: 0.382 local terms energy: -530.984330 where: bonds (distance) C4'-P energy: -108.578 bonds (distance) P-C4' energy: -96.620 flat angles C4'-P-C4' energy: -115.179 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -139.116 Dist. restrs. and SS energy: 0.762 (S_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: 396 Temperature: 1.200000 Total energy: -1903.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.780697 (E_RNA) where: Base-Base interactions energy: -1313.881 where: short stacking energy: -532.663 Base-Backbone interact. energy: -1.391 local terms energy: -590.508422 where: bonds (distance) C4'-P energy: -101.924 bonds (distance) P-C4' energy: -103.626 flat angles C4'-P-C4' energy: -125.105 flat angles P-C4'-P energy: -91.823 tors. eta vs tors. theta energy: -168.030 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1783.068149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.068149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.546514 (E_RNA) where: Base-Base interactions energy: -1216.830 where: short stacking energy: -497.404 Base-Backbone interact. energy: 2.414 local terms energy: -571.131380 where: bonds (distance) C4'-P energy: -98.190 bonds (distance) P-C4' energy: -105.518 flat angles C4'-P-C4' energy: -133.802 flat angles P-C4'-P energy: -76.033 tors. eta vs tors. theta energy: -157.588 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1700.813824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.813824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.362362 (E_RNA) where: Base-Base interactions energy: -1187.212 where: short stacking energy: -512.654 Base-Backbone interact. energy: 2.154 local terms energy: -519.303850 where: bonds (distance) C4'-P energy: -86.586 bonds (distance) P-C4' energy: -85.543 flat angles C4'-P-C4' energy: -128.976 flat angles P-C4'-P energy: -67.203 tors. eta vs tors. theta energy: -150.996 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1608.599501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.599501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.631566 (E_RNA) where: Base-Base interactions energy: -1150.880 where: short stacking energy: -466.012 Base-Backbone interact. energy: -1.332 local terms energy: -460.419650 where: bonds (distance) C4'-P energy: -102.793 bonds (distance) P-C4' energy: -103.253 flat angles C4'-P-C4' energy: -92.788 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -107.781 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2289.520462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.520462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.438003 (E_RNA) where: Base-Base interactions energy: -1610.950 where: short stacking energy: -676.891 Base-Backbone interact. energy: 0.415 local terms energy: -680.902845 where: bonds (distance) C4'-P energy: -110.389 bonds (distance) P-C4' energy: -122.997 flat angles C4'-P-C4' energy: -147.190 flat angles P-C4'-P energy: -98.730 tors. eta vs tors. theta energy: -201.597 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2229.498824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.498824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.190526 (E_RNA) where: Base-Base interactions energy: -1553.947 where: short stacking energy: -656.948 Base-Backbone interact. energy: -0.479 local terms energy: -676.764332 where: bonds (distance) C4'-P energy: -118.477 bonds (distance) P-C4' energy: -116.651 flat angles C4'-P-C4' energy: -141.746 flat angles P-C4'-P energy: -99.291 tors. eta vs tors. theta energy: -200.600 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2126.513107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.513107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.131310 (E_RNA) where: Base-Base interactions energy: -1457.488 where: short stacking energy: -643.173 Base-Backbone interact. energy: -2.423 local terms energy: -668.220362 where: bonds (distance) C4'-P energy: -104.478 bonds (distance) P-C4' energy: -124.678 flat angles C4'-P-C4' energy: -137.970 flat angles P-C4'-P energy: -104.947 tors. eta vs tors. theta energy: -196.147 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2164.233011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.233011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.695917 (E_RNA) where: Base-Base interactions energy: -1502.691 where: short stacking energy: -631.552 Base-Backbone interact. energy: 0.106 local terms energy: -663.111179 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -113.455 flat angles C4'-P-C4' energy: -150.040 flat angles P-C4'-P energy: -86.317 tors. eta vs tors. theta energy: -196.498 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1998.331970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.331970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.178359 (E_RNA) where: Base-Base interactions energy: -1396.155 where: short stacking energy: -589.506 Base-Backbone interact. energy: -1.949 local terms energy: -603.075209 where: bonds (distance) C4'-P energy: -100.574 bonds (distance) P-C4' energy: -107.501 flat angles C4'-P-C4' energy: -129.707 flat angles P-C4'-P energy: -84.930 tors. eta vs tors. theta energy: -180.363 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1924.964100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.964100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.578856 (E_RNA) where: Base-Base interactions energy: -1302.953 where: short stacking energy: -557.526 Base-Backbone interact. energy: -2.666 local terms energy: -620.960202 where: bonds (distance) C4'-P energy: -109.643 bonds (distance) P-C4' energy: -112.558 flat angles C4'-P-C4' energy: -141.522 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -173.004 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1857.054155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.054155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.694329 (E_RNA) where: Base-Base interactions energy: -1267.713 where: short stacking energy: -531.129 Base-Backbone interact. energy: 3.619 local terms energy: -596.601248 where: bonds (distance) C4'-P energy: -118.866 bonds (distance) P-C4' energy: -108.984 flat angles C4'-P-C4' energy: -125.867 flat angles P-C4'-P energy: -81.220 tors. eta vs tors. theta energy: -161.664 Dist. restrs. and SS energy: 3.640 (S_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: 397 Temperature: 1.250000 Total energy: -1741.379346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.379346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.139004 (E_RNA) where: Base-Base interactions energy: -1196.596 where: short stacking energy: -507.432 Base-Backbone interact. energy: -1.579 local terms energy: -545.963816 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -95.418 flat angles C4'-P-C4' energy: -106.857 flat angles P-C4'-P energy: -79.674 tors. eta vs tors. theta energy: -150.232 Dist. restrs. and SS energy: 2.760 (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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1734.147592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.147592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.864040 (E_RNA) where: Base-Base interactions energy: -1222.720 where: short stacking energy: -495.628 Base-Backbone interact. energy: 5.027 local terms energy: -518.170769 where: bonds (distance) C4'-P energy: -94.301 bonds (distance) P-C4' energy: -94.477 flat angles C4'-P-C4' energy: -118.544 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -147.612 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1618.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.079448 (E_RNA) where: Base-Base interactions energy: -1119.059 where: short stacking energy: -451.775 Base-Backbone interact. energy: -0.192 local terms energy: -508.828282 where: bonds (distance) C4'-P energy: -102.458 bonds (distance) P-C4' energy: -97.104 flat angles C4'-P-C4' energy: -108.062 flat angles P-C4'-P energy: -65.597 tors. eta vs tors. theta energy: -135.608 Dist. restrs. and SS energy: 9.262 (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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2269.904408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.904408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.304243 (E_RNA) where: Base-Base interactions energy: -1575.472 where: short stacking energy: -662.482 Base-Backbone interact. energy: -4.968 local terms energy: -690.864012 where: bonds (distance) C4'-P energy: -128.013 bonds (distance) P-C4' energy: -108.038 flat angles C4'-P-C4' energy: -147.455 flat angles P-C4'-P energy: -104.815 tors. eta vs tors. theta energy: -202.543 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2269.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.282133 (E_RNA) where: Base-Base interactions energy: -1594.674 where: short stacking energy: -652.117 Base-Backbone interact. energy: -3.878 local terms energy: -672.729702 where: bonds (distance) C4'-P energy: -109.741 bonds (distance) P-C4' energy: -117.050 flat angles C4'-P-C4' energy: -149.740 flat angles P-C4'-P energy: -94.894 tors. eta vs tors. theta energy: -201.304 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2156.522653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.522653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.548356 (E_RNA) where: Base-Base interactions energy: -1510.876 where: short stacking energy: -646.856 Base-Backbone interact. energy: -1.868 local terms energy: -645.804263 where: bonds (distance) C4'-P energy: -113.872 bonds (distance) P-C4' energy: -121.601 flat angles C4'-P-C4' energy: -135.371 flat angles P-C4'-P energy: -86.606 tors. eta vs tors. theta energy: -188.356 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: 398 Temperature: 1.050000 Total energy: -2078.921149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.921149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.297136 (E_RNA) where: Base-Base interactions energy: -1427.281 where: short stacking energy: -599.904 Base-Backbone interact. energy: -2.572 local terms energy: -650.444756 where: bonds (distance) C4'-P energy: -116.769 bonds (distance) P-C4' energy: -131.350 flat angles C4'-P-C4' energy: -135.881 flat angles P-C4'-P energy: -92.983 tors. eta vs tors. theta energy: -173.461 Dist. restrs. and SS energy: 1.376 (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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1991.094168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.094168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.023414 (E_RNA) where: Base-Base interactions energy: -1348.271 where: short stacking energy: -578.744 Base-Backbone interact. energy: -0.327 local terms energy: -644.424880 where: bonds (distance) C4'-P energy: -105.503 bonds (distance) P-C4' energy: -128.055 flat angles C4'-P-C4' energy: -145.507 flat angles P-C4'-P energy: -82.020 tors. eta vs tors. theta energy: -183.339 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1935.665620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.665620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.782103 (E_RNA) where: Base-Base interactions energy: -1353.987 where: short stacking energy: -572.147 Base-Backbone interact. energy: -1.681 local terms energy: -582.113966 where: bonds (distance) C4'-P energy: -106.006 bonds (distance) P-C4' energy: -105.109 flat angles C4'-P-C4' energy: -124.311 flat angles P-C4'-P energy: -74.995 tors. eta vs tors. theta energy: -171.693 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1865.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.352872 (E_RNA) where: Base-Base interactions energy: -1316.758 where: short stacking energy: -541.278 Base-Backbone interact. energy: -3.192 local terms energy: -548.402654 where: bonds (distance) C4'-P energy: -105.947 bonds (distance) P-C4' energy: -87.859 flat angles C4'-P-C4' energy: -109.970 flat angles P-C4'-P energy: -85.299 tors. eta vs tors. theta energy: -159.327 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1759.031107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.031107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.756330 (E_RNA) where: Base-Base interactions energy: -1238.184 where: short stacking energy: -510.019 Base-Backbone interact. energy: -3.725 local terms energy: -519.847403 where: bonds (distance) C4'-P energy: -88.006 bonds (distance) P-C4' energy: -108.318 flat angles C4'-P-C4' energy: -114.407 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -146.875 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1735.235714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.235714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.545136 (E_RNA) where: Base-Base interactions energy: -1213.694 where: short stacking energy: -516.908 Base-Backbone interact. energy: 0.923 local terms energy: -524.774284 where: bonds (distance) C4'-P energy: -108.871 bonds (distance) P-C4' energy: -97.163 flat angles C4'-P-C4' energy: -116.278 flat angles P-C4'-P energy: -62.571 tors. eta vs tors. theta energy: -139.891 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1651.402902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.402902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.265312 (E_RNA) where: Base-Base interactions energy: -1161.254 where: short stacking energy: -478.575 Base-Backbone interact. energy: -3.980 local terms energy: -498.031108 where: bonds (distance) C4'-P energy: -84.994 bonds (distance) P-C4' energy: -94.024 flat angles C4'-P-C4' energy: -125.128 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -136.822 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2280.471344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.471344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.138819 (E_RNA) where: Base-Base interactions energy: -1583.189 where: short stacking energy: -666.276 Base-Backbone interact. energy: -4.123 local terms energy: -694.827544 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -124.572 flat angles C4'-P-C4' energy: -144.592 flat angles P-C4'-P energy: -106.856 tors. eta vs tors. theta energy: -194.790 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2263.649310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.649310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.889676 (E_RNA) where: Base-Base interactions energy: -1592.256 where: short stacking energy: -656.435 Base-Backbone interact. energy: -0.362 local terms energy: -673.271503 where: bonds (distance) C4'-P energy: -102.917 bonds (distance) P-C4' energy: -129.624 flat angles C4'-P-C4' energy: -146.107 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -202.208 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2144.267962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.267962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.419380 (E_RNA) where: Base-Base interactions energy: -1487.552 where: short stacking energy: -615.281 Base-Backbone interact. energy: -1.678 local terms energy: -657.189533 where: bonds (distance) C4'-P energy: -112.407 bonds (distance) P-C4' energy: -119.682 flat angles C4'-P-C4' energy: -141.429 flat angles P-C4'-P energy: -103.412 tors. eta vs tors. theta energy: -180.259 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2110.643843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.307921 (E_RNA) where: Base-Base interactions energy: -1442.831 where: short stacking energy: -613.581 Base-Backbone interact. energy: -2.683 local terms energy: -666.793674 where: bonds (distance) C4'-P energy: -99.346 bonds (distance) P-C4' energy: -133.474 flat angles C4'-P-C4' energy: -146.172 flat angles P-C4'-P energy: -98.438 tors. eta vs tors. theta energy: -189.363 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1989.593128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.593128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.258427 (E_RNA) where: Base-Base interactions energy: -1383.288 where: short stacking energy: -598.862 Base-Backbone interact. energy: -1.186 local terms energy: -606.784312 where: bonds (distance) C4'-P energy: -122.112 bonds (distance) P-C4' energy: -103.899 flat angles C4'-P-C4' energy: -122.605 flat angles P-C4'-P energy: -81.979 tors. eta vs tors. theta energy: -176.189 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1920.703700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.703700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.480386 (E_RNA) where: Base-Base interactions energy: -1321.362 where: short stacking energy: -535.674 Base-Backbone interact. energy: -1.615 local terms energy: -601.504126 where: bonds (distance) C4'-P energy: -100.046 bonds (distance) P-C4' energy: -118.374 flat angles C4'-P-C4' energy: -138.682 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -158.445 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1893.918940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.918940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.939095 (E_RNA) where: Base-Base interactions energy: -1306.332 where: short stacking energy: -541.094 Base-Backbone interact. energy: 4.030 local terms energy: -594.636864 where: bonds (distance) C4'-P energy: -113.743 bonds (distance) P-C4' energy: -99.040 flat angles C4'-P-C4' energy: -134.706 flat angles P-C4'-P energy: -72.963 tors. eta vs tors. theta energy: -174.184 Dist. restrs. and SS energy: 3.020 (S_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: 399 Temperature: 1.250000 Total energy: -1795.594518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.594518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.851177 (E_RNA) where: Base-Base interactions energy: -1254.386 where: short stacking energy: -499.913 Base-Backbone interact. energy: -4.599 local terms energy: -539.866572 where: bonds (distance) C4'-P energy: -87.359 bonds (distance) P-C4' energy: -106.655 flat angles C4'-P-C4' energy: -125.358 flat angles P-C4'-P energy: -74.279 tors. eta vs tors. theta energy: -146.215 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1712.655587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.482572 (E_RNA) where: Base-Base interactions energy: -1225.683 where: short stacking energy: -504.538 Base-Backbone interact. energy: 7.229 local terms energy: -496.028493 where: bonds (distance) C4'-P energy: -96.496 bonds (distance) P-C4' energy: -80.413 flat angles C4'-P-C4' energy: -108.885 flat angles P-C4'-P energy: -79.683 tors. eta vs tors. theta energy: -130.551 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1635.791998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.791998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.180175 (E_RNA) where: Base-Base interactions energy: -1132.418 where: short stacking energy: -472.166 Base-Backbone interact. energy: 0.649 local terms energy: -510.411332 where: bonds (distance) C4'-P energy: -106.802 bonds (distance) P-C4' energy: -95.631 flat angles C4'-P-C4' energy: -105.218 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -136.330 Dist. restrs. and SS energy: 6.388 (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: 400 Temperature: 0.900000 Total energy: -2343.802821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.802821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.450455 (E_RNA) where: Base-Base interactions energy: -1658.822 where: short stacking energy: -714.065 Base-Backbone interact. energy: -5.188 local terms energy: -681.441172 where: bonds (distance) C4'-P energy: -111.895 bonds (distance) P-C4' energy: -121.887 flat angles C4'-P-C4' energy: -142.810 flat angles P-C4'-P energy: -96.622 tors. eta vs tors. theta energy: -208.227 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2239.387612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.387612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.363832 (E_RNA) where: Base-Base interactions energy: -1548.358 where: short stacking energy: -649.786 Base-Backbone interact. energy: -0.935 local terms energy: -691.070561 where: bonds (distance) C4'-P energy: -120.754 bonds (distance) P-C4' energy: -126.491 flat angles C4'-P-C4' energy: -141.790 flat angles P-C4'-P energy: -106.335 tors. eta vs tors. theta energy: -195.701 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2179.347736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.347736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.724938 (E_RNA) where: Base-Base interactions energy: -1517.809 where: short stacking energy: -647.381 Base-Backbone interact. energy: 0.352 local terms energy: -664.268360 where: bonds (distance) C4'-P energy: -109.427 bonds (distance) P-C4' energy: -116.789 flat angles C4'-P-C4' energy: -147.255 flat angles P-C4'-P energy: -102.202 tors. eta vs tors. theta energy: -188.595 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2064.496403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.496403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.145131 (E_RNA) where: Base-Base interactions energy: -1422.708 where: short stacking energy: -592.833 Base-Backbone interact. energy: -3.116 local terms energy: -640.321532 where: bonds (distance) C4'-P energy: -106.499 bonds (distance) P-C4' energy: -128.287 flat angles C4'-P-C4' energy: -128.250 flat angles P-C4'-P energy: -99.061 tors. eta vs tors. theta energy: -178.225 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2018.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.353625 (E_RNA) where: Base-Base interactions energy: -1379.417 where: short stacking energy: -581.760 Base-Backbone interact. energy: -0.409 local terms energy: -639.527730 where: bonds (distance) C4'-P energy: -100.692 bonds (distance) P-C4' energy: -129.464 flat angles C4'-P-C4' energy: -142.679 flat angles P-C4'-P energy: -83.772 tors. eta vs tors. theta energy: -182.921 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1884.259567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.259567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.823769 (E_RNA) where: Base-Base interactions energy: -1336.438 where: short stacking energy: -555.184 Base-Backbone interact. energy: 1.051 local terms energy: -550.436438 where: bonds (distance) C4'-P energy: -106.134 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -125.774 flat angles P-C4'-P energy: -83.716 tors. eta vs tors. theta energy: -146.123 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1782.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.215988 (E_RNA) where: Base-Base interactions energy: -1253.091 where: short stacking energy: -521.925 Base-Backbone interact. energy: 1.525 local terms energy: -533.650083 where: bonds (distance) C4'-P energy: -92.485 bonds (distance) P-C4' energy: -98.996 flat angles C4'-P-C4' energy: -128.052 flat angles P-C4'-P energy: -67.466 tors. eta vs tors. theta energy: -146.650 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1854.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.874344 (E_RNA) where: Base-Base interactions energy: -1288.985 where: short stacking energy: -539.785 Base-Backbone interact. energy: -0.533 local terms energy: -569.355962 where: bonds (distance) C4'-P energy: -92.511 bonds (distance) P-C4' energy: -105.483 flat angles C4'-P-C4' energy: -135.211 flat angles P-C4'-P energy: -78.373 tors. eta vs tors. theta energy: -157.777 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1732.829001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.829001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.303830 (E_RNA) where: Base-Base interactions energy: -1204.976 where: short stacking energy: -491.849 Base-Backbone interact. energy: -3.665 local terms energy: -526.662061 where: bonds (distance) C4'-P energy: -88.004 bonds (distance) P-C4' energy: -100.477 flat angles C4'-P-C4' energy: -119.252 flat angles P-C4'-P energy: -79.559 tors. eta vs tors. theta energy: -139.370 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1615.191859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.191859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.699767 (E_RNA) where: Base-Base interactions energy: -1138.895 where: short stacking energy: -473.000 Base-Backbone interact. energy: -2.411 local terms energy: -477.393793 where: bonds (distance) C4'-P energy: -96.650 bonds (distance) P-C4' energy: -90.110 flat angles C4'-P-C4' energy: -101.869 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -127.451 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2313.766564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.766564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.158287 (E_RNA) where: Base-Base interactions energy: -1608.258 where: short stacking energy: -674.620 Base-Backbone interact. energy: -3.252 local terms energy: -703.647592 where: bonds (distance) C4'-P energy: -123.574 bonds (distance) P-C4' energy: -138.522 flat angles C4'-P-C4' energy: -139.902 flat angles P-C4'-P energy: -97.452 tors. eta vs tors. theta energy: -204.197 Dist. restrs. and SS energy: 1.392 (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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2238.344801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.344801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.426639 (E_RNA) where: Base-Base interactions energy: -1540.088 where: short stacking energy: -632.552 Base-Backbone interact. energy: -4.057 local terms energy: -696.282076 where: bonds (distance) C4'-P energy: -115.916 bonds (distance) P-C4' energy: -128.995 flat angles C4'-P-C4' energy: -146.340 flat angles P-C4'-P energy: -105.385 tors. eta vs tors. theta energy: -199.647 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2156.932770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.932770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.213841 (E_RNA) where: Base-Base interactions energy: -1489.637 where: short stacking energy: -628.451 Base-Backbone interact. energy: -2.101 local terms energy: -666.475367 where: bonds (distance) C4'-P energy: -132.775 bonds (distance) P-C4' energy: -118.385 flat angles C4'-P-C4' energy: -136.402 flat angles P-C4'-P energy: -87.564 tors. eta vs tors. theta energy: -191.350 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2057.365355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.365355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.857304 (E_RNA) where: Base-Base interactions energy: -1406.581 where: short stacking energy: -603.092 Base-Backbone interact. energy: -3.136 local terms energy: -650.139900 where: bonds (distance) C4'-P energy: -113.849 bonds (distance) P-C4' energy: -121.411 flat angles C4'-P-C4' energy: -143.687 flat angles P-C4'-P energy: -84.793 tors. eta vs tors. theta energy: -186.400 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2041.819009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.819009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.921766 (E_RNA) where: Base-Base interactions energy: -1427.844 where: short stacking energy: -613.724 Base-Backbone interact. energy: -0.067 local terms energy: -616.010752 where: bonds (distance) C4'-P energy: -111.712 bonds (distance) P-C4' energy: -93.180 flat angles C4'-P-C4' energy: -136.636 flat angles P-C4'-P energy: -89.418 tors. eta vs tors. theta energy: -185.065 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1903.659933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.659933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.270559 (E_RNA) where: Base-Base interactions energy: -1336.678 where: short stacking energy: -544.924 Base-Backbone interact. energy: -2.541 local terms energy: -567.052415 where: bonds (distance) C4'-P energy: -108.212 bonds (distance) P-C4' energy: -91.715 flat angles C4'-P-C4' energy: -125.916 flat angles P-C4'-P energy: -81.073 tors. eta vs tors. theta energy: -160.137 Dist. restrs. and SS energy: 2.611 (S_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: 401 Temperature: 1.200000 Total energy: -1868.932625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.932625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.444322 (E_RNA) where: Base-Base interactions energy: -1267.895 where: short stacking energy: -533.984 Base-Backbone interact. energy: -2.486 local terms energy: -600.063970 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -113.279 flat angles C4'-P-C4' energy: -110.517 flat angles P-C4'-P energy: -94.153 tors. eta vs tors. theta energy: -160.152 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1843.872452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.872452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.498258 (E_RNA) where: Base-Base interactions energy: -1286.870 where: short stacking energy: -537.985 Base-Backbone interact. energy: -2.836 local terms energy: -556.791769 where: bonds (distance) C4'-P energy: -89.830 bonds (distance) P-C4' energy: -96.028 flat angles C4'-P-C4' energy: -128.457 flat angles P-C4'-P energy: -82.719 tors. eta vs tors. theta energy: -159.759 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1728.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.422128 (E_RNA) where: Base-Base interactions energy: -1191.581 where: short stacking energy: -472.760 Base-Backbone interact. energy: -0.388 local terms energy: -539.453332 where: bonds (distance) C4'-P energy: -103.048 bonds (distance) P-C4' energy: -88.804 flat angles C4'-P-C4' energy: -121.492 flat angles P-C4'-P energy: -82.495 tors. eta vs tors. theta energy: -143.614 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1630.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.047128 (E_RNA) where: Base-Base interactions energy: -1144.944 where: short stacking energy: -471.142 Base-Backbone interact. energy: -3.378 local terms energy: -489.725090 where: bonds (distance) C4'-P energy: -108.337 bonds (distance) P-C4' energy: -86.112 flat angles C4'-P-C4' energy: -97.099 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -132.555 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2287.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.741239 (E_RNA) where: Base-Base interactions energy: -1592.421 where: short stacking energy: -677.791 Base-Backbone interact. energy: 0.181 local terms energy: -696.500691 where: bonds (distance) C4'-P energy: -127.766 bonds (distance) P-C4' energy: -127.136 flat angles C4'-P-C4' energy: -142.595 flat angles P-C4'-P energy: -94.069 tors. eta vs tors. theta energy: -204.935 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2249.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.654995 (E_RNA) where: Base-Base interactions energy: -1562.876 where: short stacking energy: -655.450 Base-Backbone interact. energy: -2.561 local terms energy: -685.218570 where: bonds (distance) C4'-P energy: -117.231 bonds (distance) P-C4' energy: -109.346 flat angles C4'-P-C4' energy: -155.683 flat angles P-C4'-P energy: -101.537 tors. eta vs tors. theta energy: -201.422 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2140.660032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.660032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.067452 (E_RNA) where: Base-Base interactions energy: -1501.609 where: short stacking energy: -624.736 Base-Backbone interact. energy: -1.246 local terms energy: -639.212994 where: bonds (distance) C4'-P energy: -121.486 bonds (distance) P-C4' energy: -113.396 flat angles C4'-P-C4' energy: -133.819 flat angles P-C4'-P energy: -95.116 tors. eta vs tors. theta energy: -175.395 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2075.598107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.598107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.680427 (E_RNA) where: Base-Base interactions energy: -1430.703 where: short stacking energy: -618.420 Base-Backbone interact. energy: -0.818 local terms energy: -645.159512 where: bonds (distance) C4'-P energy: -109.055 bonds (distance) P-C4' energy: -117.867 flat angles C4'-P-C4' energy: -142.409 flat angles P-C4'-P energy: -91.305 tors. eta vs tors. theta energy: -184.524 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2014.137555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.137555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.595410 (E_RNA) where: Base-Base interactions energy: -1427.841 where: short stacking energy: -624.852 Base-Backbone interact. energy: -1.708 local terms energy: -586.047046 where: bonds (distance) C4'-P energy: -96.413 bonds (distance) P-C4' energy: -95.694 flat angles C4'-P-C4' energy: -118.827 flat angles P-C4'-P energy: -91.781 tors. eta vs tors. theta energy: -183.333 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1906.385063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.385063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.070678 (E_RNA) where: Base-Base interactions energy: -1304.814 where: short stacking energy: -540.759 Base-Backbone interact. energy: -0.102 local terms energy: -603.154420 where: bonds (distance) C4'-P energy: -108.310 bonds (distance) P-C4' energy: -114.166 flat angles C4'-P-C4' energy: -130.657 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -157.116 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1882.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.809702 (E_RNA) where: Base-Base interactions energy: -1302.064 where: short stacking energy: -544.085 Base-Backbone interact. energy: -2.001 local terms energy: -581.744179 where: bonds (distance) C4'-P energy: -99.717 bonds (distance) P-C4' energy: -124.109 flat angles C4'-P-C4' energy: -124.623 flat angles P-C4'-P energy: -83.887 tors. eta vs tors. theta energy: -149.409 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1805.977392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.977392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.673256 (E_RNA) where: Base-Base interactions energy: -1245.814 where: short stacking energy: -519.768 Base-Backbone interact. energy: -0.359 local terms energy: -562.500092 where: bonds (distance) C4'-P energy: -96.142 bonds (distance) P-C4' energy: -83.580 flat angles C4'-P-C4' energy: -138.552 flat angles P-C4'-P energy: -88.219 tors. eta vs tors. theta energy: -156.007 Dist. restrs. and SS energy: 2.696 (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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1727.440861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.269172 (E_RNA) where: Base-Base interactions energy: -1208.097 where: short stacking energy: -489.235 Base-Backbone interact. energy: -2.094 local terms energy: -521.078353 where: bonds (distance) C4'-P energy: -111.522 bonds (distance) P-C4' energy: -90.848 flat angles C4'-P-C4' energy: -99.563 flat angles P-C4'-P energy: -75.567 tors. eta vs tors. theta energy: -143.579 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1641.752486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.752486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.074700 (E_RNA) where: Base-Base interactions energy: -1158.119 where: short stacking energy: -477.962 Base-Backbone interact. energy: 4.718 local terms energy: -493.673933 where: bonds (distance) C4'-P energy: -99.283 bonds (distance) P-C4' energy: -99.183 flat angles C4'-P-C4' energy: -91.425 flat angles P-C4'-P energy: -65.519 tors. eta vs tors. theta energy: -138.265 Dist. restrs. and SS energy: 5.322 (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: 403 Temperature: 0.900000 Total energy: -2321.024600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.024600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.717766 (E_RNA) where: Base-Base interactions energy: -1625.297 where: short stacking energy: -670.885 Base-Backbone interact. energy: -4.866 local terms energy: -692.554117 where: bonds (distance) C4'-P energy: -109.661 bonds (distance) P-C4' energy: -125.556 flat angles C4'-P-C4' energy: -155.026 flat angles P-C4'-P energy: -97.882 tors. eta vs tors. theta energy: -204.429 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2216.610132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.610132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.982562 (E_RNA) where: Base-Base interactions energy: -1520.277 where: short stacking energy: -629.118 Base-Backbone interact. energy: -2.816 local terms energy: -695.889612 where: bonds (distance) C4'-P energy: -143.471 bonds (distance) P-C4' energy: -128.712 flat angles C4'-P-C4' energy: -137.143 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -188.641 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2172.578801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.578801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.589593 (E_RNA) where: Base-Base interactions energy: -1516.059 where: short stacking energy: -642.836 Base-Backbone interact. energy: -1.910 local terms energy: -656.621162 where: bonds (distance) C4'-P energy: -113.384 bonds (distance) P-C4' energy: -127.620 flat angles C4'-P-C4' energy: -133.557 flat angles P-C4'-P energy: -89.781 tors. eta vs tors. theta energy: -192.280 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2073.026159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.026159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.602337 (E_RNA) where: Base-Base interactions energy: -1403.452 where: short stacking energy: -591.354 Base-Backbone interact. energy: -2.964 local terms energy: -669.186412 where: bonds (distance) C4'-P energy: -118.390 bonds (distance) P-C4' energy: -126.009 flat angles C4'-P-C4' energy: -143.148 flat angles P-C4'-P energy: -94.364 tors. eta vs tors. theta energy: -187.275 Dist. restrs. and SS energy: 2.576 (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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2014.089726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.089726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.054955 (E_RNA) where: Base-Base interactions energy: -1403.306 where: short stacking energy: -580.494 Base-Backbone interact. energy: -1.508 local terms energy: -611.240968 where: bonds (distance) C4'-P energy: -106.630 bonds (distance) P-C4' energy: -123.754 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -82.600 tors. eta vs tors. theta energy: -172.828 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1872.281720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.281720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.024562 (E_RNA) where: Base-Base interactions energy: -1310.427 where: short stacking energy: -536.549 Base-Backbone interact. energy: -0.513 local terms energy: -564.084890 where: bonds (distance) C4'-P energy: -112.432 bonds (distance) P-C4' energy: -113.136 flat angles C4'-P-C4' energy: -111.215 flat angles P-C4'-P energy: -81.104 tors. eta vs tors. theta energy: -146.198 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1880.259386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.359227 (E_RNA) where: Base-Base interactions energy: -1304.854 where: short stacking energy: -553.021 Base-Backbone interact. energy: -1.283 local terms energy: -576.222443 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -109.408 flat angles C4'-P-C4' energy: -119.587 flat angles P-C4'-P energy: -78.889 tors. eta vs tors. theta energy: -166.308 Dist. restrs. and SS energy: 2.100 (S_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: 403 Temperature: 1.250000 Total energy: -1794.054066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.054066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.518488 (E_RNA) where: Base-Base interactions energy: -1231.610 where: short stacking energy: -509.265 Base-Backbone interact. energy: -2.930 local terms energy: -561.979084 where: bonds (distance) C4'-P energy: -94.526 bonds (distance) P-C4' energy: -129.069 flat angles C4'-P-C4' energy: -120.711 flat angles P-C4'-P energy: -68.986 tors. eta vs tors. theta energy: -148.687 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1706.676920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.676920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.970263 (E_RNA) where: Base-Base interactions energy: -1199.746 where: short stacking energy: -492.198 Base-Backbone interact. energy: -4.305 local terms energy: -507.919539 where: bonds (distance) C4'-P energy: -118.167 bonds (distance) P-C4' energy: -96.289 flat angles C4'-P-C4' energy: -91.866 flat angles P-C4'-P energy: -74.991 tors. eta vs tors. theta energy: -126.607 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1636.244928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.244928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.008191 (E_RNA) where: Base-Base interactions energy: -1142.941 where: short stacking energy: -469.125 Base-Backbone interact. energy: 0.856 local terms energy: -496.923982 where: bonds (distance) C4'-P energy: -106.439 bonds (distance) P-C4' energy: -89.996 flat angles C4'-P-C4' energy: -98.483 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -138.199 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2326.259282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.259282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.275471 (E_RNA) where: Base-Base interactions energy: -1619.586 where: short stacking energy: -677.518 Base-Backbone interact. energy: -2.443 local terms energy: -705.245508 where: bonds (distance) C4'-P energy: -129.768 bonds (distance) P-C4' energy: -115.337 flat angles C4'-P-C4' energy: -148.942 flat angles P-C4'-P energy: -98.618 tors. eta vs tors. theta energy: -212.580 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2225.241274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.241274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.297656 (E_RNA) where: Base-Base interactions energy: -1548.927 where: short stacking energy: -665.376 Base-Backbone interact. energy: -1.284 local terms energy: -676.086769 where: bonds (distance) C4'-P energy: -106.783 bonds (distance) P-C4' energy: -122.030 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -112.502 tors. eta vs tors. theta energy: -195.537 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2133.761404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.761404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.649040 (E_RNA) where: Base-Base interactions energy: -1463.923 where: short stacking energy: -608.061 Base-Backbone interact. energy: -3.584 local terms energy: -667.142255 where: bonds (distance) C4'-P energy: -123.253 bonds (distance) P-C4' energy: -133.217 flat angles C4'-P-C4' energy: -138.025 flat angles P-C4'-P energy: -90.933 tors. eta vs tors. theta energy: -181.714 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2062.172905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.172905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.466765 (E_RNA) where: Base-Base interactions energy: -1442.822 where: short stacking energy: -617.201 Base-Backbone interact. energy: -3.056 local terms energy: -619.588507 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -122.441 flat angles C4'-P-C4' energy: -127.530 flat angles P-C4'-P energy: -77.812 tors. eta vs tors. theta energy: -186.335 Dist. restrs. and SS energy: 3.294 (S_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: 404 Temperature: 1.100000 Total energy: -2037.461284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.461284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.903115 (E_RNA) where: Base-Base interactions energy: -1416.735 where: short stacking energy: -600.775 Base-Backbone interact. energy: -3.903 local terms energy: -619.264863 where: bonds (distance) C4'-P energy: -122.120 bonds (distance) P-C4' energy: -108.585 flat angles C4'-P-C4' energy: -126.186 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -181.921 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1864.087463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.087463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.257515 (E_RNA) where: Base-Base interactions energy: -1292.997 where: short stacking energy: -571.312 Base-Backbone interact. energy: -1.631 local terms energy: -571.630069 where: bonds (distance) C4'-P energy: -107.339 bonds (distance) P-C4' energy: -103.579 flat angles C4'-P-C4' energy: -119.546 flat angles P-C4'-P energy: -72.941 tors. eta vs tors. theta energy: -168.225 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1868.299167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.299167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.290456 (E_RNA) where: Base-Base interactions energy: -1292.488 where: short stacking energy: -561.488 Base-Backbone interact. energy: -3.183 local terms energy: -574.620300 where: bonds (distance) C4'-P energy: -106.779 bonds (distance) P-C4' energy: -103.000 flat angles C4'-P-C4' energy: -114.558 flat angles P-C4'-P energy: -87.477 tors. eta vs tors. theta energy: -162.806 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1798.955306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.955306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.632061 (E_RNA) where: Base-Base interactions energy: -1229.138 where: short stacking energy: -488.274 Base-Backbone interact. energy: -3.778 local terms energy: -569.716200 where: bonds (distance) C4'-P energy: -101.338 bonds (distance) P-C4' energy: -118.429 flat angles C4'-P-C4' energy: -130.809 flat angles P-C4'-P energy: -78.966 tors. eta vs tors. theta energy: -140.174 Dist. restrs. and SS energy: 3.677 (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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1681.829222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.829222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.908753 (E_RNA) where: Base-Base interactions energy: -1160.289 where: short stacking energy: -462.447 Base-Backbone interact. energy: -1.821 local terms energy: -522.799132 where: bonds (distance) C4'-P energy: -94.674 bonds (distance) P-C4' energy: -115.458 flat angles C4'-P-C4' energy: -103.057 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -136.590 Dist. restrs. and SS energy: 3.080 (S_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: 404 Temperature: 1.350000 Total energy: -1577.710369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.710369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.460622 (E_RNA) where: Base-Base interactions energy: -1120.561 where: short stacking energy: -474.835 Base-Backbone interact. energy: 2.504 local terms energy: -473.403649 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -107.326 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -137.354 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2316.351965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.351965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.261990 (E_RNA) where: Base-Base interactions energy: -1605.679 where: short stacking energy: -671.869 Base-Backbone interact. energy: -5.205 local terms energy: -706.377626 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -131.887 flat angles C4'-P-C4' energy: -146.326 flat angles P-C4'-P energy: -98.083 tors. eta vs tors. theta energy: -213.569 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2250.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.474705 (E_RNA) where: Base-Base interactions energy: -1576.338 where: short stacking energy: -659.518 Base-Backbone interact. energy: -3.347 local terms energy: -672.790088 where: bonds (distance) C4'-P energy: -130.761 bonds (distance) P-C4' energy: -121.192 flat angles C4'-P-C4' energy: -132.758 flat angles P-C4'-P energy: -100.516 tors. eta vs tors. theta energy: -187.563 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2185.841797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.841797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.320168 (E_RNA) where: Base-Base interactions energy: -1518.988 where: short stacking energy: -642.770 Base-Backbone interact. energy: 0.398 local terms energy: -669.730526 where: bonds (distance) C4'-P energy: -128.896 bonds (distance) P-C4' energy: -130.924 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -90.001 tors. eta vs tors. theta energy: -181.326 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2054.293779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.293779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.310294 (E_RNA) where: Base-Base interactions energy: -1414.481 where: short stacking energy: -609.939 Base-Backbone interact. energy: -3.051 local terms energy: -638.778692 where: bonds (distance) C4'-P energy: -122.313 bonds (distance) P-C4' energy: -113.110 flat angles C4'-P-C4' energy: -139.780 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -180.256 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2038.937079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.937079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.854821 (E_RNA) where: Base-Base interactions energy: -1404.903 where: short stacking energy: -595.089 Base-Backbone interact. energy: 1.886 local terms energy: -638.837620 where: bonds (distance) C4'-P energy: -114.873 bonds (distance) P-C4' energy: -112.851 flat angles C4'-P-C4' energy: -134.063 flat angles P-C4'-P energy: -98.331 tors. eta vs tors. theta energy: -178.720 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1961.205761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.205761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.358096 (E_RNA) where: Base-Base interactions energy: -1360.509 where: short stacking energy: -569.173 Base-Backbone interact. energy: -0.211 local terms energy: -602.638165 where: bonds (distance) C4'-P energy: -118.663 bonds (distance) P-C4' energy: -96.224 flat angles C4'-P-C4' energy: -121.659 flat angles P-C4'-P energy: -91.695 tors. eta vs tors. theta energy: -174.397 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1837.899723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.899723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.839072 (E_RNA) where: Base-Base interactions energy: -1285.585 where: short stacking energy: -538.417 Base-Backbone interact. energy: 0.956 local terms energy: -555.210158 where: bonds (distance) C4'-P energy: -96.094 bonds (distance) P-C4' energy: -102.583 flat angles C4'-P-C4' energy: -117.906 flat angles P-C4'-P energy: -81.155 tors. eta vs tors. theta energy: -157.472 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1774.228144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.228144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.033145 (E_RNA) where: Base-Base interactions energy: -1218.380 where: short stacking energy: -535.477 Base-Backbone interact. energy: -1.396 local terms energy: -558.257299 where: bonds (distance) C4'-P energy: -101.157 bonds (distance) P-C4' energy: -105.749 flat angles C4'-P-C4' energy: -116.583 flat angles P-C4'-P energy: -83.486 tors. eta vs tors. theta energy: -151.283 Dist. restrs. and SS energy: 3.805 (S_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: 405 Temperature: 1.300000 Total energy: -1693.143324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.143324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.327250 (E_RNA) where: Base-Base interactions energy: -1128.969 where: short stacking energy: -474.584 Base-Backbone interact. energy: 0.830 local terms energy: -569.187910 where: bonds (distance) C4'-P energy: -107.352 bonds (distance) P-C4' energy: -116.579 flat angles C4'-P-C4' energy: -123.473 flat angles P-C4'-P energy: -81.178 tors. eta vs tors. theta energy: -140.605 Dist. restrs. and SS energy: 4.184 (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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1619.082110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.082110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.139964 (E_RNA) where: Base-Base interactions energy: -1090.547 where: short stacking energy: -449.748 Base-Backbone interact. energy: -2.239 local terms energy: -533.353580 where: bonds (distance) C4'-P energy: -115.516 bonds (distance) P-C4' energy: -108.515 flat angles C4'-P-C4' energy: -112.774 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -128.642 Dist. restrs. and SS energy: 7.058 (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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2337.771829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.771829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.678953 (E_RNA) where: Base-Base interactions energy: -1651.553 where: short stacking energy: -660.422 Base-Backbone interact. energy: -2.581 local terms energy: -684.545182 where: bonds (distance) C4'-P energy: -120.731 bonds (distance) P-C4' energy: -128.667 flat angles C4'-P-C4' energy: -143.687 flat angles P-C4'-P energy: -95.243 tors. eta vs tors. theta energy: -196.218 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2246.823517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.823517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.317385 (E_RNA) where: Base-Base interactions energy: -1574.384 where: short stacking energy: -655.767 Base-Backbone interact. energy: -1.302 local terms energy: -672.632092 where: bonds (distance) C4'-P energy: -121.264 bonds (distance) P-C4' energy: -122.148 flat angles C4'-P-C4' energy: -141.793 flat angles P-C4'-P energy: -84.190 tors. eta vs tors. theta energy: -203.238 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2185.257066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.257066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.724175 (E_RNA) where: Base-Base interactions energy: -1524.811 where: short stacking energy: -648.767 Base-Backbone interact. energy: -0.392 local terms energy: -661.520975 where: bonds (distance) C4'-P energy: -127.082 bonds (distance) P-C4' energy: -118.905 flat angles C4'-P-C4' energy: -127.716 flat angles P-C4'-P energy: -96.429 tors. eta vs tors. theta energy: -191.389 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2081.501679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.501679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.460702 (E_RNA) where: Base-Base interactions energy: -1444.374 where: short stacking energy: -613.805 Base-Backbone interact. energy: -3.462 local terms energy: -634.625362 where: bonds (distance) C4'-P energy: -120.745 bonds (distance) P-C4' energy: -107.673 flat angles C4'-P-C4' energy: -131.622 flat angles P-C4'-P energy: -89.282 tors. eta vs tors. theta energy: -185.304 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2028.268730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.268730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.093519 (E_RNA) where: Base-Base interactions energy: -1402.731 where: short stacking energy: -580.957 Base-Backbone interact. energy: -0.758 local terms energy: -627.604315 where: bonds (distance) C4'-P energy: -114.847 bonds (distance) P-C4' energy: -103.743 flat angles C4'-P-C4' energy: -134.019 flat angles P-C4'-P energy: -88.168 tors. eta vs tors. theta energy: -186.828 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1933.369613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.369613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.969672 (E_RNA) where: Base-Base interactions energy: -1318.584 where: short stacking energy: -547.606 Base-Backbone interact. energy: -0.495 local terms energy: -616.890285 where: bonds (distance) C4'-P energy: -112.978 bonds (distance) P-C4' energy: -115.114 flat angles C4'-P-C4' energy: -131.442 flat angles P-C4'-P energy: -93.241 tors. eta vs tors. theta energy: -164.116 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1809.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.267251 (E_RNA) where: Base-Base interactions energy: -1241.506 where: short stacking energy: -513.386 Base-Backbone interact. energy: -1.626 local terms energy: -568.135075 where: bonds (distance) C4'-P energy: -104.356 bonds (distance) P-C4' energy: -112.431 flat angles C4'-P-C4' energy: -117.098 flat angles P-C4'-P energy: -93.092 tors. eta vs tors. theta energy: -141.157 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1778.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.137214 (E_RNA) where: Base-Base interactions energy: -1231.253 where: short stacking energy: -520.488 Base-Backbone interact. energy: -3.800 local terms energy: -547.084203 where: bonds (distance) C4'-P energy: -102.891 bonds (distance) P-C4' energy: -99.322 flat angles C4'-P-C4' energy: -111.320 flat angles P-C4'-P energy: -76.481 tors. eta vs tors. theta energy: -157.071 Dist. restrs. and SS energy: 3.323 (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: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1707.735927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.735927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.128409 (E_RNA) where: Base-Base interactions energy: -1196.423 where: short stacking energy: -485.562 Base-Backbone interact. energy: -3.365 local terms energy: -512.341149 where: bonds (distance) C4'-P energy: -102.807 bonds (distance) P-C4' energy: -97.171 flat angles C4'-P-C4' energy: -101.581 flat angles P-C4'-P energy: -65.173 tors. eta vs tors. theta energy: -145.609 Dist. restrs. and SS energy: 4.392 (S_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: 406 Temperature: 1.350000 Total energy: -1623.477196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.477196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.560590 (E_RNA) where: Base-Base interactions energy: -1148.005 where: short stacking energy: -485.093 Base-Backbone interact. energy: 0.379 local terms energy: -487.934809 where: bonds (distance) C4'-P energy: -103.782 bonds (distance) P-C4' energy: -93.122 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -61.582 tors. eta vs tors. theta energy: -138.551 Dist. restrs. and SS energy: 12.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2331.193730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.193730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.698872 (E_RNA) where: Base-Base interactions energy: -1619.851 where: short stacking energy: -661.831 Base-Backbone interact. energy: -1.150 local terms energy: -711.697374 where: bonds (distance) C4'-P energy: -127.956 bonds (distance) P-C4' energy: -136.862 flat angles C4'-P-C4' energy: -143.556 flat angles P-C4'-P energy: -100.249 tors. eta vs tors. theta energy: -203.076 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2255.734136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.345976 (E_RNA) where: Base-Base interactions energy: -1541.817 where: short stacking energy: -657.729 Base-Backbone interact. energy: -3.559 local terms energy: -711.969997 where: bonds (distance) C4'-P energy: -126.505 bonds (distance) P-C4' energy: -143.162 flat angles C4'-P-C4' energy: -139.476 flat angles P-C4'-P energy: -104.252 tors. eta vs tors. theta energy: -198.575 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2154.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.487066 (E_RNA) where: Base-Base interactions energy: -1497.798 where: short stacking energy: -615.224 Base-Backbone interact. energy: -3.708 local terms energy: -654.980790 where: bonds (distance) C4'-P energy: -115.334 bonds (distance) P-C4' energy: -127.441 flat angles C4'-P-C4' energy: -132.057 flat angles P-C4'-P energy: -101.448 tors. eta vs tors. theta energy: -178.700 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2111.571646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.571646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.118180 (E_RNA) where: Base-Base interactions energy: -1469.107 where: short stacking energy: -638.893 Base-Backbone interact. energy: -1.358 local terms energy: -642.652942 where: bonds (distance) C4'-P energy: -111.180 bonds (distance) P-C4' energy: -110.633 flat angles C4'-P-C4' energy: -143.779 flat angles P-C4'-P energy: -83.456 tors. eta vs tors. theta energy: -193.605 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2025.001745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.001745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.687407 (E_RNA) where: Base-Base interactions energy: -1407.701 where: short stacking energy: -599.134 Base-Backbone interact. energy: -2.795 local terms energy: -617.191033 where: bonds (distance) C4'-P energy: -102.599 bonds (distance) P-C4' energy: -121.885 flat angles C4'-P-C4' energy: -129.473 flat angles P-C4'-P energy: -83.654 tors. eta vs tors. theta energy: -179.580 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1952.069037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.069037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.568203 (E_RNA) where: Base-Base interactions energy: -1346.922 where: short stacking energy: -534.372 Base-Backbone interact. energy: 2.201 local terms energy: -608.846732 where: bonds (distance) C4'-P energy: -116.838 bonds (distance) P-C4' energy: -126.578 flat angles C4'-P-C4' energy: -117.297 flat angles P-C4'-P energy: -87.248 tors. eta vs tors. theta energy: -160.886 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1826.687614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.687614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.902992 (E_RNA) where: Base-Base interactions energy: -1280.912 where: short stacking energy: -528.759 Base-Backbone interact. energy: -1.316 local terms energy: -546.675218 where: bonds (distance) C4'-P energy: -92.328 bonds (distance) P-C4' energy: -102.472 flat angles C4'-P-C4' energy: -130.232 flat angles P-C4'-P energy: -78.705 tors. eta vs tors. theta energy: -142.938 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1789.807507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.807507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.966939 (E_RNA) where: Base-Base interactions energy: -1246.491 where: short stacking energy: -526.271 Base-Backbone interact. energy: -1.482 local terms energy: -546.993224 where: bonds (distance) C4'-P energy: -101.136 bonds (distance) P-C4' energy: -91.503 flat angles C4'-P-C4' energy: -118.079 flat angles P-C4'-P energy: -78.808 tors. eta vs tors. theta energy: -157.468 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1730.910691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.910691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.897694 (E_RNA) where: Base-Base interactions energy: -1208.210 where: short stacking energy: -504.999 Base-Backbone interact. energy: -1.392 local terms energy: -525.295765 where: bonds (distance) C4'-P energy: -86.349 bonds (distance) P-C4' energy: -97.605 flat angles C4'-P-C4' energy: -116.014 flat angles P-C4'-P energy: -92.252 tors. eta vs tors. theta energy: -133.075 Dist. restrs. and SS energy: 3.987 (S_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: 407 Temperature: 1.350000 Total energy: -1598.082312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.860595 (E_RNA) where: Base-Base interactions energy: -1118.201 where: short stacking energy: -478.752 Base-Backbone interact. energy: -3.656 local terms energy: -482.003663 where: bonds (distance) C4'-P energy: -80.373 bonds (distance) P-C4' energy: -104.505 flat angles C4'-P-C4' energy: -96.622 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -134.284 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2308.921101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.921101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.012490 (E_RNA) where: Base-Base interactions energy: -1605.330 where: short stacking energy: -663.822 Base-Backbone interact. energy: -3.323 local terms energy: -701.358677 where: bonds (distance) C4'-P energy: -129.001 bonds (distance) P-C4' energy: -135.323 flat angles C4'-P-C4' energy: -138.436 flat angles P-C4'-P energy: -90.876 tors. eta vs tors. theta energy: -207.723 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: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2255.107256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.107256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.482166 (E_RNA) where: Base-Base interactions energy: -1565.667 where: short stacking energy: -650.602 Base-Backbone interact. energy: -3.793 local terms energy: -687.021566 where: bonds (distance) C4'-P energy: -118.775 bonds (distance) P-C4' energy: -114.706 flat angles C4'-P-C4' energy: -152.486 flat angles P-C4'-P energy: -97.256 tors. eta vs tors. theta energy: -203.799 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2210.922994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.922994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.659757 (E_RNA) where: Base-Base interactions energy: -1538.648 where: short stacking energy: -646.604 Base-Backbone interact. energy: -1.483 local terms energy: -672.528672 where: bonds (distance) C4'-P energy: -118.852 bonds (distance) P-C4' energy: -119.310 flat angles C4'-P-C4' energy: -137.191 flat angles P-C4'-P energy: -103.542 tors. eta vs tors. theta energy: -193.633 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2106.003765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.003765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.207481 (E_RNA) where: Base-Base interactions energy: -1453.442 where: short stacking energy: -624.593 Base-Backbone interact. energy: -0.124 local terms energy: -654.641096 where: bonds (distance) C4'-P energy: -124.910 bonds (distance) P-C4' energy: -120.060 flat angles C4'-P-C4' energy: -142.952 flat angles P-C4'-P energy: -91.044 tors. eta vs tors. theta energy: -175.676 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1970.451646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.451646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.284645 (E_RNA) where: Base-Base interactions energy: -1363.157 where: short stacking energy: -577.040 Base-Backbone interact. energy: -2.369 local terms energy: -609.758857 where: bonds (distance) C4'-P energy: -100.543 bonds (distance) P-C4' energy: -109.961 flat angles C4'-P-C4' energy: -137.256 flat angles P-C4'-P energy: -89.019 tors. eta vs tors. theta energy: -172.980 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1945.476379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.146739 (E_RNA) where: Base-Base interactions energy: -1339.240 where: short stacking energy: -567.262 Base-Backbone interact. energy: -0.930 local terms energy: -606.976731 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -100.404 flat angles C4'-P-C4' energy: -141.617 flat angles P-C4'-P energy: -88.196 tors. eta vs tors. theta energy: -168.962 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1851.355797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.355797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.169824 (E_RNA) where: Base-Base interactions energy: -1286.101 where: short stacking energy: -510.418 Base-Backbone interact. energy: -2.380 local terms energy: -564.688891 where: bonds (distance) C4'-P energy: -112.241 bonds (distance) P-C4' energy: -107.377 flat angles C4'-P-C4' energy: -124.903 flat angles P-C4'-P energy: -67.736 tors. eta vs tors. theta energy: -152.433 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1775.922563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.922563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.414816 (E_RNA) where: Base-Base interactions energy: -1228.856 where: short stacking energy: -510.162 Base-Backbone interact. energy: -1.742 local terms energy: -548.816728 where: bonds (distance) C4'-P energy: -92.116 bonds (distance) P-C4' energy: -108.454 flat angles C4'-P-C4' energy: -118.211 flat angles P-C4'-P energy: -90.618 tors. eta vs tors. theta energy: -139.418 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1762.791968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.347599 (E_RNA) where: Base-Base interactions energy: -1226.643 where: short stacking energy: -509.491 Base-Backbone interact. energy: -1.306 local terms energy: -537.397713 where: bonds (distance) C4'-P energy: -84.268 bonds (distance) P-C4' energy: -104.901 flat angles C4'-P-C4' energy: -122.923 flat angles P-C4'-P energy: -83.802 tors. eta vs tors. theta energy: -141.503 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1605.164643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.164643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.264056 (E_RNA) where: Base-Base interactions energy: -1119.102 where: short stacking energy: -469.637 Base-Backbone interact. energy: 0.925 local terms energy: -497.086574 where: bonds (distance) C4'-P energy: -76.455 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -125.556 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -134.182 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2290.056078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.056078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.511785 (E_RNA) where: Base-Base interactions energy: -1591.498 where: short stacking energy: -675.352 Base-Backbone interact. energy: -2.342 local terms energy: -697.671697 where: bonds (distance) C4'-P energy: -129.821 bonds (distance) P-C4' energy: -119.976 flat angles C4'-P-C4' energy: -141.582 flat angles P-C4'-P energy: -105.450 tors. eta vs tors. theta energy: -200.842 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2249.493251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.493251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.033534 (E_RNA) where: Base-Base interactions energy: -1562.752 where: short stacking energy: -641.307 Base-Backbone interact. energy: -3.592 local terms energy: -685.689769 where: bonds (distance) C4'-P energy: -113.122 bonds (distance) P-C4' energy: -130.001 flat angles C4'-P-C4' energy: -144.145 flat angles P-C4'-P energy: -97.015 tors. eta vs tors. theta energy: -201.407 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2165.543373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.543373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.865413 (E_RNA) where: Base-Base interactions energy: -1501.156 where: short stacking energy: -637.261 Base-Backbone interact. energy: -2.443 local terms energy: -664.267185 where: bonds (distance) C4'-P energy: -113.056 bonds (distance) P-C4' energy: -124.079 flat angles C4'-P-C4' energy: -138.688 flat angles P-C4'-P energy: -99.620 tors. eta vs tors. theta energy: -188.824 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2098.847186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.442791 (E_RNA) where: Base-Base interactions energy: -1476.343 where: short stacking energy: -626.703 Base-Backbone interact. energy: -0.350 local terms energy: -623.749715 where: bonds (distance) C4'-P energy: -115.698 bonds (distance) P-C4' energy: -114.002 flat angles C4'-P-C4' energy: -139.246 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -192.594 Dist. restrs. and SS energy: 1.596 (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: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1995.378505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.378505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.510777 (E_RNA) where: Base-Base interactions energy: -1386.771 where: short stacking energy: -601.306 Base-Backbone interact. energy: -2.547 local terms energy: -609.193080 where: bonds (distance) C4'-P energy: -102.105 bonds (distance) P-C4' energy: -114.900 flat angles C4'-P-C4' energy: -129.849 flat angles P-C4'-P energy: -80.206 tors. eta vs tors. theta energy: -182.133 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1968.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.125076 (E_RNA) where: Base-Base interactions energy: -1370.347 where: short stacking energy: -560.008 Base-Backbone interact. energy: -0.688 local terms energy: -600.089864 where: bonds (distance) C4'-P energy: -118.847 bonds (distance) P-C4' energy: -110.341 flat angles C4'-P-C4' energy: -123.493 flat angles P-C4'-P energy: -87.404 tors. eta vs tors. theta energy: -160.004 Dist. restrs. and SS energy: 2.144 (S_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: 409 Temperature: 1.200000 Total energy: -1848.751524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.353189 (E_RNA) where: Base-Base interactions energy: -1259.713 where: short stacking energy: -539.465 Base-Backbone interact. energy: -0.077 local terms energy: -591.563186 where: bonds (distance) C4'-P energy: -107.729 bonds (distance) P-C4' energy: -115.786 flat angles C4'-P-C4' energy: -128.054 flat angles P-C4'-P energy: -82.970 tors. eta vs tors. theta energy: -157.024 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1786.731013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.731013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.428732 (E_RNA) where: Base-Base interactions energy: -1230.935 where: short stacking energy: -505.293 Base-Backbone interact. energy: -2.584 local terms energy: -554.909800 where: bonds (distance) C4'-P energy: -107.039 bonds (distance) P-C4' energy: -106.565 flat angles C4'-P-C4' energy: -114.761 flat angles P-C4'-P energy: -76.619 tors. eta vs tors. theta energy: -149.926 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1747.443989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.443989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.209737 (E_RNA) where: Base-Base interactions energy: -1222.798 where: short stacking energy: -493.104 Base-Backbone interact. energy: -0.240 local terms energy: -527.171328 where: bonds (distance) C4'-P energy: -91.365 bonds (distance) P-C4' energy: -90.848 flat angles C4'-P-C4' energy: -118.905 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -150.515 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1626.709952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.709952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.035654 (E_RNA) where: Base-Base interactions energy: -1118.171 where: short stacking energy: -438.244 Base-Backbone interact. energy: -1.382 local terms energy: -517.482789 where: bonds (distance) C4'-P energy: -86.829 bonds (distance) P-C4' energy: -99.364 flat angles C4'-P-C4' energy: -133.045 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -125.281 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2290.837178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.837178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.353404 (E_RNA) where: Base-Base interactions energy: -1588.063 where: short stacking energy: -669.953 Base-Backbone interact. energy: -3.685 local terms energy: -700.604857 where: bonds (distance) C4'-P energy: -118.786 bonds (distance) P-C4' energy: -129.329 flat angles C4'-P-C4' energy: -144.688 flat angles P-C4'-P energy: -96.919 tors. eta vs tors. theta energy: -210.883 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2253.856863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.856863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.151557 (E_RNA) where: Base-Base interactions energy: -1559.305 where: short stacking energy: -639.883 Base-Backbone interact. energy: -2.289 local terms energy: -693.557893 where: bonds (distance) C4'-P energy: -129.948 bonds (distance) P-C4' energy: -129.643 flat angles C4'-P-C4' energy: -145.409 flat angles P-C4'-P energy: -92.358 tors. eta vs tors. theta energy: -196.200 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2157.034005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.034005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.448535 (E_RNA) where: Base-Base interactions energy: -1503.769 where: short stacking energy: -616.780 Base-Backbone interact. energy: -2.012 local terms energy: -652.667941 where: bonds (distance) C4'-P energy: -118.508 bonds (distance) P-C4' energy: -122.040 flat angles C4'-P-C4' energy: -136.190 flat angles P-C4'-P energy: -98.042 tors. eta vs tors. theta energy: -177.888 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2079.020713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.020713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.681783 (E_RNA) where: Base-Base interactions energy: -1425.280 where: short stacking energy: -604.094 Base-Backbone interact. energy: -4.246 local terms energy: -651.156461 where: bonds (distance) C4'-P energy: -114.441 bonds (distance) P-C4' energy: -111.174 flat angles C4'-P-C4' energy: -138.035 flat angles P-C4'-P energy: -94.621 tors. eta vs tors. theta energy: -192.886 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: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2000.987076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.987076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.105603 (E_RNA) where: Base-Base interactions energy: -1381.827 where: short stacking energy: -588.101 Base-Backbone interact. energy: 0.946 local terms energy: -625.224791 where: bonds (distance) C4'-P energy: -102.464 bonds (distance) P-C4' energy: -116.404 flat angles C4'-P-C4' energy: -138.938 flat angles P-C4'-P energy: -89.199 tors. eta vs tors. theta energy: -178.219 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1946.506610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.506610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.995273 (E_RNA) where: Base-Base interactions energy: -1348.944 where: short stacking energy: -567.199 Base-Backbone interact. energy: 0.451 local terms energy: -599.501962 where: bonds (distance) C4'-P energy: -95.866 bonds (distance) P-C4' energy: -120.676 flat angles C4'-P-C4' energy: -124.289 flat angles P-C4'-P energy: -86.894 tors. eta vs tors. theta energy: -171.777 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1845.950510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.950510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.451709 (E_RNA) where: Base-Base interactions energy: -1315.828 where: short stacking energy: -559.632 Base-Backbone interact. energy: -3.698 local terms energy: -528.925315 where: bonds (distance) C4'-P energy: -95.686 bonds (distance) P-C4' energy: -93.423 flat angles C4'-P-C4' energy: -121.203 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -150.134 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1755.229102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.229102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.482976 (E_RNA) where: Base-Base interactions energy: -1236.447 where: short stacking energy: -508.907 Base-Backbone interact. energy: 0.353 local terms energy: -522.389046 where: bonds (distance) C4'-P energy: -97.067 bonds (distance) P-C4' energy: -108.075 flat angles C4'-P-C4' energy: -116.409 flat angles P-C4'-P energy: -67.611 tors. eta vs tors. theta energy: -133.227 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1777.175320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.175320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.676085 (E_RNA) where: Base-Base interactions energy: -1257.986 where: short stacking energy: -522.450 Base-Backbone interact. energy: -2.569 local terms energy: -519.121090 where: bonds (distance) C4'-P energy: -86.907 bonds (distance) P-C4' energy: -81.263 flat angles C4'-P-C4' energy: -125.055 flat angles P-C4'-P energy: -72.938 tors. eta vs tors. theta energy: -152.957 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1612.694118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.041208 (E_RNA) where: Base-Base interactions energy: -1117.503 where: short stacking energy: -449.891 Base-Backbone interact. energy: 0.281 local terms energy: -502.819748 where: bonds (distance) C4'-P energy: -103.159 bonds (distance) P-C4' energy: -92.866 flat angles C4'-P-C4' energy: -113.505 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -127.434 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2326.547593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.547593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.305746 (E_RNA) where: Base-Base interactions energy: -1602.534 where: short stacking energy: -678.261 Base-Backbone interact. energy: -4.849 local terms energy: -720.923036 where: bonds (distance) C4'-P energy: -130.234 bonds (distance) P-C4' energy: -124.801 flat angles C4'-P-C4' energy: -151.274 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -207.787 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: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2239.086853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.086853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.915447 (E_RNA) where: Base-Base interactions energy: -1563.638 where: short stacking energy: -671.135 Base-Backbone interact. energy: -3.964 local terms energy: -674.312882 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -110.261 flat angles C4'-P-C4' energy: -150.188 flat angles P-C4'-P energy: -93.304 tors. eta vs tors. theta energy: -198.352 Dist. restrs. and SS energy: 2.829 (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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2175.670207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.670207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.158485 (E_RNA) where: Base-Base interactions energy: -1511.507 where: short stacking energy: -626.804 Base-Backbone interact. energy: 1.291 local terms energy: -666.942101 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -122.051 flat angles C4'-P-C4' energy: -142.040 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -186.262 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2084.363076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.363076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.721546 (E_RNA) where: Base-Base interactions energy: -1446.307 where: short stacking energy: -609.054 Base-Backbone interact. energy: -3.244 local terms energy: -636.170162 where: bonds (distance) C4'-P energy: -106.447 bonds (distance) P-C4' energy: -119.144 flat angles C4'-P-C4' energy: -127.450 flat angles P-C4'-P energy: -89.930 tors. eta vs tors. theta energy: -193.199 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2017.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.125057 (E_RNA) where: Base-Base interactions energy: -1384.281 where: short stacking energy: -588.700 Base-Backbone interact. energy: -0.280 local terms energy: -639.564142 where: bonds (distance) C4'-P energy: -109.939 bonds (distance) P-C4' energy: -116.560 flat angles C4'-P-C4' energy: -131.396 flat angles P-C4'-P energy: -96.543 tors. eta vs tors. theta energy: -185.127 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1924.345680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.345680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.375272 (E_RNA) where: Base-Base interactions energy: -1302.955 where: short stacking energy: -539.810 Base-Backbone interact. energy: -0.124 local terms energy: -625.296250 where: bonds (distance) C4'-P energy: -115.742 bonds (distance) P-C4' energy: -130.600 flat angles C4'-P-C4' energy: -145.895 flat angles P-C4'-P energy: -82.736 tors. eta vs tors. theta energy: -150.323 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1865.306655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.306655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.273910 (E_RNA) where: Base-Base interactions energy: -1284.082 where: short stacking energy: -570.445 Base-Backbone interact. energy: -0.632 local terms energy: -585.560473 where: bonds (distance) C4'-P energy: -98.917 bonds (distance) P-C4' energy: -114.245 flat angles C4'-P-C4' energy: -136.495 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -158.846 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1765.047822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.047822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.406626 (E_RNA) where: Base-Base interactions energy: -1232.129 where: short stacking energy: -521.528 Base-Backbone interact. energy: -0.058 local terms energy: -535.220378 where: bonds (distance) C4'-P energy: -86.313 bonds (distance) P-C4' energy: -98.040 flat angles C4'-P-C4' energy: -131.672 flat angles P-C4'-P energy: -68.422 tors. eta vs tors. theta energy: -150.772 Dist. restrs. and SS energy: 2.359 (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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1698.365879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.365879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.043972 (E_RNA) where: Base-Base interactions energy: -1191.946 where: short stacking energy: -484.331 Base-Backbone interact. energy: -2.839 local terms energy: -506.259599 where: bonds (distance) C4'-P energy: -92.543 bonds (distance) P-C4' energy: -97.668 flat angles C4'-P-C4' energy: -112.858 flat angles P-C4'-P energy: -66.705 tors. eta vs tors. theta energy: -136.485 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1637.096083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.096083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.519817 (E_RNA) where: Base-Base interactions energy: -1154.536 where: short stacking energy: -476.071 Base-Backbone interact. energy: -0.105 local terms energy: -486.878569 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -86.639 flat angles C4'-P-C4' energy: -127.311 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -136.457 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2288.859644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.859644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.584473 (E_RNA) where: Base-Base interactions energy: -1597.889 where: short stacking energy: -672.428 Base-Backbone interact. energy: -3.931 local terms energy: -687.764342 where: bonds (distance) C4'-P energy: -128.504 bonds (distance) P-C4' energy: -114.893 flat angles C4'-P-C4' energy: -147.306 flat angles P-C4'-P energy: -94.737 tors. eta vs tors. theta energy: -202.324 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2266.606111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.606111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.407850 (E_RNA) where: Base-Base interactions energy: -1590.965 where: short stacking energy: -664.040 Base-Backbone interact. energy: -4.777 local terms energy: -672.665337 where: bonds (distance) C4'-P energy: -112.069 bonds (distance) P-C4' energy: -113.087 flat angles C4'-P-C4' energy: -141.816 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -206.614 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2163.291145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.291145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.772746 (E_RNA) where: Base-Base interactions energy: -1512.711 where: short stacking energy: -621.149 Base-Backbone interact. energy: -0.474 local terms energy: -653.587768 where: bonds (distance) C4'-P energy: -122.433 bonds (distance) P-C4' energy: -119.085 flat angles C4'-P-C4' energy: -134.326 flat angles P-C4'-P energy: -93.076 tors. eta vs tors. theta energy: -184.668 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2088.155549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.155549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.487906 (E_RNA) where: Base-Base interactions energy: -1414.651 where: short stacking energy: -598.274 Base-Backbone interact. energy: -3.402 local terms energy: -673.434929 where: bonds (distance) C4'-P energy: -111.686 bonds (distance) P-C4' energy: -141.672 flat angles C4'-P-C4' energy: -146.950 flat angles P-C4'-P energy: -89.809 tors. eta vs tors. theta energy: -183.318 Dist. restrs. and SS energy: 3.332 (S_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: 412 Temperature: 1.100000 Total energy: -2008.051652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.051652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.848304 (E_RNA) where: Base-Base interactions energy: -1419.812 where: short stacking energy: -619.450 Base-Backbone interact. energy: 2.016 local terms energy: -592.051964 where: bonds (distance) C4'-P energy: -112.219 bonds (distance) P-C4' energy: -84.367 flat angles C4'-P-C4' energy: -124.968 flat angles P-C4'-P energy: -79.015 tors. eta vs tors. theta energy: -191.482 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1918.281929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.281929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.093446 (E_RNA) where: Base-Base interactions energy: -1357.328 where: short stacking energy: -560.165 Base-Backbone interact. energy: 1.057 local terms energy: -565.822167 where: bonds (distance) C4'-P energy: -106.563 bonds (distance) P-C4' energy: -105.619 flat angles C4'-P-C4' energy: -113.483 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -165.672 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1891.988788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.988788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.929255 (E_RNA) where: Base-Base interactions energy: -1285.008 where: short stacking energy: -545.044 Base-Backbone interact. energy: 1.601 local terms energy: -612.522137 where: bonds (distance) C4'-P energy: -117.679 bonds (distance) P-C4' energy: -93.446 flat angles C4'-P-C4' energy: -133.119 flat angles P-C4'-P energy: -93.409 tors. eta vs tors. theta energy: -174.868 Dist. restrs. and SS energy: 3.940 (S_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: 412 Temperature: 1.250000 Total energy: -1811.965839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.965839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.716315 (E_RNA) where: Base-Base interactions energy: -1276.898 where: short stacking energy: -531.044 Base-Backbone interact. energy: 1.552 local terms energy: -538.370496 where: bonds (distance) C4'-P energy: -95.536 bonds (distance) P-C4' energy: -102.973 flat angles C4'-P-C4' energy: -108.196 flat angles P-C4'-P energy: -72.580 tors. eta vs tors. theta energy: -159.086 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1725.209263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.209263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.457259 (E_RNA) where: Base-Base interactions energy: -1213.823 where: short stacking energy: -493.051 Base-Backbone interact. energy: 3.096 local terms energy: -517.730271 where: bonds (distance) C4'-P energy: -96.131 bonds (distance) P-C4' energy: -89.479 flat angles C4'-P-C4' energy: -128.081 flat angles P-C4'-P energy: -67.903 tors. eta vs tors. theta energy: -136.136 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1603.314856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.314856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.640849 (E_RNA) where: Base-Base interactions energy: -1129.623 where: short stacking energy: -461.202 Base-Backbone interact. energy: 0.687 local terms energy: -482.705114 where: bonds (distance) C4'-P energy: -96.565 bonds (distance) P-C4' energy: -112.795 flat angles C4'-P-C4' energy: -90.371 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -127.010 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2302.256278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.256278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.437020 (E_RNA) where: Base-Base interactions energy: -1597.978 where: short stacking energy: -679.475 Base-Backbone interact. energy: -4.433 local terms energy: -701.026286 where: bonds (distance) C4'-P energy: -121.662 bonds (distance) P-C4' energy: -114.850 flat angles C4'-P-C4' energy: -153.930 flat angles P-C4'-P energy: -103.586 tors. eta vs tors. theta energy: -207.000 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2258.634271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.634271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.560707 (E_RNA) where: Base-Base interactions energy: -1577.331 where: short stacking energy: -650.704 Base-Backbone interact. energy: -3.849 local terms energy: -679.380203 where: bonds (distance) C4'-P energy: -125.923 bonds (distance) P-C4' energy: -120.809 flat angles C4'-P-C4' energy: -134.654 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -193.283 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2195.012096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.012096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.425313 (E_RNA) where: Base-Base interactions energy: -1534.562 where: short stacking energy: -650.337 Base-Backbone interact. energy: -3.425 local terms energy: -659.438540 where: bonds (distance) C4'-P energy: -110.353 bonds (distance) P-C4' energy: -116.644 flat angles C4'-P-C4' energy: -154.133 flat angles P-C4'-P energy: -94.308 tors. eta vs tors. theta energy: -184.001 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2038.673000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.673000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.677943 (E_RNA) where: Base-Base interactions energy: -1388.754 where: short stacking energy: -593.973 Base-Backbone interact. energy: -0.996 local terms energy: -651.928330 where: bonds (distance) C4'-P energy: -124.466 bonds (distance) P-C4' energy: -116.215 flat angles C4'-P-C4' energy: -131.295 flat angles P-C4'-P energy: -94.614 tors. eta vs tors. theta energy: -185.338 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2064.564739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.564739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.514983 (E_RNA) where: Base-Base interactions energy: -1427.041 where: short stacking energy: -591.283 Base-Backbone interact. energy: -0.959 local terms energy: -638.514803 where: bonds (distance) C4'-P energy: -118.049 bonds (distance) P-C4' energy: -120.812 flat angles C4'-P-C4' energy: -140.064 flat angles P-C4'-P energy: -85.318 tors. eta vs tors. theta energy: -174.271 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1947.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.156210 (E_RNA) where: Base-Base interactions energy: -1352.916 where: short stacking energy: -564.967 Base-Backbone interact. energy: 1.190 local terms energy: -597.429487 where: bonds (distance) C4'-P energy: -112.836 bonds (distance) P-C4' energy: -112.958 flat angles C4'-P-C4' energy: -123.060 flat angles P-C4'-P energy: -80.283 tors. eta vs tors. theta energy: -168.293 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1858.942802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.942802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.238495 (E_RNA) where: Base-Base interactions energy: -1287.781 where: short stacking energy: -522.498 Base-Backbone interact. energy: -4.187 local terms energy: -570.270546 where: bonds (distance) C4'-P energy: -114.359 bonds (distance) P-C4' energy: -123.535 flat angles C4'-P-C4' energy: -127.267 flat angles P-C4'-P energy: -61.833 tors. eta vs tors. theta energy: -143.277 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1825.434590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.434590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.096948 (E_RNA) where: Base-Base interactions energy: -1257.043 where: short stacking energy: -522.403 Base-Backbone interact. energy: -3.049 local terms energy: -568.004900 where: bonds (distance) C4'-P energy: -110.873 bonds (distance) P-C4' energy: -98.925 flat angles C4'-P-C4' energy: -122.275 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -159.802 Dist. restrs. and SS energy: 2.662 (S_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: 413 Temperature: 1.300000 Total energy: -1695.667116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.667116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.163959 (E_RNA) where: Base-Base interactions energy: -1196.357 where: short stacking energy: -501.214 Base-Backbone interact. energy: -2.705 local terms energy: -501.102012 where: bonds (distance) C4'-P energy: -92.933 bonds (distance) P-C4' energy: -81.443 flat angles C4'-P-C4' energy: -117.432 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -141.356 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1635.038626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.038626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.732242 (E_RNA) where: Base-Base interactions energy: -1153.514 where: short stacking energy: -476.325 Base-Backbone interact. energy: 5.803 local terms energy: -500.021168 where: bonds (distance) C4'-P energy: -83.811 bonds (distance) P-C4' energy: -100.493 flat angles C4'-P-C4' energy: -118.030 flat angles P-C4'-P energy: -63.358 tors. eta vs tors. theta energy: -134.329 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2282.414932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.414932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.346031 (E_RNA) where: Base-Base interactions energy: -1583.314 where: short stacking energy: -669.446 Base-Backbone interact. energy: -3.654 local terms energy: -699.378502 where: bonds (distance) C4'-P energy: -118.437 bonds (distance) P-C4' energy: -125.875 flat angles C4'-P-C4' energy: -144.434 flat angles P-C4'-P energy: -100.592 tors. eta vs tors. theta energy: -210.040 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2258.531480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.531480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.983303 (E_RNA) where: Base-Base interactions energy: -1597.423 where: short stacking energy: -652.809 Base-Backbone interact. energy: -3.184 local terms energy: -659.375848 where: bonds (distance) C4'-P energy: -126.737 bonds (distance) P-C4' energy: -113.618 flat angles C4'-P-C4' energy: -136.109 flat angles P-C4'-P energy: -86.106 tors. eta vs tors. theta energy: -196.806 Dist. restrs. and SS energy: 1.452 (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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2169.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.674401 (E_RNA) where: Base-Base interactions energy: -1512.695 where: short stacking energy: -641.080 Base-Backbone interact. energy: 1.323 local terms energy: -660.302803 where: bonds (distance) C4'-P energy: -117.359 bonds (distance) P-C4' energy: -115.614 flat angles C4'-P-C4' energy: -143.605 flat angles P-C4'-P energy: -90.264 tors. eta vs tors. theta energy: -193.460 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2007.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.769776 (E_RNA) where: Base-Base interactions energy: -1376.861 where: short stacking energy: -593.168 Base-Backbone interact. energy: -1.253 local terms energy: -630.655326 where: bonds (distance) C4'-P energy: -111.745 bonds (distance) P-C4' energy: -113.804 flat angles C4'-P-C4' energy: -127.971 flat angles P-C4'-P energy: -94.298 tors. eta vs tors. theta energy: -182.838 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2027.941151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.941151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.420129 (E_RNA) where: Base-Base interactions energy: -1377.920 where: short stacking energy: -583.464 Base-Backbone interact. energy: -1.406 local terms energy: -652.094732 where: bonds (distance) C4'-P energy: -111.192 bonds (distance) P-C4' energy: -131.938 flat angles C4'-P-C4' energy: -142.085 flat angles P-C4'-P energy: -93.580 tors. eta vs tors. theta energy: -173.299 Dist. restrs. and SS energy: 3.479 (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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1979.258452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.258452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.894529 (E_RNA) where: Base-Base interactions energy: -1382.290 where: short stacking energy: -583.149 Base-Backbone interact. energy: 2.273 local terms energy: -600.877879 where: bonds (distance) C4'-P energy: -94.744 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -130.590 flat angles P-C4'-P energy: -94.983 tors. eta vs tors. theta energy: -167.099 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1814.037012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.037012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.142672 (E_RNA) where: Base-Base interactions energy: -1279.247 where: short stacking energy: -538.983 Base-Backbone interact. energy: -1.515 local terms energy: -536.380811 where: bonds (distance) C4'-P energy: -92.058 bonds (distance) P-C4' energy: -92.244 flat angles C4'-P-C4' energy: -120.142 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -154.371 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1783.764006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.764006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.523370 (E_RNA) where: Base-Base interactions energy: -1218.011 where: short stacking energy: -504.293 Base-Backbone interact. energy: -2.248 local terms energy: -566.264819 where: bonds (distance) C4'-P energy: -101.476 bonds (distance) P-C4' energy: -112.906 flat angles C4'-P-C4' energy: -130.602 flat angles P-C4'-P energy: -76.297 tors. eta vs tors. theta energy: -144.983 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1704.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.194250 (E_RNA) where: Base-Base interactions energy: -1174.914 where: short stacking energy: -477.994 Base-Backbone interact. energy: -0.083 local terms energy: -532.197967 where: bonds (distance) C4'-P energy: -99.603 bonds (distance) P-C4' energy: -103.840 flat angles C4'-P-C4' energy: -116.097 flat angles P-C4'-P energy: -82.024 tors. eta vs tors. theta energy: -130.634 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1648.206464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.206464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.740713 (E_RNA) where: Base-Base interactions energy: -1165.307 where: short stacking energy: -480.364 Base-Backbone interact. energy: -3.515 local terms energy: -484.919430 where: bonds (distance) C4'-P energy: -84.159 bonds (distance) P-C4' energy: -103.874 flat angles C4'-P-C4' energy: -107.689 flat angles P-C4'-P energy: -73.524 tors. eta vs tors. theta energy: -115.674 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2306.706612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.206534 (E_RNA) where: Base-Base interactions energy: -1601.239 where: short stacking energy: -695.930 Base-Backbone interact. energy: -3.451 local terms energy: -703.516337 where: bonds (distance) C4'-P energy: -123.483 bonds (distance) P-C4' energy: -130.950 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -93.508 tors. eta vs tors. theta energy: -201.109 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2269.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.577288 (E_RNA) where: Base-Base interactions energy: -1576.167 where: short stacking energy: -658.060 Base-Backbone interact. energy: -1.084 local terms energy: -694.325753 where: bonds (distance) C4'-P energy: -121.929 bonds (distance) P-C4' energy: -118.256 flat angles C4'-P-C4' energy: -135.048 flat angles P-C4'-P energy: -113.039 tors. eta vs tors. theta energy: -206.054 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2165.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.494768 (E_RNA) where: Base-Base interactions energy: -1498.275 where: short stacking energy: -633.934 Base-Backbone interact. energy: 0.216 local terms energy: -669.435640 where: bonds (distance) C4'-P energy: -113.500 bonds (distance) P-C4' energy: -128.342 flat angles C4'-P-C4' energy: -143.987 flat angles P-C4'-P energy: -105.805 tors. eta vs tors. theta energy: -177.801 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: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2054.139416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.139416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.467341 (E_RNA) where: Base-Base interactions energy: -1389.013 where: short stacking energy: -602.865 Base-Backbone interact. energy: -2.713 local terms energy: -665.741414 where: bonds (distance) C4'-P energy: -119.893 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -137.166 flat angles P-C4'-P energy: -95.679 tors. eta vs tors. theta energy: -183.212 Dist. restrs. and SS energy: 3.328 (S_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: 415 Temperature: 1.100000 Total energy: -1949.991624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.991624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.724542 (E_RNA) where: Base-Base interactions energy: -1347.612 where: short stacking energy: -574.524 Base-Backbone interact. energy: 0.635 local terms energy: -605.747708 where: bonds (distance) C4'-P energy: -113.082 bonds (distance) P-C4' energy: -110.022 flat angles C4'-P-C4' energy: -133.210 flat angles P-C4'-P energy: -87.325 tors. eta vs tors. theta energy: -162.109 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1978.114306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.114306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.021252 (E_RNA) where: Base-Base interactions energy: -1398.824 where: short stacking energy: -570.612 Base-Backbone interact. energy: -1.019 local terms energy: -580.178211 where: bonds (distance) C4'-P energy: -116.987 bonds (distance) P-C4' energy: -102.445 flat angles C4'-P-C4' energy: -114.154 flat angles P-C4'-P energy: -79.433 tors. eta vs tors. theta energy: -167.159 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1876.017369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.017369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.765058 (E_RNA) where: Base-Base interactions energy: -1302.484 where: short stacking energy: -565.020 Base-Backbone interact. energy: 3.593 local terms energy: -578.873962 where: bonds (distance) C4'-P energy: -101.908 bonds (distance) P-C4' energy: -108.867 flat angles C4'-P-C4' energy: -124.322 flat angles P-C4'-P energy: -77.799 tors. eta vs tors. theta energy: -165.977 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: 415 Temperature: 1.250000 Total energy: -1752.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.442156 (E_RNA) where: Base-Base interactions energy: -1206.843 where: short stacking energy: -499.239 Base-Backbone interact. energy: -0.760 local terms energy: -547.838973 where: bonds (distance) C4'-P energy: -108.200 bonds (distance) P-C4' energy: -106.898 flat angles C4'-P-C4' energy: -115.630 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -140.854 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1731.530365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.530365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.105888 (E_RNA) where: Base-Base interactions energy: -1200.361 where: short stacking energy: -484.359 Base-Backbone interact. energy: 0.682 local terms energy: -535.426824 where: bonds (distance) C4'-P energy: -108.887 bonds (distance) P-C4' energy: -113.354 flat angles C4'-P-C4' energy: -102.254 flat angles P-C4'-P energy: -73.881 tors. eta vs tors. theta energy: -137.051 Dist. restrs. and SS energy: 3.576 (S_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: 415 Temperature: 1.350000 Total energy: -1672.945330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.372481 (E_RNA) where: Base-Base interactions energy: -1176.553 where: short stacking energy: -479.783 Base-Backbone interact. energy: -1.290 local terms energy: -496.529655 where: bonds (distance) C4'-P energy: -92.284 bonds (distance) P-C4' energy: -94.646 flat angles C4'-P-C4' energy: -105.167 flat angles P-C4'-P energy: -74.930 tors. eta vs tors. theta energy: -129.503 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2303.328516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.328516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.502960 (E_RNA) where: Base-Base interactions energy: -1574.604 where: short stacking energy: -674.494 Base-Backbone interact. energy: -3.197 local terms energy: -727.702316 where: bonds (distance) C4'-P energy: -128.835 bonds (distance) P-C4' energy: -130.365 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -105.522 tors. eta vs tors. theta energy: -208.831 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2251.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.618127 (E_RNA) where: Base-Base interactions energy: -1555.932 where: short stacking energy: -659.574 Base-Backbone interact. energy: -2.937 local terms energy: -695.748537 where: bonds (distance) C4'-P energy: -122.814 bonds (distance) P-C4' energy: -117.355 flat angles C4'-P-C4' energy: -147.337 flat angles P-C4'-P energy: -108.314 tors. eta vs tors. theta energy: -199.929 Dist. restrs. and SS energy: 3.098 (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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2187.661231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.661231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.726731 (E_RNA) where: Base-Base interactions energy: -1533.581 where: short stacking energy: -639.412 Base-Backbone interact. energy: -4.410 local terms energy: -651.735038 where: bonds (distance) C4'-P energy: -114.113 bonds (distance) P-C4' energy: -123.947 flat angles C4'-P-C4' energy: -141.009 flat angles P-C4'-P energy: -91.712 tors. eta vs tors. theta energy: -180.955 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2043.799607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.799607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.909222 (E_RNA) where: Base-Base interactions energy: -1411.455 where: short stacking energy: -584.450 Base-Backbone interact. energy: -5.160 local terms energy: -632.294343 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -107.085 flat angles C4'-P-C4' energy: -134.227 flat angles P-C4'-P energy: -91.649 tors. eta vs tors. theta energy: -184.693 Dist. restrs. and SS energy: 5.110 (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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2000.854747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.854747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.397918 (E_RNA) where: Base-Base interactions energy: -1364.836 where: short stacking energy: -570.817 Base-Backbone interact. energy: -3.030 local terms energy: -635.532225 where: bonds (distance) C4'-P energy: -103.316 bonds (distance) P-C4' energy: -122.246 flat angles C4'-P-C4' energy: -126.908 flat angles P-C4'-P energy: -98.951 tors. eta vs tors. theta energy: -184.111 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1991.169890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.169890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.892203 (E_RNA) where: Base-Base interactions energy: -1413.589 where: short stacking energy: -599.441 Base-Backbone interact. energy: -2.288 local terms energy: -577.014975 where: bonds (distance) C4'-P energy: -98.089 bonds (distance) P-C4' energy: -105.652 flat angles C4'-P-C4' energy: -126.589 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -182.030 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1946.698046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.698046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.155372 (E_RNA) where: Base-Base interactions energy: -1358.631 where: short stacking energy: -569.826 Base-Backbone interact. energy: -2.478 local terms energy: -587.045484 where: bonds (distance) C4'-P energy: -105.886 bonds (distance) P-C4' energy: -108.875 flat angles C4'-P-C4' energy: -122.157 flat angles P-C4'-P energy: -85.089 tors. eta vs tors. theta energy: -165.038 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1805.711851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.711851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.753313 (E_RNA) where: Base-Base interactions energy: -1244.447 where: short stacking energy: -510.881 Base-Backbone interact. energy: -1.031 local terms energy: -562.275804 where: bonds (distance) C4'-P energy: -91.757 bonds (distance) P-C4' energy: -112.317 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -81.599 tors. eta vs tors. theta energy: -145.190 Dist. restrs. and SS energy: 2.041 (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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1666.538130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.538130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.206134 (E_RNA) where: Base-Base interactions energy: -1146.554 where: short stacking energy: -460.690 Base-Backbone interact. energy: 1.452 local terms energy: -529.103957 where: bonds (distance) C4'-P energy: -113.843 bonds (distance) P-C4' energy: -103.949 flat angles C4'-P-C4' energy: -113.819 flat angles P-C4'-P energy: -72.427 tors. eta vs tors. theta energy: -125.066 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1670.548529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.548529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.859605 (E_RNA) where: Base-Base interactions energy: -1168.024 where: short stacking energy: -509.929 Base-Backbone interact. energy: 4.230 local terms energy: -510.066168 where: bonds (distance) C4'-P energy: -75.262 bonds (distance) P-C4' energy: -99.103 flat angles C4'-P-C4' energy: -128.157 flat angles P-C4'-P energy: -69.045 tors. eta vs tors. theta energy: -138.500 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2291.770289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.770289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.332890 (E_RNA) where: Base-Base interactions energy: -1581.165 where: short stacking energy: -670.560 Base-Backbone interact. energy: -3.365 local terms energy: -708.803061 where: bonds (distance) C4'-P energy: -124.216 bonds (distance) P-C4' energy: -127.431 flat angles C4'-P-C4' energy: -146.835 flat angles P-C4'-P energy: -98.921 tors. eta vs tors. theta energy: -211.400 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2270.582977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.582977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.963450 (E_RNA) where: Base-Base interactions energy: -1597.340 where: short stacking energy: -685.976 Base-Backbone interact. energy: -1.820 local terms energy: -672.802838 where: bonds (distance) C4'-P energy: -105.944 bonds (distance) P-C4' energy: -120.349 flat angles C4'-P-C4' energy: -150.108 flat angles P-C4'-P energy: -99.674 tors. eta vs tors. theta energy: -196.728 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2180.212279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.212279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.072201 (E_RNA) where: Base-Base interactions energy: -1526.955 where: short stacking energy: -633.988 Base-Backbone interact. energy: -3.506 local terms energy: -651.610591 where: bonds (distance) C4'-P energy: -109.931 bonds (distance) P-C4' energy: -129.724 flat angles C4'-P-C4' energy: -141.593 flat angles P-C4'-P energy: -82.306 tors. eta vs tors. theta energy: -188.056 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2059.662256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.662256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.043316 (E_RNA) where: Base-Base interactions energy: -1440.329 where: short stacking energy: -624.499 Base-Backbone interact. energy: -4.395 local terms energy: -617.319641 where: bonds (distance) C4'-P energy: -103.629 bonds (distance) P-C4' energy: -98.105 flat angles C4'-P-C4' energy: -149.817 flat angles P-C4'-P energy: -79.274 tors. eta vs tors. theta energy: -186.494 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2028.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.121161 (E_RNA) where: Base-Base interactions energy: -1402.890 where: short stacking energy: -578.888 Base-Backbone interact. energy: -2.081 local terms energy: -626.150447 where: bonds (distance) C4'-P energy: -106.736 bonds (distance) P-C4' energy: -120.686 flat angles C4'-P-C4' energy: -136.276 flat angles P-C4'-P energy: -74.014 tors. eta vs tors. theta energy: -188.438 Dist. restrs. and SS energy: 2.347 (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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1953.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.880283 (E_RNA) where: Base-Base interactions energy: -1348.138 where: short stacking energy: -545.424 Base-Backbone interact. energy: -3.038 local terms energy: -603.704389 where: bonds (distance) C4'-P energy: -106.364 bonds (distance) P-C4' energy: -112.348 flat angles C4'-P-C4' energy: -131.180 flat angles P-C4'-P energy: -91.508 tors. eta vs tors. theta energy: -162.305 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1942.426094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.426094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.496865 (E_RNA) where: Base-Base interactions energy: -1375.080 where: short stacking energy: -576.426 Base-Backbone interact. energy: -2.025 local terms energy: -570.391529 where: bonds (distance) C4'-P energy: -89.888 bonds (distance) P-C4' energy: -84.235 flat angles C4'-P-C4' energy: -125.872 flat angles P-C4'-P energy: -89.695 tors. eta vs tors. theta energy: -180.702 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1766.250148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.250148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.410511 (E_RNA) where: Base-Base interactions energy: -1180.283 where: short stacking energy: -491.125 Base-Backbone interact. energy: -5.159 local terms energy: -583.968940 where: bonds (distance) C4'-P energy: -111.276 bonds (distance) P-C4' energy: -119.069 flat angles C4'-P-C4' energy: -121.359 flat angles P-C4'-P energy: -87.479 tors. eta vs tors. theta energy: -144.786 Dist. restrs. and SS energy: 3.160 (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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1706.651811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.651811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.919539 (E_RNA) where: Base-Base interactions energy: -1179.490 where: short stacking energy: -478.846 Base-Backbone interact. energy: -3.585 local terms energy: -527.844885 where: bonds (distance) C4'-P energy: -108.221 bonds (distance) P-C4' energy: -109.651 flat angles C4'-P-C4' energy: -111.586 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -135.008 Dist. restrs. and SS energy: 4.268 (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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1632.704062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.505248 (E_RNA) where: Base-Base interactions energy: -1147.621 where: short stacking energy: -458.951 Base-Backbone interact. energy: 5.740 local terms energy: -494.623536 where: bonds (distance) C4'-P energy: -102.870 bonds (distance) P-C4' energy: -94.605 flat angles C4'-P-C4' energy: -99.049 flat angles P-C4'-P energy: -68.141 tors. eta vs tors. theta energy: -129.959 Dist. restrs. and SS energy: 3.801 (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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2313.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.167391 (E_RNA) where: Base-Base interactions energy: -1605.808 where: short stacking energy: -681.351 Base-Backbone interact. energy: -3.349 local terms energy: -706.011131 where: bonds (distance) C4'-P energy: -120.377 bonds (distance) P-C4' energy: -124.224 flat angles C4'-P-C4' energy: -149.688 flat angles P-C4'-P energy: -105.566 tors. eta vs tors. theta energy: -206.156 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2291.085381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.085381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.620865 (E_RNA) where: Base-Base interactions energy: -1599.718 where: short stacking energy: -669.845 Base-Backbone interact. energy: -1.871 local terms energy: -691.031928 where: bonds (distance) C4'-P energy: -109.902 bonds (distance) P-C4' energy: -126.832 flat angles C4'-P-C4' energy: -153.188 flat angles P-C4'-P energy: -108.120 tors. eta vs tors. theta energy: -192.990 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2153.679945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.679945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.219533 (E_RNA) where: Base-Base interactions energy: -1494.195 where: short stacking energy: -601.825 Base-Backbone interact. energy: 0.368 local terms energy: -661.392684 where: bonds (distance) C4'-P energy: -125.524 bonds (distance) P-C4' energy: -118.482 flat angles C4'-P-C4' energy: -134.173 flat angles P-C4'-P energy: -91.856 tors. eta vs tors. theta energy: -191.359 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2078.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.938042 (E_RNA) where: Base-Base interactions energy: -1428.110 where: short stacking energy: -623.102 Base-Backbone interact. energy: -1.669 local terms energy: -650.158807 where: bonds (distance) C4'-P energy: -115.860 bonds (distance) P-C4' energy: -113.001 flat angles C4'-P-C4' energy: -131.072 flat angles P-C4'-P energy: -104.648 tors. eta vs tors. theta energy: -185.578 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2024.103075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.103075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.836882 (E_RNA) where: Base-Base interactions energy: -1383.160 where: short stacking energy: -588.316 Base-Backbone interact. energy: -2.671 local terms energy: -640.005763 where: bonds (distance) C4'-P energy: -120.721 bonds (distance) P-C4' energy: -126.150 flat angles C4'-P-C4' energy: -141.612 flat angles P-C4'-P energy: -84.524 tors. eta vs tors. theta energy: -166.999 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1932.289640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.597346 (E_RNA) where: Base-Base interactions energy: -1338.541 where: short stacking energy: -569.985 Base-Backbone interact. energy: 4.970 local terms energy: -601.026171 where: bonds (distance) C4'-P energy: -105.327 bonds (distance) P-C4' energy: -110.641 flat angles C4'-P-C4' energy: -126.440 flat angles P-C4'-P energy: -80.957 tors. eta vs tors. theta energy: -177.662 Dist. restrs. and SS energy: 2.308 (S_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: 418 Temperature: 1.200000 Total energy: -1908.944906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.944906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.221130 (E_RNA) where: Base-Base interactions energy: -1329.023 where: short stacking energy: -564.577 Base-Backbone interact. energy: -0.736 local terms energy: -580.461966 where: bonds (distance) C4'-P energy: -110.610 bonds (distance) P-C4' energy: -105.482 flat angles C4'-P-C4' energy: -112.601 flat angles P-C4'-P energy: -84.556 tors. eta vs tors. theta energy: -167.214 Dist. restrs. and SS energy: 1.276 (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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1761.849329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.849329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.166744 (E_RNA) where: Base-Base interactions energy: -1193.846 where: short stacking energy: -505.933 Base-Backbone interact. energy: -1.842 local terms energy: -568.479174 where: bonds (distance) C4'-P energy: -109.395 bonds (distance) P-C4' energy: -117.666 flat angles C4'-P-C4' energy: -119.795 flat angles P-C4'-P energy: -82.154 tors. eta vs tors. theta energy: -139.469 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1652.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.559055 (E_RNA) where: Base-Base interactions energy: -1173.361 where: short stacking energy: -488.032 Base-Backbone interact. energy: 0.816 local terms energy: -490.013883 where: bonds (distance) C4'-P energy: -82.445 bonds (distance) P-C4' energy: -98.419 flat angles C4'-P-C4' energy: -113.571 flat angles P-C4'-P energy: -65.582 tors. eta vs tors. theta energy: -129.998 Dist. restrs. and SS energy: 9.647 (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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1637.687419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.687419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.025843 (E_RNA) where: Base-Base interactions energy: -1128.154 where: short stacking energy: -465.622 Base-Backbone interact. energy: 0.260 local terms energy: -512.131722 where: bonds (distance) C4'-P energy: -102.452 bonds (distance) P-C4' energy: -90.238 flat angles C4'-P-C4' energy: -110.976 flat angles P-C4'-P energy: -77.481 tors. eta vs tors. theta energy: -130.984 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2288.503378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.503378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.153781 (E_RNA) where: Base-Base interactions energy: -1582.554 where: short stacking energy: -688.278 Base-Backbone interact. energy: -4.034 local terms energy: -703.565761 where: bonds (distance) C4'-P energy: -126.971 bonds (distance) P-C4' energy: -127.064 flat angles C4'-P-C4' energy: -153.803 flat angles P-C4'-P energy: -101.938 tors. eta vs tors. theta energy: -193.790 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2266.026028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.026028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.489522 (E_RNA) where: Base-Base interactions energy: -1570.026 where: short stacking energy: -659.630 Base-Backbone interact. energy: -3.971 local terms energy: -693.492579 where: bonds (distance) C4'-P energy: -114.792 bonds (distance) P-C4' energy: -123.688 flat angles C4'-P-C4' energy: -143.726 flat angles P-C4'-P energy: -108.002 tors. eta vs tors. theta energy: -203.285 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2157.806956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.806956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.766476 (E_RNA) where: Base-Base interactions energy: -1494.590 where: short stacking energy: -624.516 Base-Backbone interact. energy: -3.197 local terms energy: -661.979722 where: bonds (distance) C4'-P energy: -117.696 bonds (distance) P-C4' energy: -128.595 flat angles C4'-P-C4' energy: -132.539 flat angles P-C4'-P energy: -91.731 tors. eta vs tors. theta energy: -191.418 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: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2031.886510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.886510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.796617 (E_RNA) where: Base-Base interactions energy: -1399.441 where: short stacking energy: -607.668 Base-Backbone interact. energy: -2.541 local terms energy: -630.814743 where: bonds (distance) C4'-P energy: -100.550 bonds (distance) P-C4' energy: -124.590 flat angles C4'-P-C4' energy: -136.798 flat angles P-C4'-P energy: -94.363 tors. eta vs tors. theta energy: -174.513 Dist. restrs. and SS energy: 0.910 (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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2016.702975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.702975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.824335 (E_RNA) where: Base-Base interactions energy: -1413.165 where: short stacking energy: -586.400 Base-Backbone interact. energy: -3.258 local terms energy: -602.401279 where: bonds (distance) C4'-P energy: -120.692 bonds (distance) P-C4' energy: -107.763 flat angles C4'-P-C4' energy: -126.508 flat angles P-C4'-P energy: -72.591 tors. eta vs tors. theta energy: -174.847 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1938.182398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.182398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.833185 (E_RNA) where: Base-Base interactions energy: -1365.176 where: short stacking energy: -588.006 Base-Backbone interact. energy: 0.936 local terms energy: -575.592755 where: bonds (distance) C4'-P energy: -109.436 bonds (distance) P-C4' energy: -97.537 flat angles C4'-P-C4' energy: -116.352 flat angles P-C4'-P energy: -80.843 tors. eta vs tors. theta energy: -171.424 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1969.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.815568 (E_RNA) where: Base-Base interactions energy: -1354.078 where: short stacking energy: -581.845 Base-Backbone interact. energy: -3.844 local terms energy: -614.893131 where: bonds (distance) C4'-P energy: -103.156 bonds (distance) P-C4' energy: -106.377 flat angles C4'-P-C4' energy: -132.866 flat angles P-C4'-P energy: -82.137 tors. eta vs tors. theta energy: -190.357 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1721.522832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.522832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.365627 (E_RNA) where: Base-Base interactions energy: -1201.220 where: short stacking energy: -496.300 Base-Backbone interact. energy: 0.714 local terms energy: -523.859414 where: bonds (distance) C4'-P energy: -100.632 bonds (distance) P-C4' energy: -92.680 flat angles C4'-P-C4' energy: -120.282 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -133.962 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1728.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.367432 (E_RNA) where: Base-Base interactions energy: -1178.703 where: short stacking energy: -506.850 Base-Backbone interact. energy: -0.682 local terms energy: -551.982575 where: bonds (distance) C4'-P energy: -105.459 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -119.596 flat angles P-C4'-P energy: -82.744 tors. eta vs tors. theta energy: -136.447 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1633.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.782003 (E_RNA) where: Base-Base interactions energy: -1145.315 where: short stacking energy: -469.585 Base-Backbone interact. energy: 2.901 local terms energy: -496.368270 where: bonds (distance) C4'-P energy: -90.948 bonds (distance) P-C4' energy: -114.824 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -126.323 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2316.173355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.173355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.158434 (E_RNA) where: Base-Base interactions energy: -1618.318 where: short stacking energy: -684.840 Base-Backbone interact. energy: -2.660 local terms energy: -697.180226 where: bonds (distance) C4'-P energy: -127.457 bonds (distance) P-C4' energy: -125.354 flat angles C4'-P-C4' energy: -151.043 flat angles P-C4'-P energy: -96.850 tors. eta vs tors. theta energy: -196.476 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2248.965073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.965073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.089350 (E_RNA) where: Base-Base interactions energy: -1548.073 where: short stacking energy: -657.100 Base-Backbone interact. energy: -3.251 local terms energy: -698.765117 where: bonds (distance) C4'-P energy: -118.142 bonds (distance) P-C4' energy: -122.459 flat angles C4'-P-C4' energy: -148.907 flat angles P-C4'-P energy: -100.138 tors. eta vs tors. theta energy: -209.119 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2128.994383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.994383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.545799 (E_RNA) where: Base-Base interactions energy: -1487.790 where: short stacking energy: -612.890 Base-Backbone interact. energy: -4.410 local terms energy: -638.345873 where: bonds (distance) C4'-P energy: -124.660 bonds (distance) P-C4' energy: -114.083 flat angles C4'-P-C4' energy: -130.684 flat angles P-C4'-P energy: -93.066 tors. eta vs tors. theta energy: -175.854 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2050.798456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.877442 (E_RNA) where: Base-Base interactions energy: -1435.743 where: short stacking energy: -625.766 Base-Backbone interact. energy: -2.187 local terms energy: -614.947392 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -107.072 flat angles C4'-P-C4' energy: -127.625 flat angles P-C4'-P energy: -85.830 tors. eta vs tors. theta energy: -180.705 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2069.846589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.846589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.208059 (E_RNA) where: Base-Base interactions energy: -1429.669 where: short stacking energy: -609.137 Base-Backbone interact. energy: -1.899 local terms energy: -640.640329 where: bonds (distance) C4'-P energy: -115.847 bonds (distance) P-C4' energy: -121.825 flat angles C4'-P-C4' energy: -133.043 flat angles P-C4'-P energy: -86.594 tors. eta vs tors. theta energy: -183.331 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1947.255378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.255378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.668982 (E_RNA) where: Base-Base interactions energy: -1318.616 where: short stacking energy: -571.378 Base-Backbone interact. energy: -0.918 local terms energy: -630.134289 where: bonds (distance) C4'-P energy: -100.057 bonds (distance) P-C4' energy: -117.722 flat angles C4'-P-C4' energy: -138.075 flat angles P-C4'-P energy: -89.869 tors. eta vs tors. theta energy: -184.411 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1921.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.461441 (E_RNA) where: Base-Base interactions energy: -1345.207 where: short stacking energy: -555.188 Base-Backbone interact. energy: -3.393 local terms energy: -574.861389 where: bonds (distance) C4'-P energy: -109.955 bonds (distance) P-C4' energy: -93.510 flat angles C4'-P-C4' energy: -123.010 flat angles P-C4'-P energy: -81.309 tors. eta vs tors. theta energy: -167.076 Dist. restrs. and SS energy: 2.305 (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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1761.108275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.983652 (E_RNA) where: Base-Base interactions energy: -1221.300 where: short stacking energy: -504.977 Base-Backbone interact. energy: -4.642 local terms energy: -537.041827 where: bonds (distance) C4'-P energy: -107.233 bonds (distance) P-C4' energy: -103.530 flat angles C4'-P-C4' energy: -104.314 flat angles P-C4'-P energy: -78.763 tors. eta vs tors. theta energy: -143.201 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: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1725.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.125034 (E_RNA) where: Base-Base interactions energy: -1229.167 where: short stacking energy: -520.985 Base-Backbone interact. energy: 0.149 local terms energy: -499.107317 where: bonds (distance) C4'-P energy: -79.755 bonds (distance) P-C4' energy: -108.762 flat angles C4'-P-C4' energy: -98.370 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -144.716 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1614.214117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.214117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.885870 (E_RNA) where: Base-Base interactions energy: -1143.001 where: short stacking energy: -474.265 Base-Backbone interact. energy: 4.546 local terms energy: -478.430917 where: bonds (distance) C4'-P energy: -93.982 bonds (distance) P-C4' energy: -95.583 flat angles C4'-P-C4' energy: -110.816 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2329.262352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.262352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.305448 (E_RNA) where: Base-Base interactions energy: -1612.082 where: short stacking energy: -677.373 Base-Backbone interact. energy: -2.155 local terms energy: -717.068002 where: bonds (distance) C4'-P energy: -129.330 bonds (distance) P-C4' energy: -126.284 flat angles C4'-P-C4' energy: -145.880 flat angles P-C4'-P energy: -109.415 tors. eta vs tors. theta energy: -206.158 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2250.712135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.712135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.678618 (E_RNA) where: Base-Base interactions energy: -1559.263 where: short stacking energy: -668.525 Base-Backbone interact. energy: -5.153 local terms energy: -687.262309 where: bonds (distance) C4'-P energy: -113.536 bonds (distance) P-C4' energy: -116.444 flat angles C4'-P-C4' energy: -140.113 flat angles P-C4'-P energy: -109.415 tors. eta vs tors. theta energy: -207.754 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2135.854299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.854299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.435228 (E_RNA) where: Base-Base interactions energy: -1493.095 where: short stacking energy: -605.929 Base-Backbone interact. energy: -4.510 local terms energy: -639.830210 where: bonds (distance) C4'-P energy: -103.987 bonds (distance) P-C4' energy: -132.414 flat angles C4'-P-C4' energy: -137.332 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -176.902 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2082.559521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.924581 (E_RNA) where: Base-Base interactions energy: -1420.078 where: short stacking energy: -615.845 Base-Backbone interact. energy: -2.823 local terms energy: -661.023917 where: bonds (distance) C4'-P energy: -108.771 bonds (distance) P-C4' energy: -120.580 flat angles C4'-P-C4' energy: -141.509 flat angles P-C4'-P energy: -94.084 tors. eta vs tors. theta energy: -196.079 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2015.133119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.133119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.094504 (E_RNA) where: Base-Base interactions energy: -1408.535 where: short stacking energy: -584.939 Base-Backbone interact. energy: -2.134 local terms energy: -606.425826 where: bonds (distance) C4'-P energy: -112.282 bonds (distance) P-C4' energy: -114.943 flat angles C4'-P-C4' energy: -128.375 flat angles P-C4'-P energy: -75.989 tors. eta vs tors. theta energy: -174.837 Dist. restrs. and SS energy: 1.961 (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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1962.477377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.477377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.144767 (E_RNA) where: Base-Base interactions energy: -1352.314 where: short stacking energy: -587.688 Base-Backbone interact. energy: 7.213 local terms energy: -620.043810 where: bonds (distance) C4'-P energy: -110.186 bonds (distance) P-C4' energy: -95.295 flat angles C4'-P-C4' energy: -139.785 flat angles P-C4'-P energy: -91.780 tors. eta vs tors. theta energy: -182.997 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1864.429247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.429247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.452323 (E_RNA) where: Base-Base interactions energy: -1299.416 where: short stacking energy: -556.123 Base-Backbone interact. energy: -0.378 local terms energy: -566.658694 where: bonds (distance) C4'-P energy: -98.168 bonds (distance) P-C4' energy: -100.193 flat angles C4'-P-C4' energy: -128.705 flat angles P-C4'-P energy: -78.284 tors. eta vs tors. theta energy: -161.309 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1767.474323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.474323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.407696 (E_RNA) where: Base-Base interactions energy: -1233.690 where: short stacking energy: -505.901 Base-Backbone interact. energy: 0.512 local terms energy: -537.229252 where: bonds (distance) C4'-P energy: -97.402 bonds (distance) P-C4' energy: -101.717 flat angles C4'-P-C4' energy: -127.019 flat angles P-C4'-P energy: -72.933 tors. eta vs tors. theta energy: -138.157 Dist. restrs. and SS energy: 2.933 (S_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: 421 Temperature: 1.300000 Total energy: -1658.151813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.151813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.264422 (E_RNA) where: Base-Base interactions energy: -1115.633 where: short stacking energy: -454.534 Base-Backbone interact. energy: -4.542 local terms energy: -543.089319 where: bonds (distance) C4'-P energy: -107.752 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -118.992 flat angles P-C4'-P energy: -75.856 tors. eta vs tors. theta energy: -134.615 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1675.942326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.942326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.680415 (E_RNA) where: Base-Base interactions energy: -1182.793 where: short stacking energy: -491.372 Base-Backbone interact. energy: -0.028 local terms energy: -496.859635 where: bonds (distance) C4'-P energy: -93.919 bonds (distance) P-C4' energy: -96.209 flat angles C4'-P-C4' energy: -107.154 flat angles P-C4'-P energy: -79.819 tors. eta vs tors. theta energy: -119.758 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2320.371437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.371437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.286475 (E_RNA) where: Base-Base interactions energy: -1628.898 where: short stacking energy: -690.261 Base-Backbone interact. energy: -4.052 local terms energy: -689.336550 where: bonds (distance) C4'-P energy: -114.064 bonds (distance) P-C4' energy: -120.852 flat angles C4'-P-C4' energy: -137.828 flat angles P-C4'-P energy: -106.108 tors. eta vs tors. theta energy: -210.484 Dist. restrs. and SS energy: 1.915 (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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2259.086665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.086665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.968800 (E_RNA) where: Base-Base interactions energy: -1569.392 where: short stacking energy: -664.111 Base-Backbone interact. energy: -1.475 local terms energy: -690.102156 where: bonds (distance) C4'-P energy: -133.930 bonds (distance) P-C4' energy: -108.944 flat angles C4'-P-C4' energy: -145.147 flat angles P-C4'-P energy: -103.796 tors. eta vs tors. theta energy: -198.287 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2156.989651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.989651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.401444 (E_RNA) where: Base-Base interactions energy: -1504.695 where: short stacking energy: -639.475 Base-Backbone interact. energy: -0.712 local terms energy: -652.994786 where: bonds (distance) C4'-P energy: -115.020 bonds (distance) P-C4' energy: -120.072 flat angles C4'-P-C4' energy: -141.693 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -187.897 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2075.260570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.260570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.883452 (E_RNA) where: Base-Base interactions energy: -1437.105 where: short stacking energy: -599.807 Base-Backbone interact. energy: -1.208 local terms energy: -639.570851 where: bonds (distance) C4'-P energy: -109.408 bonds (distance) P-C4' energy: -117.053 flat angles C4'-P-C4' energy: -130.885 flat angles P-C4'-P energy: -92.678 tors. eta vs tors. theta energy: -189.547 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2004.119595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.119595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.631663 (E_RNA) where: Base-Base interactions energy: -1370.107 where: short stacking energy: -560.180 Base-Backbone interact. energy: -1.194 local terms energy: -635.331239 where: bonds (distance) C4'-P energy: -112.693 bonds (distance) P-C4' energy: -128.638 flat angles C4'-P-C4' energy: -127.034 flat angles P-C4'-P energy: -90.242 tors. eta vs tors. theta energy: -176.723 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1995.517463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.517463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.968832 (E_RNA) where: Base-Base interactions energy: -1386.222 where: short stacking energy: -593.474 Base-Backbone interact. energy: -4.021 local terms energy: -606.726083 where: bonds (distance) C4'-P energy: -101.815 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -116.568 flat angles P-C4'-P energy: -79.627 tors. eta vs tors. theta energy: -185.146 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1833.027517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.027517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.121273 (E_RNA) where: Base-Base interactions energy: -1247.990 where: short stacking energy: -525.992 Base-Backbone interact. energy: -0.417 local terms energy: -589.714048 where: bonds (distance) C4'-P energy: -110.308 bonds (distance) P-C4' energy: -102.217 flat angles C4'-P-C4' energy: -131.822 flat angles P-C4'-P energy: -83.055 tors. eta vs tors. theta energy: -162.312 Dist. restrs. and SS energy: 5.094 (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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1763.778340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.778340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.593525 (E_RNA) where: Base-Base interactions energy: -1212.665 where: short stacking energy: -486.527 Base-Backbone interact. energy: 1.843 local terms energy: -554.771617 where: bonds (distance) C4'-P energy: -109.257 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -121.115 flat angles P-C4'-P energy: -79.264 tors. eta vs tors. theta energy: -136.788 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1734.202362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.202362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.820828 (E_RNA) where: Base-Base interactions energy: -1199.896 where: short stacking energy: -491.631 Base-Backbone interact. energy: 1.425 local terms energy: -539.349827 where: bonds (distance) C4'-P energy: -97.603 bonds (distance) P-C4' energy: -93.636 flat angles C4'-P-C4' energy: -110.111 flat angles P-C4'-P energy: -93.082 tors. eta vs tors. theta energy: -144.917 Dist. restrs. and SS energy: 3.618 (S_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: 422 Temperature: 1.350000 Total energy: -1605.078144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.078144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.599662 (E_RNA) where: Base-Base interactions energy: -1139.125 where: short stacking energy: -484.405 Base-Backbone interact. energy: 1.736 local terms energy: -476.210703 where: bonds (distance) C4'-P energy: -85.318 bonds (distance) P-C4' energy: -92.204 flat angles C4'-P-C4' energy: -95.843 flat angles P-C4'-P energy: -68.076 tors. eta vs tors. theta energy: -134.771 Dist. restrs. and SS energy: 8.522 (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: 423 Temperature: 0.900000 Total energy: -2325.153892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.153892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.749779 (E_RNA) where: Base-Base interactions energy: -1625.559 where: short stacking energy: -696.903 Base-Backbone interact. energy: -3.690 local terms energy: -697.500367 where: bonds (distance) C4'-P energy: -129.408 bonds (distance) P-C4' energy: -115.400 flat angles C4'-P-C4' energy: -150.520 flat angles P-C4'-P energy: -98.895 tors. eta vs tors. theta energy: -203.277 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2274.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.012515 (E_RNA) where: Base-Base interactions energy: -1565.628 where: short stacking energy: -686.785 Base-Backbone interact. energy: -3.956 local terms energy: -708.428715 where: bonds (distance) C4'-P energy: -121.967 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -147.945 flat angles P-C4'-P energy: -98.720 tors. eta vs tors. theta energy: -213.809 Dist. restrs. and SS energy: 3.019 (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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2168.300429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.300429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.906282 (E_RNA) where: Base-Base interactions energy: -1512.688 where: short stacking energy: -640.459 Base-Backbone interact. energy: -1.099 local terms energy: -656.119530 where: bonds (distance) C4'-P energy: -111.748 bonds (distance) P-C4' energy: -119.230 flat angles C4'-P-C4' energy: -139.075 flat angles P-C4'-P energy: -90.999 tors. eta vs tors. theta energy: -195.067 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2102.970046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.222191 (E_RNA) where: Base-Base interactions energy: -1449.785 where: short stacking energy: -637.342 Base-Backbone interact. energy: -1.445 local terms energy: -653.991986 where: bonds (distance) C4'-P energy: -109.005 bonds (distance) P-C4' energy: -114.644 flat angles C4'-P-C4' energy: -133.653 flat angles P-C4'-P energy: -96.676 tors. eta vs tors. theta energy: -200.014 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2056.063066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.063066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.752498 (E_RNA) where: Base-Base interactions energy: -1419.343 where: short stacking energy: -602.659 Base-Backbone interact. energy: -1.830 local terms energy: -637.579252 where: bonds (distance) C4'-P energy: -113.607 bonds (distance) P-C4' energy: -124.137 flat angles C4'-P-C4' energy: -127.210 flat angles P-C4'-P energy: -88.697 tors. eta vs tors. theta energy: -183.928 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1997.414304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.414304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.149278 (E_RNA) where: Base-Base interactions energy: -1387.632 where: short stacking energy: -590.326 Base-Backbone interact. energy: 0.819 local terms energy: -614.335471 where: bonds (distance) C4'-P energy: -109.226 bonds (distance) P-C4' energy: -119.832 flat angles C4'-P-C4' energy: -118.116 flat angles P-C4'-P energy: -82.868 tors. eta vs tors. theta energy: -184.294 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1837.821794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.821794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.809221 (E_RNA) where: Base-Base interactions energy: -1253.912 where: short stacking energy: -531.120 Base-Backbone interact. energy: -0.841 local terms energy: -586.056737 where: bonds (distance) C4'-P energy: -117.336 bonds (distance) P-C4' energy: -98.031 flat angles C4'-P-C4' energy: -127.682 flat angles P-C4'-P energy: -88.635 tors. eta vs tors. theta energy: -154.372 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1748.990580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.990580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.851896 (E_RNA) where: Base-Base interactions energy: -1230.926 where: short stacking energy: -516.323 Base-Backbone interact. energy: -3.695 local terms energy: -517.231017 where: bonds (distance) C4'-P energy: -94.939 bonds (distance) P-C4' energy: -92.009 flat angles C4'-P-C4' energy: -122.387 flat angles P-C4'-P energy: -77.145 tors. eta vs tors. theta energy: -130.751 Dist. restrs. and SS energy: 2.861 (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: 423 Temperature: 1.300000 Total energy: -1712.286559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.286559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.410856 (E_RNA) where: Base-Base interactions energy: -1188.387 where: short stacking energy: -473.027 Base-Backbone interact. energy: 0.134 local terms energy: -528.157419 where: bonds (distance) C4'-P energy: -91.646 bonds (distance) P-C4' energy: -116.074 flat angles C4'-P-C4' energy: -117.318 flat angles P-C4'-P energy: -68.266 tors. eta vs tors. theta energy: -134.854 Dist. restrs. and SS energy: 4.124 (S_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: 423 Temperature: 1.350000 Total energy: -1660.210982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.210982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.243320 (E_RNA) where: Base-Base interactions energy: -1148.701 where: short stacking energy: -497.090 Base-Backbone interact. energy: -1.314 local terms energy: -518.227835 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -108.055 flat angles C4'-P-C4' energy: -116.542 flat angles P-C4'-P energy: -68.052 tors. eta vs tors. theta energy: -152.077 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2311.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.824843 (E_RNA) where: Base-Base interactions energy: -1605.552 where: short stacking energy: -667.972 Base-Backbone interact. energy: -1.771 local terms energy: -705.501873 where: bonds (distance) C4'-P energy: -126.202 bonds (distance) P-C4' energy: -113.061 flat angles C4'-P-C4' energy: -146.868 flat angles P-C4'-P energy: -109.598 tors. eta vs tors. theta energy: -209.773 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2279.466617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.466617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.579448 (E_RNA) where: Base-Base interactions energy: -1580.447 where: short stacking energy: -679.366 Base-Backbone interact. energy: -0.799 local terms energy: -700.333664 where: bonds (distance) C4'-P energy: -117.355 bonds (distance) P-C4' energy: -129.267 flat angles C4'-P-C4' energy: -147.698 flat angles P-C4'-P energy: -102.509 tors. eta vs tors. theta energy: -203.505 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2187.216710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.216710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.662834 (E_RNA) where: Base-Base interactions energy: -1513.595 where: short stacking energy: -628.602 Base-Backbone interact. energy: 1.288 local terms energy: -677.356638 where: bonds (distance) C4'-P energy: -115.109 bonds (distance) P-C4' energy: -124.654 flat angles C4'-P-C4' energy: -144.221 flat angles P-C4'-P energy: -103.889 tors. eta vs tors. theta energy: -189.483 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2082.481610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.481610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.961636 (E_RNA) where: Base-Base interactions energy: -1408.851 where: short stacking energy: -605.982 Base-Backbone interact. energy: -4.152 local terms energy: -671.959449 where: bonds (distance) C4'-P energy: -130.226 bonds (distance) P-C4' energy: -134.723 flat angles C4'-P-C4' energy: -141.828 flat angles P-C4'-P energy: -84.309 tors. eta vs tors. theta energy: -180.873 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2005.381953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.381953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.770603 (E_RNA) where: Base-Base interactions energy: -1372.709 where: short stacking energy: -599.131 Base-Backbone interact. energy: -1.609 local terms energy: -632.453326 where: bonds (distance) C4'-P energy: -127.009 bonds (distance) P-C4' energy: -117.036 flat angles C4'-P-C4' energy: -125.508 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -184.316 Dist. restrs. and SS energy: 1.389 (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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1984.239044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.239044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.440865 (E_RNA) where: Base-Base interactions energy: -1378.551 where: short stacking energy: -571.293 Base-Backbone interact. energy: -1.770 local terms energy: -607.119263 where: bonds (distance) C4'-P energy: -107.882 bonds (distance) P-C4' energy: -122.744 flat angles C4'-P-C4' energy: -121.012 flat angles P-C4'-P energy: -88.913 tors. eta vs tors. theta energy: -166.570 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1838.998073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.998073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.077815 (E_RNA) where: Base-Base interactions energy: -1276.477 where: short stacking energy: -536.517 Base-Backbone interact. energy: -0.668 local terms energy: -562.933045 where: bonds (distance) C4'-P energy: -103.361 bonds (distance) P-C4' energy: -107.090 flat angles C4'-P-C4' energy: -117.370 flat angles P-C4'-P energy: -79.742 tors. eta vs tors. theta energy: -155.370 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1783.650485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.650485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.721313 (E_RNA) where: Base-Base interactions energy: -1232.179 where: short stacking energy: -510.281 Base-Backbone interact. energy: -3.485 local terms energy: -551.057450 where: bonds (distance) C4'-P energy: -84.586 bonds (distance) P-C4' energy: -109.714 flat angles C4'-P-C4' energy: -138.122 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: -152.065 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1707.181194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.181194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.493916 (E_RNA) where: Base-Base interactions energy: -1176.148 where: short stacking energy: -460.600 Base-Backbone interact. energy: -1.279 local terms energy: -532.067513 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -103.990 flat angles C4'-P-C4' energy: -133.666 flat angles P-C4'-P energy: -76.425 tors. eta vs tors. theta energy: -124.228 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1633.995976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.995976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.032483 (E_RNA) where: Base-Base interactions energy: -1150.181 where: short stacking energy: -447.737 Base-Backbone interact. energy: -3.557 local terms energy: -486.294916 where: bonds (distance) C4'-P energy: -104.618 bonds (distance) P-C4' energy: -93.770 flat angles C4'-P-C4' energy: -91.713 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -125.969 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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2305.531333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.531333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.671015 (E_RNA) where: Base-Base interactions energy: -1610.095 where: short stacking energy: -693.470 Base-Backbone interact. energy: -4.694 local terms energy: -691.882018 where: bonds (distance) C4'-P energy: -124.803 bonds (distance) P-C4' energy: -120.319 flat angles C4'-P-C4' energy: -140.664 flat angles P-C4'-P energy: -99.133 tors. eta vs tors. theta energy: -206.962 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2260.834587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.834587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.410431 (E_RNA) where: Base-Base interactions energy: -1564.272 where: short stacking energy: -635.402 Base-Backbone interact. energy: -3.649 local terms energy: -694.489625 where: bonds (distance) C4'-P energy: -124.001 bonds (distance) P-C4' energy: -124.830 flat angles C4'-P-C4' energy: -150.938 flat angles P-C4'-P energy: -97.188 tors. eta vs tors. theta energy: -197.532 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2208.601691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.601691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.908130 (E_RNA) where: Base-Base interactions energy: -1535.391 where: short stacking energy: -638.984 Base-Backbone interact. energy: -2.795 local terms energy: -671.722053 where: bonds (distance) C4'-P energy: -93.153 bonds (distance) P-C4' energy: -134.929 flat angles C4'-P-C4' energy: -142.227 flat angles P-C4'-P energy: -106.140 tors. eta vs tors. theta energy: -195.272 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2068.236206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.236206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.170719 (E_RNA) where: Base-Base interactions energy: -1426.544 where: short stacking energy: -617.496 Base-Backbone interact. energy: -4.295 local terms energy: -639.331937 where: bonds (distance) C4'-P energy: -103.642 bonds (distance) P-C4' energy: -107.905 flat angles C4'-P-C4' energy: -127.885 flat angles P-C4'-P energy: -104.483 tors. eta vs tors. theta energy: -195.418 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1972.787883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.787883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.790350 (E_RNA) where: Base-Base interactions energy: -1358.919 where: short stacking energy: -567.233 Base-Backbone interact. energy: 0.991 local terms energy: -616.862685 where: bonds (distance) C4'-P energy: -127.188 bonds (distance) P-C4' energy: -107.466 flat angles C4'-P-C4' energy: -133.933 flat angles P-C4'-P energy: -88.959 tors. eta vs tors. theta energy: -159.317 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1969.049773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.049773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.232151 (E_RNA) where: Base-Base interactions energy: -1376.090 where: short stacking energy: -584.800 Base-Backbone interact. energy: -2.821 local terms energy: -591.320776 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -109.588 flat angles C4'-P-C4' energy: -129.055 flat angles P-C4'-P energy: -73.347 tors. eta vs tors. theta energy: -170.953 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1882.694753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.694753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.028348 (E_RNA) where: Base-Base interactions energy: -1301.173 where: short stacking energy: -520.334 Base-Backbone interact. energy: 1.180 local terms energy: -585.035602 where: bonds (distance) C4'-P energy: -106.304 bonds (distance) P-C4' energy: -114.562 flat angles C4'-P-C4' energy: -127.082 flat angles P-C4'-P energy: -79.635 tors. eta vs tors. theta energy: -157.452 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1729.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.487379 (E_RNA) where: Base-Base interactions energy: -1198.226 where: short stacking energy: -486.594 Base-Backbone interact. energy: -4.790 local terms energy: -535.471283 where: bonds (distance) C4'-P energy: -96.386 bonds (distance) P-C4' energy: -99.504 flat angles C4'-P-C4' energy: -111.872 flat angles P-C4'-P energy: -87.758 tors. eta vs tors. theta energy: -139.952 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1716.441738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.441738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.940660 (E_RNA) where: Base-Base interactions energy: -1185.613 where: short stacking energy: -481.588 Base-Backbone interact. energy: -1.059 local terms energy: -532.269381 where: bonds (distance) C4'-P energy: -92.033 bonds (distance) P-C4' energy: -105.263 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -79.668 tors. eta vs tors. theta energy: -141.834 Dist. restrs. and SS energy: 2.499 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1613.899904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.899904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.652734 (E_RNA) where: Base-Base interactions energy: -1133.892 where: short stacking energy: -465.186 Base-Backbone interact. energy: -1.904 local terms energy: -488.857354 where: bonds (distance) C4'-P energy: -83.087 bonds (distance) P-C4' energy: -95.061 flat angles C4'-P-C4' energy: -114.116 flat angles P-C4'-P energy: -71.535 tors. eta vs tors. theta energy: -125.058 Dist. restrs. and SS energy: 10.753 (S_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: 426 Temperature: 0.900000 Total energy: -2299.048246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.048246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.097440 (E_RNA) where: Base-Base interactions energy: -1580.847 where: short stacking energy: -675.785 Base-Backbone interact. energy: -3.524 local terms energy: -715.726830 where: bonds (distance) C4'-P energy: -124.514 bonds (distance) P-C4' energy: -132.532 flat angles C4'-P-C4' energy: -149.369 flat angles P-C4'-P energy: -98.371 tors. eta vs tors. theta energy: -210.940 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2276.765149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.765149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.919384 (E_RNA) where: Base-Base interactions energy: -1589.763 where: short stacking energy: -658.368 Base-Backbone interact. energy: 1.071 local terms energy: -690.227594 where: bonds (distance) C4'-P energy: -115.133 bonds (distance) P-C4' energy: -128.474 flat angles C4'-P-C4' energy: -149.198 flat angles P-C4'-P energy: -106.194 tors. eta vs tors. theta energy: -191.229 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2146.372085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.372085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.828734 (E_RNA) where: Base-Base interactions energy: -1507.453 where: short stacking energy: -627.661 Base-Backbone interact. energy: 2.689 local terms energy: -644.065472 where: bonds (distance) C4'-P energy: -117.489 bonds (distance) P-C4' energy: -108.587 flat angles C4'-P-C4' energy: -130.505 flat angles P-C4'-P energy: -104.393 tors. eta vs tors. theta energy: -183.091 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2117.513044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.513044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.262525 (E_RNA) where: Base-Base interactions energy: -1470.197 where: short stacking energy: -645.954 Base-Backbone interact. energy: -3.169 local terms energy: -645.896503 where: bonds (distance) C4'-P energy: -104.516 bonds (distance) P-C4' energy: -114.452 flat angles C4'-P-C4' energy: -131.032 flat angles P-C4'-P energy: -98.590 tors. eta vs tors. theta energy: -197.306 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1987.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.605557 (E_RNA) where: Base-Base interactions energy: -1361.434 where: short stacking energy: -577.948 Base-Backbone interact. energy: -3.002 local terms energy: -626.169571 where: bonds (distance) C4'-P energy: -114.678 bonds (distance) P-C4' energy: -108.045 flat angles C4'-P-C4' energy: -135.182 flat angles P-C4'-P energy: -92.679 tors. eta vs tors. theta energy: -175.586 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1951.068152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.068152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.815687 (E_RNA) where: Base-Base interactions energy: -1349.716 where: short stacking energy: -566.553 Base-Backbone interact. energy: -0.848 local terms energy: -603.251653 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -103.045 flat angles C4'-P-C4' energy: -126.379 flat angles P-C4'-P energy: -82.808 tors. eta vs tors. theta energy: -187.698 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1886.766363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.766363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.755272 (E_RNA) where: Base-Base interactions energy: -1309.953 where: short stacking energy: -539.571 Base-Backbone interact. energy: -1.062 local terms energy: -578.740644 where: bonds (distance) C4'-P energy: -108.464 bonds (distance) P-C4' energy: -113.186 flat angles C4'-P-C4' energy: -120.320 flat angles P-C4'-P energy: -81.259 tors. eta vs tors. theta energy: -155.512 Dist. restrs. and SS energy: 2.989 (S_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: 426 Temperature: 1.250000 Total energy: -1723.720146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.720146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.268221 (E_RNA) where: Base-Base interactions energy: -1175.133 where: short stacking energy: -484.869 Base-Backbone interact. energy: -2.388 local terms energy: -551.747526 where: bonds (distance) C4'-P energy: -103.982 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -120.355 flat angles P-C4'-P energy: -61.153 tors. eta vs tors. theta energy: -142.596 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1716.120342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.307218 (E_RNA) where: Base-Base interactions energy: -1237.226 where: short stacking energy: -509.503 Base-Backbone interact. energy: -1.890 local terms energy: -482.191842 where: bonds (distance) C4'-P energy: -74.471 bonds (distance) P-C4' energy: -94.358 flat angles C4'-P-C4' energy: -108.433 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -148.225 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1634.260599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.260599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.778505 (E_RNA) where: Base-Base interactions energy: -1118.827 where: short stacking energy: -458.180 Base-Backbone interact. energy: 3.236 local terms energy: -536.187889 where: bonds (distance) C4'-P energy: -105.383 bonds (distance) P-C4' energy: -114.889 flat angles C4'-P-C4' energy: -113.113 flat angles P-C4'-P energy: -72.824 tors. eta vs tors. theta energy: -129.979 Dist. restrs. and SS energy: 17.518 (S_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: 427 Temperature: 0.900000 Total energy: -2319.979290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.979290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.657047 (E_RNA) where: Base-Base interactions energy: -1610.771 where: short stacking energy: -663.127 Base-Backbone interact. energy: -2.290 local terms energy: -708.595845 where: bonds (distance) C4'-P energy: -124.839 bonds (distance) P-C4' energy: -139.554 flat angles C4'-P-C4' energy: -144.216 flat angles P-C4'-P energy: -94.472 tors. eta vs tors. theta energy: -205.515 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2293.302064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.302064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.527845 (E_RNA) where: Base-Base interactions energy: -1588.260 where: short stacking energy: -672.678 Base-Backbone interact. energy: -0.925 local terms energy: -705.342680 where: bonds (distance) C4'-P energy: -112.397 bonds (distance) P-C4' energy: -129.621 flat angles C4'-P-C4' energy: -153.864 flat angles P-C4'-P energy: -96.328 tors. eta vs tors. theta energy: -213.133 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2148.671942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.671942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.885854 (E_RNA) where: Base-Base interactions energy: -1519.407 where: short stacking energy: -635.386 Base-Backbone interact. energy: -0.622 local terms energy: -630.856674 where: bonds (distance) C4'-P energy: -106.878 bonds (distance) P-C4' energy: -115.257 flat angles C4'-P-C4' energy: -144.735 flat angles P-C4'-P energy: -83.234 tors. eta vs tors. theta energy: -180.754 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2071.510140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.510140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.161611 (E_RNA) where: Base-Base interactions energy: -1438.802 where: short stacking energy: -598.938 Base-Backbone interact. energy: 0.784 local terms energy: -638.143579 where: bonds (distance) C4'-P energy: -121.872 bonds (distance) P-C4' energy: -126.183 flat angles C4'-P-C4' energy: -130.573 flat angles P-C4'-P energy: -78.116 tors. eta vs tors. theta energy: -181.401 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1987.184027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.553800 (E_RNA) where: Base-Base interactions energy: -1375.955 where: short stacking energy: -583.568 Base-Backbone interact. energy: -1.623 local terms energy: -612.976031 where: bonds (distance) C4'-P energy: -106.570 bonds (distance) P-C4' energy: -120.096 flat angles C4'-P-C4' energy: -127.284 flat angles P-C4'-P energy: -80.347 tors. eta vs tors. theta energy: -178.680 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1969.260365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.260365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.091269 (E_RNA) where: Base-Base interactions energy: -1355.889 where: short stacking energy: -569.960 Base-Backbone interact. energy: -1.374 local terms energy: -612.828712 where: bonds (distance) C4'-P energy: -115.705 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -128.777 flat angles P-C4'-P energy: -86.707 tors. eta vs tors. theta energy: -168.831 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1862.077157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.077157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.414432 (E_RNA) where: Base-Base interactions energy: -1294.139 where: short stacking energy: -547.821 Base-Backbone interact. energy: -3.276 local terms energy: -567.999502 where: bonds (distance) C4'-P energy: -96.382 bonds (distance) P-C4' energy: -106.670 flat angles C4'-P-C4' energy: -128.040 flat angles P-C4'-P energy: -77.385 tors. eta vs tors. theta energy: -159.523 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1740.347817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.347817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.253438 (E_RNA) where: Base-Base interactions energy: -1212.937 where: short stacking energy: -496.716 Base-Backbone interact. energy: -0.461 local terms energy: -527.854887 where: bonds (distance) C4'-P energy: -99.949 bonds (distance) P-C4' energy: -97.658 flat angles C4'-P-C4' energy: -118.642 flat angles P-C4'-P energy: -67.733 tors. eta vs tors. theta energy: -143.873 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1674.188137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.188137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.293977 (E_RNA) where: Base-Base interactions energy: -1175.419 where: short stacking energy: -496.514 Base-Backbone interact. energy: 3.974 local terms energy: -506.849415 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -96.211 flat angles C4'-P-C4' energy: -122.288 flat angles P-C4'-P energy: -72.753 tors. eta vs tors. theta energy: -136.962 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1588.387219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.989892 (E_RNA) where: Base-Base interactions energy: -1105.703 where: short stacking energy: -442.482 Base-Backbone interact. energy: 2.286 local terms energy: -491.573072 where: bonds (distance) C4'-P energy: -92.721 bonds (distance) P-C4' energy: -114.006 flat angles C4'-P-C4' energy: -106.517 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -130.212 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2291.961645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.961645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.614744 (E_RNA) where: Base-Base interactions energy: -1598.658 where: short stacking energy: -687.299 Base-Backbone interact. energy: -2.169 local terms energy: -692.787470 where: bonds (distance) C4'-P energy: -113.478 bonds (distance) P-C4' energy: -128.505 flat angles C4'-P-C4' energy: -152.342 flat angles P-C4'-P energy: -89.678 tors. eta vs tors. theta energy: -208.784 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2309.991005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.991005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.073167 (E_RNA) where: Base-Base interactions energy: -1617.145 where: short stacking energy: -672.204 Base-Backbone interact. energy: -2.493 local terms energy: -692.434949 where: bonds (distance) C4'-P energy: -115.890 bonds (distance) P-C4' energy: -114.293 flat angles C4'-P-C4' energy: -144.703 flat angles P-C4'-P energy: -108.855 tors. eta vs tors. theta energy: -208.693 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2176.171527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.171527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.955036 (E_RNA) where: Base-Base interactions energy: -1499.809 where: short stacking energy: -612.254 Base-Backbone interact. energy: -4.755 local terms energy: -674.391060 where: bonds (distance) C4'-P energy: -126.716 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -153.639 flat angles P-C4'-P energy: -82.061 tors. eta vs tors. theta energy: -188.640 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2096.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.540092 (E_RNA) where: Base-Base interactions energy: -1425.281 where: short stacking energy: -613.953 Base-Backbone interact. energy: 2.844 local terms energy: -676.103161 where: bonds (distance) C4'-P energy: -130.255 bonds (distance) P-C4' energy: -109.548 flat angles C4'-P-C4' energy: -143.430 flat angles P-C4'-P energy: -98.637 tors. eta vs tors. theta energy: -194.234 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2020.531564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.531564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.860944 (E_RNA) where: Base-Base interactions energy: -1422.081 where: short stacking energy: -598.350 Base-Backbone interact. energy: -3.043 local terms energy: -597.736366 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -113.184 flat angles C4'-P-C4' energy: -124.418 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -179.351 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1992.111533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.111533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.674786 (E_RNA) where: Base-Base interactions energy: -1363.375 where: short stacking energy: -595.461 Base-Backbone interact. energy: -5.402 local terms energy: -625.897270 where: bonds (distance) C4'-P energy: -104.699 bonds (distance) P-C4' energy: -128.536 flat angles C4'-P-C4' energy: -138.024 flat angles P-C4'-P energy: -82.536 tors. eta vs tors. theta energy: -172.103 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1852.689997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.689997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.020628 (E_RNA) where: Base-Base interactions energy: -1302.262 where: short stacking energy: -537.381 Base-Backbone interact. energy: -1.497 local terms energy: -551.262340 where: bonds (distance) C4'-P energy: -90.840 bonds (distance) P-C4' energy: -109.785 flat angles C4'-P-C4' energy: -125.305 flat angles P-C4'-P energy: -72.470 tors. eta vs tors. theta energy: -152.862 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1751.918081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.918081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.467378 (E_RNA) where: Base-Base interactions energy: -1223.090 where: short stacking energy: -530.730 Base-Backbone interact. energy: -2.178 local terms energy: -529.199684 where: bonds (distance) C4'-P energy: -102.121 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -135.187 flat angles P-C4'-P energy: -72.009 tors. eta vs tors. theta energy: -147.797 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1705.629505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.629505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.717118 (E_RNA) where: Base-Base interactions energy: -1181.703 where: short stacking energy: -499.493 Base-Backbone interact. energy: -1.864 local terms energy: -529.149849 where: bonds (distance) C4'-P energy: -105.502 bonds (distance) P-C4' energy: -83.544 flat angles C4'-P-C4' energy: -124.024 flat angles P-C4'-P energy: -67.206 tors. eta vs tors. theta energy: -148.873 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1617.329230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.329230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.382224 (E_RNA) where: Base-Base interactions energy: -1133.487 where: short stacking energy: -476.920 Base-Backbone interact. energy: -0.844 local terms energy: -490.051492 where: bonds (distance) C4'-P energy: -92.615 bonds (distance) P-C4' energy: -90.108 flat angles C4'-P-C4' energy: -112.820 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -131.545 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2266.565855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.565855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.671398 (E_RNA) where: Base-Base interactions energy: -1557.477 where: short stacking energy: -649.114 Base-Backbone interact. energy: 0.215 local terms energy: -711.408824 where: bonds (distance) C4'-P energy: -119.311 bonds (distance) P-C4' energy: -134.088 flat angles C4'-P-C4' energy: -151.840 flat angles P-C4'-P energy: -104.619 tors. eta vs tors. theta energy: -201.551 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2288.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.328790 (E_RNA) where: Base-Base interactions energy: -1581.756 where: short stacking energy: -664.846 Base-Backbone interact. energy: -0.658 local terms energy: -707.914269 where: bonds (distance) C4'-P energy: -127.016 bonds (distance) P-C4' energy: -123.223 flat angles C4'-P-C4' energy: -142.511 flat angles P-C4'-P energy: -109.736 tors. eta vs tors. theta energy: -205.429 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2169.185889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.393549 (E_RNA) where: Base-Base interactions energy: -1528.464 where: short stacking energy: -626.814 Base-Backbone interact. energy: 0.037 local terms energy: -643.966688 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -80.896 tors. eta vs tors. theta energy: -182.887 Dist. restrs. and SS energy: 3.208 (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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2059.905718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.905718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.630412 (E_RNA) where: Base-Base interactions energy: -1426.033 where: short stacking energy: -625.387 Base-Backbone interact. energy: -2.804 local terms energy: -632.793825 where: bonds (distance) C4'-P energy: -102.680 bonds (distance) P-C4' energy: -114.037 flat angles C4'-P-C4' energy: -139.958 flat angles P-C4'-P energy: -96.786 tors. eta vs tors. theta energy: -179.332 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2039.114459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.114459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.233766 (E_RNA) where: Base-Base interactions energy: -1401.972 where: short stacking energy: -606.172 Base-Backbone interact. energy: -2.654 local terms energy: -636.607443 where: bonds (distance) C4'-P energy: -108.227 bonds (distance) P-C4' energy: -118.550 flat angles C4'-P-C4' energy: -139.803 flat angles P-C4'-P energy: -95.818 tors. eta vs tors. theta energy: -174.210 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1954.717154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.717154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.306793 (E_RNA) where: Base-Base interactions energy: -1354.358 where: short stacking energy: -562.664 Base-Backbone interact. energy: -3.017 local terms energy: -599.931874 where: bonds (distance) C4'-P energy: -126.036 bonds (distance) P-C4' energy: -101.926 flat angles C4'-P-C4' energy: -124.294 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -170.956 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1880.077075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.077075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.174516 (E_RNA) where: Base-Base interactions energy: -1306.312 where: short stacking energy: -552.705 Base-Backbone interact. energy: -0.079 local terms energy: -576.783639 where: bonds (distance) C4'-P energy: -87.598 bonds (distance) P-C4' energy: -110.635 flat angles C4'-P-C4' energy: -140.321 flat angles P-C4'-P energy: -75.579 tors. eta vs tors. theta energy: -162.650 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1757.737734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.737734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.778715 (E_RNA) where: Base-Base interactions energy: -1232.844 where: short stacking energy: -521.447 Base-Backbone interact. energy: 1.692 local terms energy: -530.626580 where: bonds (distance) C4'-P energy: -86.584 bonds (distance) P-C4' energy: -107.519 flat angles C4'-P-C4' energy: -114.365 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -152.363 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1718.987274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.987274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.011482 (E_RNA) where: Base-Base interactions energy: -1160.360 where: short stacking energy: -496.186 Base-Backbone interact. energy: 0.002 local terms energy: -562.653287 where: bonds (distance) C4'-P energy: -125.590 bonds (distance) P-C4' energy: -102.918 flat angles C4'-P-C4' energy: -104.439 flat angles P-C4'-P energy: -79.632 tors. eta vs tors. theta energy: -150.074 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1632.062503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.062503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.317779 (E_RNA) where: Base-Base interactions energy: -1154.178 where: short stacking energy: -464.650 Base-Backbone interact. energy: 3.263 local terms energy: -487.403314 where: bonds (distance) C4'-P energy: -74.927 bonds (distance) P-C4' energy: -104.327 flat angles C4'-P-C4' energy: -117.101 flat angles P-C4'-P energy: -69.618 tors. eta vs tors. theta energy: -121.431 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2333.871427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.871427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.020613 (E_RNA) where: Base-Base interactions energy: -1614.386 where: short stacking energy: -677.689 Base-Backbone interact. energy: -4.421 local terms energy: -716.214155 where: bonds (distance) C4'-P energy: -128.773 bonds (distance) P-C4' energy: -133.209 flat angles C4'-P-C4' energy: -151.409 flat angles P-C4'-P energy: -95.780 tors. eta vs tors. theta energy: -207.043 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2246.013793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.013793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.194626 (E_RNA) where: Base-Base interactions energy: -1544.130 where: short stacking energy: -658.086 Base-Backbone interact. energy: -1.852 local terms energy: -701.212539 where: bonds (distance) C4'-P energy: -124.122 bonds (distance) P-C4' energy: -121.486 flat angles C4'-P-C4' energy: -143.870 flat angles P-C4'-P energy: -103.710 tors. eta vs tors. theta energy: -208.024 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2187.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.991969 (E_RNA) where: Base-Base interactions energy: -1515.127 where: short stacking energy: -643.791 Base-Backbone interact. energy: -6.822 local terms energy: -667.043304 where: bonds (distance) C4'-P energy: -119.730 bonds (distance) P-C4' energy: -131.090 flat angles C4'-P-C4' energy: -135.808 flat angles P-C4'-P energy: -93.014 tors. eta vs tors. theta energy: -187.401 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2064.565831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.565831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.821918 (E_RNA) where: Base-Base interactions energy: -1405.333 where: short stacking energy: -616.871 Base-Backbone interact. energy: -0.709 local terms energy: -659.779460 where: bonds (distance) C4'-P energy: -125.320 bonds (distance) P-C4' energy: -112.876 flat angles C4'-P-C4' energy: -146.119 flat angles P-C4'-P energy: -95.256 tors. eta vs tors. theta energy: -180.208 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2061.412939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.412939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.322481 (E_RNA) where: Base-Base interactions energy: -1426.121 where: short stacking energy: -594.397 Base-Backbone interact. energy: -0.961 local terms energy: -636.240834 where: bonds (distance) C4'-P energy: -117.347 bonds (distance) P-C4' energy: -112.776 flat angles C4'-P-C4' energy: -134.098 flat angles P-C4'-P energy: -93.296 tors. eta vs tors. theta energy: -178.725 Dist. restrs. and SS energy: 1.910 (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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1951.245298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.245298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.666509 (E_RNA) where: Base-Base interactions energy: -1363.811 where: short stacking energy: -577.808 Base-Backbone interact. energy: -0.724 local terms energy: -590.132111 where: bonds (distance) C4'-P energy: -84.483 bonds (distance) P-C4' energy: -98.157 flat angles C4'-P-C4' energy: -139.264 flat angles P-C4'-P energy: -91.551 tors. eta vs tors. theta energy: -176.678 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1881.018790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.018790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.694024 (E_RNA) where: Base-Base interactions energy: -1307.375 where: short stacking energy: -537.917 Base-Backbone interact. energy: 0.997 local terms energy: -577.315612 where: bonds (distance) C4'-P energy: -115.674 bonds (distance) P-C4' energy: -103.474 flat angles C4'-P-C4' energy: -119.066 flat angles P-C4'-P energy: -74.697 tors. eta vs tors. theta energy: -164.404 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1790.401584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.401584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.266570 (E_RNA) where: Base-Base interactions energy: -1248.454 where: short stacking energy: -518.941 Base-Backbone interact. energy: 1.347 local terms energy: -545.159940 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -105.416 flat angles C4'-P-C4' energy: -119.313 flat angles P-C4'-P energy: -73.149 tors. eta vs tors. theta energy: -163.301 Dist. restrs. and SS energy: 1.865 (S_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: 430 Temperature: 1.300000 Total energy: -1747.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.739546 (E_RNA) where: Base-Base interactions energy: -1229.857 where: short stacking energy: -499.361 Base-Backbone interact. energy: -0.380 local terms energy: -523.502193 where: bonds (distance) C4'-P energy: -79.990 bonds (distance) P-C4' energy: -108.487 flat angles C4'-P-C4' energy: -121.907 flat angles P-C4'-P energy: -63.233 tors. eta vs tors. theta energy: -149.885 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1633.786704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.786704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.959937 (E_RNA) where: Base-Base interactions energy: -1152.608 where: short stacking energy: -465.094 Base-Backbone interact. energy: -0.410 local terms energy: -489.941615 where: bonds (distance) C4'-P energy: -96.337 bonds (distance) P-C4' energy: -89.596 flat angles C4'-P-C4' energy: -116.310 flat angles P-C4'-P energy: -63.943 tors. eta vs tors. theta energy: -123.756 Dist. restrs. and SS energy: 9.173 (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: 431 Temperature: 0.900000 Total energy: -2347.403009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.403009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.484458 (E_RNA) where: Base-Base interactions energy: -1627.943 where: short stacking energy: -688.665 Base-Backbone interact. energy: -5.391 local terms energy: -715.150718 where: bonds (distance) C4'-P energy: -133.746 bonds (distance) P-C4' energy: -138.955 flat angles C4'-P-C4' energy: -149.595 flat angles P-C4'-P energy: -96.636 tors. eta vs tors. theta energy: -196.218 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2213.428432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.428432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.676387 (E_RNA) where: Base-Base interactions energy: -1516.146 where: short stacking energy: -624.359 Base-Backbone interact. energy: -2.055 local terms energy: -697.475844 where: bonds (distance) C4'-P energy: -123.380 bonds (distance) P-C4' energy: -142.904 flat angles C4'-P-C4' energy: -136.923 flat angles P-C4'-P energy: -100.165 tors. eta vs tors. theta energy: -194.103 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2156.742452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.742452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.914893 (E_RNA) where: Base-Base interactions energy: -1509.771 where: short stacking energy: -641.279 Base-Backbone interact. energy: -3.387 local terms energy: -645.757605 where: bonds (distance) C4'-P energy: -106.974 bonds (distance) P-C4' energy: -124.973 flat angles C4'-P-C4' energy: -145.921 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -186.516 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2072.458195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.458195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.992314 (E_RNA) where: Base-Base interactions energy: -1444.922 where: short stacking energy: -609.149 Base-Backbone interact. energy: 1.137 local terms energy: -631.207468 where: bonds (distance) C4'-P energy: -110.266 bonds (distance) P-C4' energy: -110.227 flat angles C4'-P-C4' energy: -137.272 flat angles P-C4'-P energy: -86.227 tors. eta vs tors. theta energy: -187.215 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1994.870062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.870062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.031863 (E_RNA) where: Base-Base interactions energy: -1390.784 where: short stacking energy: -592.588 Base-Backbone interact. energy: -3.153 local terms energy: -604.094383 where: bonds (distance) C4'-P energy: -91.429 bonds (distance) P-C4' energy: -115.353 flat angles C4'-P-C4' energy: -138.683 flat angles P-C4'-P energy: -86.509 tors. eta vs tors. theta energy: -172.119 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1925.523022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.523022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.494361 (E_RNA) where: Base-Base interactions energy: -1350.950 where: short stacking energy: -570.643 Base-Backbone interact. energy: -1.286 local terms energy: -575.257433 where: bonds (distance) C4'-P energy: -108.420 bonds (distance) P-C4' energy: -99.253 flat angles C4'-P-C4' energy: -126.743 flat angles P-C4'-P energy: -92.318 tors. eta vs tors. theta energy: -148.524 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1854.171279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.171279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.705065 (E_RNA) where: Base-Base interactions energy: -1284.348 where: short stacking energy: -540.672 Base-Backbone interact. energy: 4.306 local terms energy: -576.663160 where: bonds (distance) C4'-P energy: -95.795 bonds (distance) P-C4' energy: -107.295 flat angles C4'-P-C4' energy: -137.020 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -151.470 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1775.123908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.123908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.382584 (E_RNA) where: Base-Base interactions energy: -1231.789 where: short stacking energy: -498.100 Base-Backbone interact. energy: -1.819 local terms energy: -543.774057 where: bonds (distance) C4'-P energy: -99.928 bonds (distance) P-C4' energy: -94.646 flat angles C4'-P-C4' energy: -127.357 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -144.986 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1702.937784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.937784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.215118 (E_RNA) where: Base-Base interactions energy: -1213.003 where: short stacking energy: -501.338 Base-Backbone interact. energy: 0.132 local terms energy: -495.344644 where: bonds (distance) C4'-P energy: -85.341 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -129.824 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -139.662 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: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1650.896035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.896035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.915004 (E_RNA) where: Base-Base interactions energy: -1140.419 where: short stacking energy: -476.756 Base-Backbone interact. energy: 2.446 local terms energy: -520.941273 where: bonds (distance) C4'-P energy: -91.667 bonds (distance) P-C4' energy: -124.508 flat angles C4'-P-C4' energy: -109.726 flat angles P-C4'-P energy: -55.571 tors. eta vs tors. theta energy: -139.469 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2326.003088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.003088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.998114 (E_RNA) where: Base-Base interactions energy: -1631.190 where: short stacking energy: -669.600 Base-Backbone interact. energy: -3.828 local terms energy: -691.980006 where: bonds (distance) C4'-P energy: -123.502 bonds (distance) P-C4' energy: -130.219 flat angles C4'-P-C4' energy: -150.015 flat angles P-C4'-P energy: -90.137 tors. eta vs tors. theta energy: -198.108 Dist. restrs. and SS energy: 0.995 (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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2233.412024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.412024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.153609 (E_RNA) where: Base-Base interactions energy: -1529.513 where: short stacking energy: -654.770 Base-Backbone interact. energy: -1.902 local terms energy: -703.739033 where: bonds (distance) C4'-P energy: -131.673 bonds (distance) P-C4' energy: -118.520 flat angles C4'-P-C4' energy: -149.457 flat angles P-C4'-P energy: -100.147 tors. eta vs tors. theta energy: -203.942 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2170.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.143230 (E_RNA) where: Base-Base interactions energy: -1512.348 where: short stacking energy: -653.363 Base-Backbone interact. energy: -0.564 local terms energy: -660.230736 where: bonds (distance) C4'-P energy: -122.287 bonds (distance) P-C4' energy: -123.239 flat angles C4'-P-C4' energy: -138.646 flat angles P-C4'-P energy: -88.968 tors. eta vs tors. theta energy: -187.090 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2107.648858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.648858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.683166 (E_RNA) where: Base-Base interactions energy: -1445.315 where: short stacking energy: -612.862 Base-Backbone interact. energy: -2.795 local terms energy: -662.573697 where: bonds (distance) C4'-P energy: -117.002 bonds (distance) P-C4' energy: -115.549 flat angles C4'-P-C4' energy: -148.985 flat angles P-C4'-P energy: -96.465 tors. eta vs tors. theta energy: -184.573 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2008.096638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.096638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.578209 (E_RNA) where: Base-Base interactions energy: -1365.343 where: short stacking energy: -581.038 Base-Backbone interact. energy: 3.322 local terms energy: -647.557322 where: bonds (distance) C4'-P energy: -101.565 bonds (distance) P-C4' energy: -130.839 flat angles C4'-P-C4' energy: -141.467 flat angles P-C4'-P energy: -102.522 tors. eta vs tors. theta energy: -171.164 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1913.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.935769 (E_RNA) where: Base-Base interactions energy: -1318.379 where: short stacking energy: -575.220 Base-Backbone interact. energy: -0.435 local terms energy: -598.121653 where: bonds (distance) C4'-P energy: -124.014 bonds (distance) P-C4' energy: -105.319 flat angles C4'-P-C4' energy: -127.120 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -167.200 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1833.473768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.553454 (E_RNA) where: Base-Base interactions energy: -1239.018 where: short stacking energy: -524.998 Base-Backbone interact. energy: -2.801 local terms energy: -595.733975 where: bonds (distance) C4'-P energy: -107.020 bonds (distance) P-C4' energy: -106.826 flat angles C4'-P-C4' energy: -133.289 flat angles P-C4'-P energy: -91.566 tors. eta vs tors. theta energy: -157.032 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1803.343504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.343504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.457189 (E_RNA) where: Base-Base interactions energy: -1242.753 where: short stacking energy: -531.041 Base-Backbone interact. energy: -3.672 local terms energy: -559.031669 where: bonds (distance) C4'-P energy: -116.615 bonds (distance) P-C4' energy: -101.152 flat angles C4'-P-C4' energy: -115.444 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -152.059 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1720.517188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.517188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.088793 (E_RNA) where: Base-Base interactions energy: -1196.173 where: short stacking energy: -483.336 Base-Backbone interact. energy: -3.436 local terms energy: -523.480041 where: bonds (distance) C4'-P energy: -89.334 bonds (distance) P-C4' energy: -103.001 flat angles C4'-P-C4' energy: -122.931 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -148.634 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1610.350246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.350246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.524840 (E_RNA) where: Base-Base interactions energy: -1118.579 where: short stacking energy: -458.610 Base-Backbone interact. energy: 1.316 local terms energy: -506.261990 where: bonds (distance) C4'-P energy: -73.456 bonds (distance) P-C4' energy: -100.201 flat angles C4'-P-C4' energy: -128.997 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -143.421 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2320.610204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.610204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.327373 (E_RNA) where: Base-Base interactions energy: -1611.140 where: short stacking energy: -667.117 Base-Backbone interact. energy: -4.924 local terms energy: -705.263942 where: bonds (distance) C4'-P energy: -129.157 bonds (distance) P-C4' energy: -130.227 flat angles C4'-P-C4' energy: -145.022 flat angles P-C4'-P energy: -101.729 tors. eta vs tors. theta energy: -199.129 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2243.805170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.805170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.446842 (E_RNA) where: Base-Base interactions energy: -1543.159 where: short stacking energy: -641.799 Base-Backbone interact. energy: -2.441 local terms energy: -699.846791 where: bonds (distance) C4'-P energy: -132.459 bonds (distance) P-C4' energy: -121.559 flat angles C4'-P-C4' energy: -140.578 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -200.866 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2139.143327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.143327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.377240 (E_RNA) where: Base-Base interactions energy: -1461.723 where: short stacking energy: -625.566 Base-Backbone interact. energy: -2.776 local terms energy: -676.877628 where: bonds (distance) C4'-P energy: -126.297 bonds (distance) P-C4' energy: -116.703 flat angles C4'-P-C4' energy: -137.498 flat angles P-C4'-P energy: -109.816 tors. eta vs tors. theta energy: -186.564 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2091.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.626901 (E_RNA) where: Base-Base interactions energy: -1443.724 where: short stacking energy: -611.593 Base-Backbone interact. energy: -2.573 local terms energy: -649.329610 where: bonds (distance) C4'-P energy: -112.809 bonds (distance) P-C4' energy: -122.145 flat angles C4'-P-C4' energy: -147.381 flat angles P-C4'-P energy: -86.569 tors. eta vs tors. theta energy: -180.425 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2034.692082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.692082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.951003 (E_RNA) where: Base-Base interactions energy: -1408.619 where: short stacking energy: -583.829 Base-Backbone interact. energy: -2.189 local terms energy: -625.143331 where: bonds (distance) C4'-P energy: -98.867 bonds (distance) P-C4' energy: -125.110 flat angles C4'-P-C4' energy: -134.924 flat angles P-C4'-P energy: -90.241 tors. eta vs tors. theta energy: -176.003 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1958.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.066305 (E_RNA) where: Base-Base interactions energy: -1360.309 where: short stacking energy: -593.342 Base-Backbone interact. energy: -1.968 local terms energy: -598.789351 where: bonds (distance) C4'-P energy: -109.350 bonds (distance) P-C4' energy: -95.268 flat angles C4'-P-C4' energy: -126.625 flat angles P-C4'-P energy: -86.797 tors. eta vs tors. theta energy: -180.749 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1867.807601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.807601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.758283 (E_RNA) where: Base-Base interactions energy: -1280.560 where: short stacking energy: -547.141 Base-Backbone interact. energy: -1.485 local terms energy: -587.713075 where: bonds (distance) C4'-P energy: -102.203 bonds (distance) P-C4' energy: -123.104 flat angles C4'-P-C4' energy: -115.439 flat angles P-C4'-P energy: -84.407 tors. eta vs tors. theta energy: -162.560 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1771.225567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.225567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.931266 (E_RNA) where: Base-Base interactions energy: -1228.849 where: short stacking energy: -508.139 Base-Backbone interact. energy: 1.358 local terms energy: -548.439921 where: bonds (distance) C4'-P energy: -95.180 bonds (distance) P-C4' energy: -110.551 flat angles C4'-P-C4' energy: -125.467 flat angles P-C4'-P energy: -78.788 tors. eta vs tors. theta energy: -138.453 Dist. restrs. and SS energy: 4.706 (S_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: 433 Temperature: 1.300000 Total energy: -1729.118659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.118659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.491297 (E_RNA) where: Base-Base interactions energy: -1228.193 where: short stacking energy: -485.651 Base-Backbone interact. energy: -2.700 local terms energy: -500.597669 where: bonds (distance) C4'-P energy: -112.325 bonds (distance) P-C4' energy: -110.852 flat angles C4'-P-C4' energy: -103.344 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -129.732 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1631.632609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.632609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.273322 (E_RNA) where: Base-Base interactions energy: -1140.714 where: short stacking energy: -483.268 Base-Backbone interact. energy: 5.900 local terms energy: -507.458798 where: bonds (distance) C4'-P energy: -92.151 bonds (distance) P-C4' energy: -100.650 flat angles C4'-P-C4' energy: -108.651 flat angles P-C4'-P energy: -74.206 tors. eta vs tors. theta energy: -131.801 Dist. restrs. and SS energy: 10.641 (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: 434 Temperature: 0.900000 Total energy: -2327.730378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.730378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.018592 (E_RNA) where: Base-Base interactions energy: -1626.039 where: short stacking energy: -673.070 Base-Backbone interact. energy: -5.381 local terms energy: -697.597756 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -131.325 flat angles C4'-P-C4' energy: -139.951 flat angles P-C4'-P energy: -112.426 tors. eta vs tors. theta energy: -204.114 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2222.354661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.354661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.619195 (E_RNA) where: Base-Base interactions energy: -1533.574 where: short stacking energy: -653.829 Base-Backbone interact. energy: -4.259 local terms energy: -686.785602 where: bonds (distance) C4'-P energy: -132.764 bonds (distance) P-C4' energy: -129.728 flat angles C4'-P-C4' energy: -146.247 flat angles P-C4'-P energy: -81.187 tors. eta vs tors. theta energy: -196.860 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: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2200.620716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.620716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.182156 (E_RNA) where: Base-Base interactions energy: -1531.010 where: short stacking energy: -640.509 Base-Backbone interact. energy: -2.830 local terms energy: -668.342480 where: bonds (distance) C4'-P energy: -106.674 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -143.209 flat angles P-C4'-P energy: -97.394 tors. eta vs tors. theta energy: -200.287 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2093.826992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.826992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.840569 (E_RNA) where: Base-Base interactions energy: -1442.459 where: short stacking energy: -608.492 Base-Backbone interact. energy: 1.836 local terms energy: -655.216758 where: bonds (distance) C4'-P energy: -132.469 bonds (distance) P-C4' energy: -114.615 flat angles C4'-P-C4' energy: -128.841 flat angles P-C4'-P energy: -97.315 tors. eta vs tors. theta energy: -181.976 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: 434 Temperature: 1.100000 Total energy: -2003.169730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.169730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.201807 (E_RNA) where: Base-Base interactions energy: -1369.589 where: short stacking energy: -575.425 Base-Backbone interact. energy: -2.601 local terms energy: -634.012400 where: bonds (distance) C4'-P energy: -115.369 bonds (distance) P-C4' energy: -116.934 flat angles C4'-P-C4' energy: -136.121 flat angles P-C4'-P energy: -97.588 tors. eta vs tors. theta energy: -168.000 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1945.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.592834 (E_RNA) where: Base-Base interactions energy: -1347.597 where: short stacking energy: -573.677 Base-Backbone interact. energy: -0.335 local terms energy: -600.660774 where: bonds (distance) C4'-P energy: -104.152 bonds (distance) P-C4' energy: -119.723 flat angles C4'-P-C4' energy: -120.300 flat angles P-C4'-P energy: -85.777 tors. eta vs tors. theta energy: -170.709 Dist. restrs. and SS energy: 2.955 (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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1903.280687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.280687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.995444 (E_RNA) where: Base-Base interactions energy: -1338.715 where: short stacking energy: -568.434 Base-Backbone interact. energy: -1.447 local terms energy: -565.833580 where: bonds (distance) C4'-P energy: -115.467 bonds (distance) P-C4' energy: -100.986 flat angles C4'-P-C4' energy: -110.091 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -162.007 Dist. restrs. and SS energy: 2.715 (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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1755.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.813536 (E_RNA) where: Base-Base interactions energy: -1197.391 where: short stacking energy: -501.376 Base-Backbone interact. energy: -3.179 local terms energy: -557.243175 where: bonds (distance) C4'-P energy: -96.398 bonds (distance) P-C4' energy: -109.878 flat angles C4'-P-C4' energy: -123.120 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -156.821 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1681.860066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.860066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.288755 (E_RNA) where: Base-Base interactions energy: -1158.634 where: short stacking energy: -485.875 Base-Backbone interact. energy: 7.528 local terms energy: -538.182557 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -112.047 flat angles C4'-P-C4' energy: -111.318 flat angles P-C4'-P energy: -84.895 tors. eta vs tors. theta energy: -133.618 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1651.121906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.121906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.675674 (E_RNA) where: Base-Base interactions energy: -1152.534 where: short stacking energy: -466.779 Base-Backbone interact. energy: -0.534 local terms energy: -500.607823 where: bonds (distance) C4'-P energy: -95.031 bonds (distance) P-C4' energy: -82.675 flat angles C4'-P-C4' energy: -115.048 flat angles P-C4'-P energy: -89.490 tors. eta vs tors. theta energy: -118.363 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2302.356009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.356009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.878692 (E_RNA) where: Base-Base interactions energy: -1645.086 where: short stacking energy: -680.684 Base-Backbone interact. energy: -0.982 local terms energy: -657.811553 where: bonds (distance) C4'-P energy: -115.663 bonds (distance) P-C4' energy: -113.640 flat angles C4'-P-C4' energy: -146.268 flat angles P-C4'-P energy: -83.587 tors. eta vs tors. theta energy: -198.654 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2199.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.981026 (E_RNA) where: Base-Base interactions energy: -1553.407 where: short stacking energy: -640.412 Base-Backbone interact. energy: 3.740 local terms energy: -652.313056 where: bonds (distance) C4'-P energy: -132.308 bonds (distance) P-C4' energy: -107.924 flat angles C4'-P-C4' energy: -136.482 flat angles P-C4'-P energy: -94.385 tors. eta vs tors. theta energy: -181.213 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2181.553518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.553518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.517954 (E_RNA) where: Base-Base interactions energy: -1498.451 where: short stacking energy: -661.073 Base-Backbone interact. energy: -2.093 local terms energy: -681.973739 where: bonds (distance) C4'-P energy: -114.248 bonds (distance) P-C4' energy: -126.920 flat angles C4'-P-C4' energy: -145.241 flat angles P-C4'-P energy: -102.234 tors. eta vs tors. theta energy: -193.330 Dist. restrs. and SS energy: 0.964 (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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2079.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.232803 (E_RNA) where: Base-Base interactions energy: -1420.878 where: short stacking energy: -596.792 Base-Backbone interact. energy: -1.225 local terms energy: -659.129728 where: bonds (distance) C4'-P energy: -121.464 bonds (distance) P-C4' energy: -123.167 flat angles C4'-P-C4' energy: -136.533 flat angles P-C4'-P energy: -87.414 tors. eta vs tors. theta energy: -190.551 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: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2006.495191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.495191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.439004 (E_RNA) where: Base-Base interactions energy: -1387.562 where: short stacking energy: -594.903 Base-Backbone interact. energy: -2.712 local terms energy: -618.164548 where: bonds (distance) C4'-P energy: -103.967 bonds (distance) P-C4' energy: -119.538 flat angles C4'-P-C4' energy: -125.603 flat angles P-C4'-P energy: -103.736 tors. eta vs tors. theta energy: -165.322 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1937.992849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.992849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.630357 (E_RNA) where: Base-Base interactions energy: -1365.973 where: short stacking energy: -581.079 Base-Backbone interact. energy: 2.606 local terms energy: -576.263420 where: bonds (distance) C4'-P energy: -113.809 bonds (distance) P-C4' energy: -92.306 flat angles C4'-P-C4' energy: -123.230 flat angles P-C4'-P energy: -87.201 tors. eta vs tors. theta energy: -159.717 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1879.774355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.552221 (E_RNA) where: Base-Base interactions energy: -1334.464 where: short stacking energy: -554.480 Base-Backbone interact. energy: -1.623 local terms energy: -546.465606 where: bonds (distance) C4'-P energy: -92.608 bonds (distance) P-C4' energy: -100.833 flat angles C4'-P-C4' energy: -110.548 flat angles P-C4'-P energy: -81.897 tors. eta vs tors. theta energy: -160.579 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1781.945455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.945455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.007973 (E_RNA) where: Base-Base interactions energy: -1237.925 where: short stacking energy: -499.521 Base-Backbone interact. energy: -1.881 local terms energy: -545.202392 where: bonds (distance) C4'-P energy: -104.598 bonds (distance) P-C4' energy: -82.964 flat angles C4'-P-C4' energy: -125.063 flat angles P-C4'-P energy: -86.632 tors. eta vs tors. theta energy: -145.945 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1683.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.637503 (E_RNA) where: Base-Base interactions energy: -1182.553 where: short stacking energy: -473.214 Base-Backbone interact. energy: -0.496 local terms energy: -506.588554 where: bonds (distance) C4'-P energy: -104.803 bonds (distance) P-C4' energy: -104.928 flat angles C4'-P-C4' energy: -115.706 flat angles P-C4'-P energy: -57.605 tors. eta vs tors. theta energy: -123.546 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: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1595.662588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.662588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.879467 (E_RNA) where: Base-Base interactions energy: -1111.438 where: short stacking energy: -437.752 Base-Backbone interact. energy: 1.121 local terms energy: -488.562747 where: bonds (distance) C4'-P energy: -93.840 bonds (distance) P-C4' energy: -93.966 flat angles C4'-P-C4' energy: -105.385 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -130.464 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2339.905644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.905644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.478521 (E_RNA) where: Base-Base interactions energy: -1629.093 where: short stacking energy: -686.853 Base-Backbone interact. energy: -0.628 local terms energy: -710.757843 where: bonds (distance) C4'-P energy: -135.407 bonds (distance) P-C4' energy: -118.726 flat angles C4'-P-C4' energy: -148.413 flat angles P-C4'-P energy: -107.291 tors. eta vs tors. theta energy: -200.921 Dist. restrs. and SS energy: 0.573 (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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2217.983146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.983146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.963047 (E_RNA) where: Base-Base interactions energy: -1530.978 where: short stacking energy: -648.357 Base-Backbone interact. energy: -1.161 local terms energy: -687.823606 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -126.115 flat angles C4'-P-C4' energy: -137.128 flat angles P-C4'-P energy: -99.472 tors. eta vs tors. theta energy: -197.625 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2192.888659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.888659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.382507 (E_RNA) where: Base-Base interactions energy: -1530.511 where: short stacking energy: -625.060 Base-Backbone interact. energy: -2.795 local terms energy: -661.075820 where: bonds (distance) C4'-P energy: -120.892 bonds (distance) P-C4' energy: -122.871 flat angles C4'-P-C4' energy: -136.222 flat angles P-C4'-P energy: -87.243 tors. eta vs tors. theta energy: -193.849 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2089.945312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.945312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.127391 (E_RNA) where: Base-Base interactions energy: -1453.204 where: short stacking energy: -610.589 Base-Backbone interact. energy: -0.950 local terms energy: -637.973317 where: bonds (distance) C4'-P energy: -112.016 bonds (distance) P-C4' energy: -129.247 flat angles C4'-P-C4' energy: -136.062 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -182.427 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: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2005.493231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.493231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.919824 (E_RNA) where: Base-Base interactions energy: -1362.087 where: short stacking energy: -601.718 Base-Backbone interact. energy: -1.489 local terms energy: -645.342884 where: bonds (distance) C4'-P energy: -127.857 bonds (distance) P-C4' energy: -105.487 flat angles C4'-P-C4' energy: -142.642 flat angles P-C4'-P energy: -85.327 tors. eta vs tors. theta energy: -184.030 Dist. restrs. and SS energy: 3.427 (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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1911.307168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.307168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.744472 (E_RNA) where: Base-Base interactions energy: -1311.010 where: short stacking energy: -569.263 Base-Backbone interact. energy: -1.695 local terms energy: -601.039546 where: bonds (distance) C4'-P energy: -114.393 bonds (distance) P-C4' energy: -103.937 flat angles C4'-P-C4' energy: -127.256 flat angles P-C4'-P energy: -84.892 tors. eta vs tors. theta energy: -170.562 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1915.594849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.594849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.831143 (E_RNA) where: Base-Base interactions energy: -1316.640 where: short stacking energy: -569.598 Base-Backbone interact. energy: -1.165 local terms energy: -600.026393 where: bonds (distance) C4'-P energy: -110.034 bonds (distance) P-C4' energy: -103.256 flat angles C4'-P-C4' energy: -136.868 flat angles P-C4'-P energy: -83.017 tors. eta vs tors. theta energy: -166.852 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1773.662444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.662444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.302059 (E_RNA) where: Base-Base interactions energy: -1239.508 where: short stacking energy: -513.586 Base-Backbone interact. energy: -3.913 local terms energy: -533.880878 where: bonds (distance) C4'-P energy: -99.958 bonds (distance) P-C4' energy: -103.409 flat angles C4'-P-C4' energy: -118.562 flat angles P-C4'-P energy: -72.185 tors. eta vs tors. theta energy: -139.766 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1669.235407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.049294 (E_RNA) where: Base-Base interactions energy: -1153.812 where: short stacking energy: -460.301 Base-Backbone interact. energy: 10.168 local terms energy: -532.404961 where: bonds (distance) C4'-P energy: -113.232 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -117.478 flat angles P-C4'-P energy: -75.992 tors. eta vs tors. theta energy: -129.886 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1711.841443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.841443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.337026 (E_RNA) where: Base-Base interactions energy: -1172.056 where: short stacking energy: -502.206 Base-Backbone interact. energy: -2.872 local terms energy: -540.409129 where: bonds (distance) C4'-P energy: -91.522 bonds (distance) P-C4' energy: -107.535 flat angles C4'-P-C4' energy: -113.170 flat angles P-C4'-P energy: -82.207 tors. eta vs tors. theta energy: -145.976 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2322.569084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.569084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.718549 (E_RNA) where: Base-Base interactions energy: -1634.172 where: short stacking energy: -673.823 Base-Backbone interact. energy: -4.614 local terms energy: -685.933004 where: bonds (distance) C4'-P energy: -129.890 bonds (distance) P-C4' energy: -118.958 flat angles C4'-P-C4' energy: -139.212 flat angles P-C4'-P energy: -97.169 tors. eta vs tors. theta energy: -200.704 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2203.457199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.457199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.782208 (E_RNA) where: Base-Base interactions energy: -1515.249 where: short stacking energy: -638.498 Base-Backbone interact. energy: -2.430 local terms energy: -687.103093 where: bonds (distance) C4'-P energy: -117.430 bonds (distance) P-C4' energy: -119.257 flat angles C4'-P-C4' energy: -146.929 flat angles P-C4'-P energy: -99.360 tors. eta vs tors. theta energy: -204.128 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2168.784618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.176855 (E_RNA) where: Base-Base interactions energy: -1493.035 where: short stacking energy: -662.646 Base-Backbone interact. energy: -0.239 local terms energy: -677.903126 where: bonds (distance) C4'-P energy: -115.660 bonds (distance) P-C4' energy: -130.800 flat angles C4'-P-C4' energy: -138.464 flat angles P-C4'-P energy: -101.169 tors. eta vs tors. theta energy: -191.811 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2118.284460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.284460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.577652 (E_RNA) where: Base-Base interactions energy: -1440.369 where: short stacking energy: -630.649 Base-Backbone interact. energy: -3.227 local terms energy: -677.980926 where: bonds (distance) C4'-P energy: -116.826 bonds (distance) P-C4' energy: -134.649 flat angles C4'-P-C4' energy: -135.365 flat angles P-C4'-P energy: -96.523 tors. eta vs tors. theta energy: -194.617 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1990.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.886838 (E_RNA) where: Base-Base interactions energy: -1381.292 where: short stacking energy: -580.160 Base-Backbone interact. energy: -0.300 local terms energy: -611.295254 where: bonds (distance) C4'-P energy: -103.314 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -140.826 flat angles P-C4'-P energy: -94.359 tors. eta vs tors. theta energy: -166.019 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: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1951.279412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.279412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.881180 (E_RNA) where: Base-Base interactions energy: -1347.691 where: short stacking energy: -572.860 Base-Backbone interact. energy: 1.004 local terms energy: -607.194517 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -110.482 flat angles C4'-P-C4' energy: -127.532 flat angles P-C4'-P energy: -83.093 tors. eta vs tors. theta energy: -168.335 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1859.399000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.632341 (E_RNA) where: Base-Base interactions energy: -1297.389 where: short stacking energy: -536.414 Base-Backbone interact. energy: 2.685 local terms energy: -566.928360 where: bonds (distance) C4'-P energy: -111.290 bonds (distance) P-C4' energy: -104.054 flat angles C4'-P-C4' energy: -117.423 flat angles P-C4'-P energy: -86.907 tors. eta vs tors. theta energy: -147.254 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: 437 Temperature: 1.250000 Total energy: -1785.092938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.092938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.437505 (E_RNA) where: Base-Base interactions energy: -1238.849 where: short stacking energy: -515.156 Base-Backbone interact. energy: -2.435 local terms energy: -546.153240 where: bonds (distance) C4'-P energy: -117.695 bonds (distance) P-C4' energy: -86.369 flat angles C4'-P-C4' energy: -125.301 flat angles P-C4'-P energy: -72.903 tors. eta vs tors. theta energy: -143.885 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1689.444718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.444718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.720178 (E_RNA) where: Base-Base interactions energy: -1168.580 where: short stacking energy: -477.984 Base-Backbone interact. energy: -1.276 local terms energy: -527.863885 where: bonds (distance) C4'-P energy: -96.768 bonds (distance) P-C4' energy: -108.048 flat angles C4'-P-C4' energy: -114.021 flat angles P-C4'-P energy: -72.686 tors. eta vs tors. theta energy: -136.341 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1645.162868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.162868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.749185 (E_RNA) where: Base-Base interactions energy: -1152.053 where: short stacking energy: -491.626 Base-Backbone interact. energy: -3.107 local terms energy: -492.589563 where: bonds (distance) C4'-P energy: -83.983 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -125.271 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -132.355 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2311.942419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.942419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.621512 (E_RNA) where: Base-Base interactions energy: -1611.268 where: short stacking energy: -668.904 Base-Backbone interact. energy: -3.825 local terms energy: -698.529316 where: bonds (distance) C4'-P energy: -122.391 bonds (distance) P-C4' energy: -120.737 flat angles C4'-P-C4' energy: -155.391 flat angles P-C4'-P energy: -105.327 tors. eta vs tors. theta energy: -194.682 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2239.868826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.868826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.647258 (E_RNA) where: Base-Base interactions energy: -1559.638 where: short stacking energy: -641.101 Base-Backbone interact. energy: -0.190 local terms energy: -680.819260 where: bonds (distance) C4'-P energy: -117.561 bonds (distance) P-C4' energy: -118.543 flat angles C4'-P-C4' energy: -145.989 flat angles P-C4'-P energy: -99.348 tors. eta vs tors. theta energy: -199.379 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2155.426603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.426603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.167841 (E_RNA) where: Base-Base interactions energy: -1497.906 where: short stacking energy: -646.011 Base-Backbone interact. energy: -1.244 local terms energy: -658.017991 where: bonds (distance) C4'-P energy: -123.525 bonds (distance) P-C4' energy: -118.881 flat angles C4'-P-C4' energy: -132.407 flat angles P-C4'-P energy: -89.617 tors. eta vs tors. theta energy: -193.587 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: 438 Temperature: 1.050000 Total energy: -2090.666978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.666978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.924682 (E_RNA) where: Base-Base interactions energy: -1454.289 where: short stacking energy: -601.017 Base-Backbone interact. energy: -1.982 local terms energy: -635.653507 where: bonds (distance) C4'-P energy: -105.313 bonds (distance) P-C4' energy: -120.981 flat angles C4'-P-C4' energy: -131.693 flat angles P-C4'-P energy: -102.298 tors. eta vs tors. theta energy: -175.369 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2035.127712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.127712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.738003 (E_RNA) where: Base-Base interactions energy: -1411.258 where: short stacking energy: -597.938 Base-Backbone interact. energy: 1.697 local terms energy: -627.176801 where: bonds (distance) C4'-P energy: -105.451 bonds (distance) P-C4' energy: -109.645 flat angles C4'-P-C4' energy: -138.603 flat angles P-C4'-P energy: -92.206 tors. eta vs tors. theta energy: -181.271 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1976.197514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.197514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.221588 (E_RNA) where: Base-Base interactions energy: -1375.086 where: short stacking energy: -590.465 Base-Backbone interact. energy: -5.266 local terms energy: -597.869530 where: bonds (distance) C4'-P energy: -111.014 bonds (distance) P-C4' energy: -99.570 flat angles C4'-P-C4' energy: -140.505 flat angles P-C4'-P energy: -78.261 tors. eta vs tors. theta energy: -168.519 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1786.759972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.759972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.660254 (E_RNA) where: Base-Base interactions energy: -1262.423 where: short stacking energy: -515.695 Base-Backbone interact. energy: -0.451 local terms energy: -524.785813 where: bonds (distance) C4'-P energy: -87.903 bonds (distance) P-C4' energy: -99.583 flat angles C4'-P-C4' energy: -131.091 flat angles P-C4'-P energy: -60.519 tors. eta vs tors. theta energy: -145.691 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1793.470412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.470412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.725393 (E_RNA) where: Base-Base interactions energy: -1244.125 where: short stacking energy: -520.077 Base-Backbone interact. energy: 2.700 local terms energy: -554.300870 where: bonds (distance) C4'-P energy: -101.716 bonds (distance) P-C4' energy: -103.304 flat angles C4'-P-C4' energy: -122.718 flat angles P-C4'-P energy: -86.897 tors. eta vs tors. theta energy: -139.666 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1651.583360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.583360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.348608 (E_RNA) where: Base-Base interactions energy: -1140.380 where: short stacking energy: -461.529 Base-Backbone interact. energy: -3.075 local terms energy: -510.893099 where: bonds (distance) C4'-P energy: -86.061 bonds (distance) P-C4' energy: -93.441 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -129.488 Dist. restrs. and SS energy: 2.765 (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: 438 Temperature: 1.350000 Total energy: -1616.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.781083 (E_RNA) where: Base-Base interactions energy: -1141.397 where: short stacking energy: -452.626 Base-Backbone interact. energy: -1.421 local terms energy: -477.963687 where: bonds (distance) C4'-P energy: -92.677 bonds (distance) P-C4' energy: -78.673 flat angles C4'-P-C4' energy: -117.417 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -128.693 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2330.167667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.167667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.073425 (E_RNA) where: Base-Base interactions energy: -1605.621 where: short stacking energy: -673.785 Base-Backbone interact. energy: -3.961 local terms energy: -723.491862 where: bonds (distance) C4'-P energy: -114.688 bonds (distance) P-C4' energy: -138.419 flat angles C4'-P-C4' energy: -155.998 flat angles P-C4'-P energy: -107.441 tors. eta vs tors. theta energy: -206.945 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2240.579999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.579999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.955215 (E_RNA) where: Base-Base interactions energy: -1544.068 where: short stacking energy: -649.622 Base-Backbone interact. energy: -3.807 local terms energy: -694.080527 where: bonds (distance) C4'-P energy: -124.070 bonds (distance) P-C4' energy: -125.112 flat angles C4'-P-C4' energy: -150.811 flat angles P-C4'-P energy: -93.778 tors. eta vs tors. theta energy: -200.310 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2169.874071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.874071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.046623 (E_RNA) where: Base-Base interactions energy: -1497.634 where: short stacking energy: -627.255 Base-Backbone interact. energy: -2.048 local terms energy: -672.364785 where: bonds (distance) C4'-P energy: -118.057 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -149.756 flat angles P-C4'-P energy: -89.931 tors. eta vs tors. theta energy: -188.323 Dist. restrs. and SS energy: 2.173 (S_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: 439 Temperature: 1.050000 Total energy: -2058.074529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.074529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.185232 (E_RNA) where: Base-Base interactions energy: -1453.061 where: short stacking energy: -598.528 Base-Backbone interact. energy: -2.340 local terms energy: -605.784255 where: bonds (distance) C4'-P energy: -104.421 bonds (distance) P-C4' energy: -126.201 flat angles C4'-P-C4' energy: -110.034 flat angles P-C4'-P energy: -82.894 tors. eta vs tors. theta energy: -182.234 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2037.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.196227 (E_RNA) where: Base-Base interactions energy: -1426.258 where: short stacking energy: -617.189 Base-Backbone interact. energy: -2.947 local terms energy: -610.990708 where: bonds (distance) C4'-P energy: -94.220 bonds (distance) P-C4' energy: -109.758 flat angles C4'-P-C4' energy: -133.889 flat angles P-C4'-P energy: -84.961 tors. eta vs tors. theta energy: -188.162 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1964.597970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.597970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.946449 (E_RNA) where: Base-Base interactions energy: -1351.743 where: short stacking energy: -577.272 Base-Backbone interact. energy: -2.126 local terms energy: -613.077820 where: bonds (distance) C4'-P energy: -107.173 bonds (distance) P-C4' energy: -101.792 flat angles C4'-P-C4' energy: -130.648 flat angles P-C4'-P energy: -89.645 tors. eta vs tors. theta energy: -183.821 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1756.531826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.531826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.973491 (E_RNA) where: Base-Base interactions energy: -1239.871 where: short stacking energy: -503.793 Base-Backbone interact. energy: -3.123 local terms energy: -515.979568 where: bonds (distance) C4'-P energy: -111.069 bonds (distance) P-C4' energy: -91.318 flat angles C4'-P-C4' energy: -112.095 flat angles P-C4'-P energy: -64.672 tors. eta vs tors. theta energy: -136.824 Dist. restrs. and SS energy: 2.442 (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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1729.436132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.436132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.004204 (E_RNA) where: Base-Base interactions energy: -1206.549 where: short stacking energy: -491.780 Base-Backbone interact. energy: -3.041 local terms energy: -522.414060 where: bonds (distance) C4'-P energy: -96.156 bonds (distance) P-C4' energy: -98.381 flat angles C4'-P-C4' energy: -124.348 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -126.638 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1716.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.692292 (E_RNA) where: Base-Base interactions energy: -1209.200 where: short stacking energy: -516.049 Base-Backbone interact. energy: -1.363 local terms energy: -509.128725 where: bonds (distance) C4'-P energy: -102.372 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -118.995 flat angles P-C4'-P energy: -64.870 tors. eta vs tors. theta energy: -145.409 Dist. restrs. and SS energy: 3.451 (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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1640.582099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.582099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.228076 (E_RNA) where: Base-Base interactions energy: -1129.446 where: short stacking energy: -478.076 Base-Backbone interact. energy: -3.028 local terms energy: -513.754818 where: bonds (distance) C4'-P energy: -84.167 bonds (distance) P-C4' energy: -108.715 flat angles C4'-P-C4' energy: -121.649 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -143.204 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2326.694944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.694944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.700077 (E_RNA) where: Base-Base interactions energy: -1614.596 where: short stacking energy: -680.434 Base-Backbone interact. energy: -2.762 local terms energy: -711.341689 where: bonds (distance) C4'-P energy: -122.782 bonds (distance) P-C4' energy: -135.553 flat angles C4'-P-C4' energy: -150.753 flat angles P-C4'-P energy: -97.053 tors. eta vs tors. theta energy: -205.200 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2253.697359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.697359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.583458 (E_RNA) where: Base-Base interactions energy: -1569.957 where: short stacking energy: -668.846 Base-Backbone interact. energy: -1.560 local terms energy: -684.065820 where: bonds (distance) C4'-P energy: -123.685 bonds (distance) P-C4' energy: -125.532 flat angles C4'-P-C4' energy: -140.554 flat angles P-C4'-P energy: -95.308 tors. eta vs tors. theta energy: -198.987 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2109.702196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.702196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.674180 (E_RNA) where: Base-Base interactions energy: -1456.449 where: short stacking energy: -614.218 Base-Backbone interact. energy: -0.544 local terms energy: -653.681173 where: bonds (distance) C4'-P energy: -115.891 bonds (distance) P-C4' energy: -118.205 flat angles C4'-P-C4' energy: -143.068 flat angles P-C4'-P energy: -95.033 tors. eta vs tors. theta energy: -181.484 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2098.473657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.473657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.178995 (E_RNA) where: Base-Base interactions energy: -1449.478 where: short stacking energy: -603.679 Base-Backbone interact. energy: -4.333 local terms energy: -647.368128 where: bonds (distance) C4'-P energy: -121.401 bonds (distance) P-C4' energy: -101.969 flat angles C4'-P-C4' energy: -144.002 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -186.644 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2024.410004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.410004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.575551 (E_RNA) where: Base-Base interactions energy: -1407.382 where: short stacking energy: -583.166 Base-Backbone interact. energy: -2.400 local terms energy: -615.793110 where: bonds (distance) C4'-P energy: -113.723 bonds (distance) P-C4' energy: -108.571 flat angles C4'-P-C4' energy: -133.807 flat angles P-C4'-P energy: -87.239 tors. eta vs tors. theta energy: -172.453 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1946.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.397279 (E_RNA) where: Base-Base interactions energy: -1311.400 where: short stacking energy: -577.152 Base-Backbone interact. energy: -3.490 local terms energy: -633.507395 where: bonds (distance) C4'-P energy: -118.137 bonds (distance) P-C4' energy: -123.077 flat angles C4'-P-C4' energy: -110.257 flat angles P-C4'-P energy: -94.017 tors. eta vs tors. theta energy: -188.020 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1835.540490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.221581 (E_RNA) where: Base-Base interactions energy: -1300.008 where: short stacking energy: -533.429 Base-Backbone interact. energy: -1.974 local terms energy: -535.239469 where: bonds (distance) C4'-P energy: -90.091 bonds (distance) P-C4' energy: -88.631 flat angles C4'-P-C4' energy: -120.636 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -163.227 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1751.896890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.896890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.336755 (E_RNA) where: Base-Base interactions energy: -1236.883 where: short stacking energy: -519.306 Base-Backbone interact. energy: -1.282 local terms energy: -516.171795 where: bonds (distance) C4'-P energy: -103.973 bonds (distance) P-C4' energy: -101.765 flat angles C4'-P-C4' energy: -102.893 flat angles P-C4'-P energy: -73.353 tors. eta vs tors. theta energy: -134.187 Dist. restrs. and SS energy: 2.440 (S_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: 440 Temperature: 1.300000 Total energy: -1625.836111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.836111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.836882 (E_RNA) where: Base-Base interactions energy: -1120.613 where: short stacking energy: -469.402 Base-Backbone interact. energy: -3.402 local terms energy: -508.821931 where: bonds (distance) C4'-P energy: -95.842 bonds (distance) P-C4' energy: -105.696 flat angles C4'-P-C4' energy: -103.542 flat angles P-C4'-P energy: -77.568 tors. eta vs tors. theta energy: -126.174 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1664.918274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.918274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.496674 (E_RNA) where: Base-Base interactions energy: -1136.424 where: short stacking energy: -486.126 Base-Backbone interact. energy: -0.815 local terms energy: -532.257608 where: bonds (distance) C4'-P energy: -104.840 bonds (distance) P-C4' energy: -108.297 flat angles C4'-P-C4' energy: -119.024 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -129.992 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: 441 Temperature: 0.900000 Total energy: -2331.933214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.933214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.725817 (E_RNA) where: Base-Base interactions energy: -1627.551 where: short stacking energy: -666.219 Base-Backbone interact. energy: -5.163 local terms energy: -701.011994 where: bonds (distance) C4'-P energy: -124.370 bonds (distance) P-C4' energy: -127.064 flat angles C4'-P-C4' energy: -139.525 flat angles P-C4'-P energy: -103.451 tors. eta vs tors. theta energy: -206.601 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2210.367970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.367970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.123880 (E_RNA) where: Base-Base interactions energy: -1522.739 where: short stacking energy: -637.981 Base-Backbone interact. energy: 0.859 local terms energy: -690.244454 where: bonds (distance) C4'-P energy: -119.025 bonds (distance) P-C4' energy: -138.278 flat angles C4'-P-C4' energy: -143.598 flat angles P-C4'-P energy: -98.355 tors. eta vs tors. theta energy: -190.988 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2141.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.464886 (E_RNA) where: Base-Base interactions energy: -1469.314 where: short stacking energy: -623.034 Base-Backbone interact. energy: -3.703 local terms energy: -670.447845 where: bonds (distance) C4'-P energy: -116.570 bonds (distance) P-C4' energy: -120.190 flat angles C4'-P-C4' energy: -145.165 flat angles P-C4'-P energy: -103.398 tors. eta vs tors. theta energy: -185.124 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2128.185646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.185646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.436160 (E_RNA) where: Base-Base interactions energy: -1469.442 where: short stacking energy: -616.246 Base-Backbone interact. energy: -0.736 local terms energy: -660.257928 where: bonds (distance) C4'-P energy: -113.166 bonds (distance) P-C4' energy: -123.806 flat angles C4'-P-C4' energy: -138.094 flat angles P-C4'-P energy: -99.340 tors. eta vs tors. theta energy: -185.851 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2046.792381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.792381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.634754 (E_RNA) where: Base-Base interactions energy: -1404.036 where: short stacking energy: -611.423 Base-Backbone interact. energy: -2.640 local terms energy: -642.959227 where: bonds (distance) C4'-P energy: -125.223 bonds (distance) P-C4' energy: -118.365 flat angles C4'-P-C4' energy: -137.175 flat angles P-C4'-P energy: -82.829 tors. eta vs tors. theta energy: -179.368 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1947.736983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.736983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.485595 (E_RNA) where: Base-Base interactions energy: -1379.567 where: short stacking energy: -579.367 Base-Backbone interact. energy: -2.130 local terms energy: -568.789146 where: bonds (distance) C4'-P energy: -101.294 bonds (distance) P-C4' energy: -101.558 flat angles C4'-P-C4' energy: -120.230 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -161.750 Dist. restrs. and SS energy: 2.749 (S_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: 441 Temperature: 1.200000 Total energy: -1771.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.970106 (E_RNA) where: Base-Base interactions energy: -1237.526 where: short stacking energy: -518.753 Base-Backbone interact. energy: -2.337 local terms energy: -534.107268 where: bonds (distance) C4'-P energy: -103.146 bonds (distance) P-C4' energy: -106.264 flat angles C4'-P-C4' energy: -120.860 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -130.166 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1746.119774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.119774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.416108 (E_RNA) where: Base-Base interactions energy: -1220.252 where: short stacking energy: -513.779 Base-Backbone interact. energy: 0.365 local terms energy: -529.529265 where: bonds (distance) C4'-P energy: -124.667 bonds (distance) P-C4' energy: -90.459 flat angles C4'-P-C4' energy: -108.268 flat angles P-C4'-P energy: -68.811 tors. eta vs tors. theta energy: -137.324 Dist. restrs. and SS energy: 3.296 (S_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: 441 Temperature: 1.300000 Total energy: -1649.930526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.930526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.429944 (E_RNA) where: Base-Base interactions energy: -1141.142 where: short stacking energy: -461.845 Base-Backbone interact. energy: -1.047 local terms energy: -511.240864 where: bonds (distance) C4'-P energy: -96.436 bonds (distance) P-C4' energy: -85.403 flat angles C4'-P-C4' energy: -119.000 flat angles P-C4'-P energy: -80.347 tors. eta vs tors. theta energy: -130.055 Dist. restrs. and SS energy: 3.499 (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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1674.302794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.302794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.079470 (E_RNA) where: Base-Base interactions energy: -1169.060 where: short stacking energy: -495.411 Base-Backbone interact. energy: -1.072 local terms energy: -508.947016 where: bonds (distance) C4'-P energy: -92.543 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -107.888 flat angles P-C4'-P energy: -89.733 tors. eta vs tors. theta energy: -135.585 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2275.666954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.666954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.033030 (E_RNA) where: Base-Base interactions energy: -1562.708 where: short stacking energy: -671.678 Base-Backbone interact. energy: -2.218 local terms energy: -712.106587 where: bonds (distance) C4'-P energy: -135.294 bonds (distance) P-C4' energy: -120.849 flat angles C4'-P-C4' energy: -145.368 flat angles P-C4'-P energy: -99.789 tors. eta vs tors. theta energy: -210.806 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2304.019366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.019366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.418305 (E_RNA) where: Base-Base interactions energy: -1600.367 where: short stacking energy: -661.230 Base-Backbone interact. energy: 1.364 local terms energy: -706.415007 where: bonds (distance) C4'-P energy: -120.741 bonds (distance) P-C4' energy: -133.840 flat angles C4'-P-C4' energy: -149.807 flat angles P-C4'-P energy: -97.031 tors. eta vs tors. theta energy: -204.997 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2132.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.064804 (E_RNA) where: Base-Base interactions energy: -1458.287 where: short stacking energy: -617.840 Base-Backbone interact. energy: -1.105 local terms energy: -673.671910 where: bonds (distance) C4'-P energy: -119.776 bonds (distance) P-C4' energy: -127.695 flat angles C4'-P-C4' energy: -145.320 flat angles P-C4'-P energy: -99.089 tors. eta vs tors. theta energy: -181.792 Dist. restrs. and SS energy: 0.724 (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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2103.740243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.740243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.626182 (E_RNA) where: Base-Base interactions energy: -1450.992 where: short stacking energy: -611.575 Base-Backbone interact. energy: -0.882 local terms energy: -653.751834 where: bonds (distance) C4'-P energy: -112.057 bonds (distance) P-C4' energy: -134.217 flat angles C4'-P-C4' energy: -132.968 flat angles P-C4'-P energy: -87.894 tors. eta vs tors. theta energy: -186.616 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2023.814282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.814282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.867568 (E_RNA) where: Base-Base interactions energy: -1390.647 where: short stacking energy: -584.318 Base-Backbone interact. energy: -3.163 local terms energy: -633.057782 where: bonds (distance) C4'-P energy: -122.264 bonds (distance) P-C4' energy: -111.689 flat angles C4'-P-C4' energy: -136.163 flat angles P-C4'-P energy: -79.898 tors. eta vs tors. theta energy: -183.045 Dist. restrs. and SS energy: 3.053 (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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1967.484395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.484395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.923477 (E_RNA) where: Base-Base interactions energy: -1386.877 where: short stacking energy: -587.814 Base-Backbone interact. energy: -2.506 local terms energy: -582.540394 where: bonds (distance) C4'-P energy: -110.815 bonds (distance) P-C4' energy: -88.850 flat angles C4'-P-C4' energy: -130.831 flat angles P-C4'-P energy: -89.561 tors. eta vs tors. theta energy: -162.483 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1853.498512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.498512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.321373 (E_RNA) where: Base-Base interactions energy: -1280.211 where: short stacking energy: -532.935 Base-Backbone interact. energy: -2.960 local terms energy: -573.150818 where: bonds (distance) C4'-P energy: -108.010 bonds (distance) P-C4' energy: -111.400 flat angles C4'-P-C4' energy: -121.331 flat angles P-C4'-P energy: -79.151 tors. eta vs tors. theta energy: -153.259 Dist. restrs. and SS energy: 2.823 (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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1724.475315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.475315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.580641 (E_RNA) where: Base-Base interactions energy: -1196.854 where: short stacking energy: -491.777 Base-Backbone interact. energy: -2.078 local terms energy: -527.648917 where: bonds (distance) C4'-P energy: -106.133 bonds (distance) P-C4' energy: -98.368 flat angles C4'-P-C4' energy: -109.248 flat angles P-C4'-P energy: -76.476 tors. eta vs tors. theta energy: -137.424 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1680.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.365433 (E_RNA) where: Base-Base interactions energy: -1176.026 where: short stacking energy: -476.640 Base-Backbone interact. energy: -0.887 local terms energy: -506.452640 where: bonds (distance) C4'-P energy: -97.228 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -115.734 flat angles P-C4'-P energy: -68.130 tors. eta vs tors. theta energy: -117.072 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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1622.933140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.933140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.664756 (E_RNA) where: Base-Base interactions energy: -1126.568 where: short stacking energy: -462.834 Base-Backbone interact. energy: -3.353 local terms energy: -497.744433 where: bonds (distance) C4'-P energy: -96.405 bonds (distance) P-C4' energy: -87.345 flat angles C4'-P-C4' energy: -122.796 flat angles P-C4'-P energy: -69.409 tors. eta vs tors. theta energy: -121.789 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2261.910873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.910873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.472450 (E_RNA) where: Base-Base interactions energy: -1559.212 where: short stacking energy: -685.325 Base-Backbone interact. energy: -2.833 local terms energy: -701.426675 where: bonds (distance) C4'-P energy: -122.926 bonds (distance) P-C4' energy: -126.110 flat angles C4'-P-C4' energy: -150.862 flat angles P-C4'-P energy: -101.962 tors. eta vs tors. theta energy: -199.566 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2298.012547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.012547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.087233 (E_RNA) where: Base-Base interactions energy: -1607.656 where: short stacking energy: -662.395 Base-Backbone interact. energy: -1.433 local terms energy: -689.998355 where: bonds (distance) C4'-P energy: -115.112 bonds (distance) P-C4' energy: -132.991 flat angles C4'-P-C4' energy: -140.382 flat angles P-C4'-P energy: -97.964 tors. eta vs tors. theta energy: -203.550 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2111.838338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.838338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.865642 (E_RNA) where: Base-Base interactions energy: -1446.493 where: short stacking energy: -606.755 Base-Backbone interact. energy: -2.535 local terms energy: -663.837320 where: bonds (distance) C4'-P energy: -119.525 bonds (distance) P-C4' energy: -125.861 flat angles C4'-P-C4' energy: -131.622 flat angles P-C4'-P energy: -98.794 tors. eta vs tors. theta energy: -188.035 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2083.160255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.160255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.767502 (E_RNA) where: Base-Base interactions energy: -1463.844 where: short stacking energy: -596.743 Base-Backbone interact. energy: -0.995 local terms energy: -619.929343 where: bonds (distance) C4'-P energy: -112.643 bonds (distance) P-C4' energy: -107.255 flat angles C4'-P-C4' energy: -127.763 flat angles P-C4'-P energy: -96.508 tors. eta vs tors. theta energy: -175.760 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2052.244092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.244092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.335755 (E_RNA) where: Base-Base interactions energy: -1388.981 where: short stacking energy: -592.320 Base-Backbone interact. energy: 0.353 local terms energy: -664.708391 where: bonds (distance) C4'-P energy: -121.175 bonds (distance) P-C4' energy: -127.822 flat angles C4'-P-C4' energy: -134.431 flat angles P-C4'-P energy: -88.052 tors. eta vs tors. theta energy: -193.229 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1937.045805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.045805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.285920 (E_RNA) where: Base-Base interactions energy: -1348.009 where: short stacking energy: -583.751 Base-Backbone interact. energy: -3.858 local terms energy: -587.418867 where: bonds (distance) C4'-P energy: -114.862 bonds (distance) P-C4' energy: -100.908 flat angles C4'-P-C4' energy: -115.957 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -171.219 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1809.636039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.636039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.722601 (E_RNA) where: Base-Base interactions energy: -1229.943 where: short stacking energy: -524.756 Base-Backbone interact. energy: -0.819 local terms energy: -583.959877 where: bonds (distance) C4'-P energy: -101.141 bonds (distance) P-C4' energy: -122.830 flat angles C4'-P-C4' energy: -125.878 flat angles P-C4'-P energy: -81.755 tors. eta vs tors. theta energy: -152.356 Dist. restrs. and SS energy: 5.087 (S_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: 443 Temperature: 1.250000 Total energy: -1768.957008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.957008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.179383 (E_RNA) where: Base-Base interactions energy: -1220.760 where: short stacking energy: -508.544 Base-Backbone interact. energy: -1.054 local terms energy: -549.365131 where: bonds (distance) C4'-P energy: -99.988 bonds (distance) P-C4' energy: -101.272 flat angles C4'-P-C4' energy: -121.447 flat angles P-C4'-P energy: -74.890 tors. eta vs tors. theta energy: -151.767 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1697.215799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.215799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.832719 (E_RNA) where: Base-Base interactions energy: -1167.747 where: short stacking energy: -484.550 Base-Backbone interact. energy: 0.048 local terms energy: -531.134248 where: bonds (distance) C4'-P energy: -96.792 bonds (distance) P-C4' energy: -109.578 flat angles C4'-P-C4' energy: -112.195 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -140.457 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1639.599042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.599042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.870291 (E_RNA) where: Base-Base interactions energy: -1151.921 where: short stacking energy: -447.984 Base-Backbone interact. energy: -1.848 local terms energy: -489.101565 where: bonds (distance) C4'-P energy: -97.195 bonds (distance) P-C4' energy: -98.048 flat angles C4'-P-C4' energy: -110.397 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -119.294 Dist. restrs. and SS energy: 3.271 (S_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: 444 Temperature: 0.900000 Total energy: -2271.334020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.334020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.757326 (E_RNA) where: Base-Base interactions energy: -1574.090 where: short stacking energy: -657.069 Base-Backbone interact. energy: -0.401 local terms energy: -698.266068 where: bonds (distance) C4'-P energy: -136.789 bonds (distance) P-C4' energy: -131.455 flat angles C4'-P-C4' energy: -136.239 flat angles P-C4'-P energy: -95.609 tors. eta vs tors. theta energy: -198.174 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2276.209200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.209200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.747581 (E_RNA) where: Base-Base interactions energy: -1596.350 where: short stacking energy: -653.854 Base-Backbone interact. energy: -3.128 local terms energy: -679.270034 where: bonds (distance) C4'-P energy: -113.293 bonds (distance) P-C4' energy: -124.815 flat angles C4'-P-C4' energy: -147.401 flat angles P-C4'-P energy: -104.890 tors. eta vs tors. theta energy: -188.871 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2122.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.440854 (E_RNA) where: Base-Base interactions energy: -1454.594 where: short stacking energy: -591.019 Base-Backbone interact. energy: -2.716 local terms energy: -667.130321 where: bonds (distance) C4'-P energy: -123.485 bonds (distance) P-C4' energy: -124.654 flat angles C4'-P-C4' energy: -145.296 flat angles P-C4'-P energy: -87.036 tors. eta vs tors. theta energy: -186.659 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2071.049907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.049907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.442176 (E_RNA) where: Base-Base interactions energy: -1431.599 where: short stacking energy: -609.188 Base-Backbone interact. energy: -2.585 local terms energy: -638.258119 where: bonds (distance) C4'-P energy: -105.407 bonds (distance) P-C4' energy: -122.011 flat angles C4'-P-C4' energy: -135.418 flat angles P-C4'-P energy: -90.066 tors. eta vs tors. theta energy: -185.357 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2102.341239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.341239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.726024 (E_RNA) where: Base-Base interactions energy: -1450.406 where: short stacking energy: -612.380 Base-Backbone interact. energy: 2.030 local terms energy: -656.349688 where: bonds (distance) C4'-P energy: -98.353 bonds (distance) P-C4' energy: -126.765 flat angles C4'-P-C4' energy: -138.890 flat angles P-C4'-P energy: -92.479 tors. eta vs tors. theta energy: -199.862 Dist. restrs. and SS energy: 2.385 (S_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: 444 Temperature: 1.150000 Total energy: -1940.962456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.962456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.524155 (E_RNA) where: Base-Base interactions energy: -1330.159 where: short stacking energy: -563.273 Base-Backbone interact. energy: -2.746 local terms energy: -610.619181 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -107.603 flat angles C4'-P-C4' energy: -131.319 flat angles P-C4'-P energy: -78.160 tors. eta vs tors. theta energy: -180.143 Dist. restrs. and SS energy: 2.562 (S_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: 444 Temperature: 1.200000 Total energy: -1805.044697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.044697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.797515 (E_RNA) where: Base-Base interactions energy: -1249.279 where: short stacking energy: -517.441 Base-Backbone interact. energy: -0.675 local terms energy: -557.843082 where: bonds (distance) C4'-P energy: -109.241 bonds (distance) P-C4' energy: -94.657 flat angles C4'-P-C4' energy: -122.974 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -147.256 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1767.404512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.404512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.114852 (E_RNA) where: Base-Base interactions energy: -1202.259 where: short stacking energy: -490.873 Base-Backbone interact. energy: -4.130 local terms energy: -566.725692 where: bonds (distance) C4'-P energy: -100.298 bonds (distance) P-C4' energy: -120.076 flat angles C4'-P-C4' energy: -125.901 flat angles P-C4'-P energy: -79.269 tors. eta vs tors. theta energy: -141.180 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1740.238755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.238755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.319519 (E_RNA) where: Base-Base interactions energy: -1196.410 where: short stacking energy: -505.665 Base-Backbone interact. energy: -0.149 local terms energy: -545.760160 where: bonds (distance) C4'-P energy: -95.884 bonds (distance) P-C4' energy: -104.423 flat angles C4'-P-C4' energy: -123.402 flat angles P-C4'-P energy: -81.692 tors. eta vs tors. theta energy: -140.360 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1647.252296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.252296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.701125 (E_RNA) where: Base-Base interactions energy: -1148.202 where: short stacking energy: -471.334 Base-Backbone interact. energy: -0.292 local terms energy: -503.206616 where: bonds (distance) C4'-P energy: -107.687 bonds (distance) P-C4' energy: -98.409 flat angles C4'-P-C4' energy: -89.833 flat angles P-C4'-P energy: -77.841 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: 4.449 (S_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: 445 Temperature: 0.900000 Total energy: -2284.459278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.459278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.758267 (E_RNA) where: Base-Base interactions energy: -1587.936 where: short stacking energy: -672.978 Base-Backbone interact. energy: -1.476 local terms energy: -696.345602 where: bonds (distance) C4'-P energy: -135.557 bonds (distance) P-C4' energy: -132.569 flat angles C4'-P-C4' energy: -137.924 flat angles P-C4'-P energy: -91.537 tors. eta vs tors. theta energy: -198.759 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2272.361678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.361678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.694053 (E_RNA) where: Base-Base interactions energy: -1597.201 where: short stacking energy: -664.279 Base-Backbone interact. energy: -4.546 local terms energy: -671.947759 where: bonds (distance) C4'-P energy: -111.299 bonds (distance) P-C4' energy: -114.995 flat angles C4'-P-C4' energy: -146.774 flat angles P-C4'-P energy: -96.007 tors. eta vs tors. theta energy: -202.873 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2176.531413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.531413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.003338 (E_RNA) where: Base-Base interactions energy: -1515.111 where: short stacking energy: -634.712 Base-Backbone interact. energy: -5.619 local terms energy: -657.273674 where: bonds (distance) C4'-P energy: -114.844 bonds (distance) P-C4' energy: -125.673 flat angles C4'-P-C4' energy: -124.876 flat angles P-C4'-P energy: -94.548 tors. eta vs tors. theta energy: -197.333 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2094.520473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.520473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.501008 (E_RNA) where: Base-Base interactions energy: -1420.059 where: short stacking energy: -587.087 Base-Backbone interact. energy: -1.244 local terms energy: -674.198891 where: bonds (distance) C4'-P energy: -127.707 bonds (distance) P-C4' energy: -128.248 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -88.720 tors. eta vs tors. theta energy: -186.187 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2015.931923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.931923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.702781 (E_RNA) where: Base-Base interactions energy: -1386.892 where: short stacking energy: -597.414 Base-Backbone interact. energy: -1.776 local terms energy: -629.035239 where: bonds (distance) C4'-P energy: -121.065 bonds (distance) P-C4' energy: -108.706 flat angles C4'-P-C4' energy: -140.098 flat angles P-C4'-P energy: -77.284 tors. eta vs tors. theta energy: -181.882 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1922.587342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.587342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.335653 (E_RNA) where: Base-Base interactions energy: -1347.247 where: short stacking energy: -553.200 Base-Backbone interact. energy: -2.614 local terms energy: -574.474250 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -95.634 flat angles C4'-P-C4' energy: -123.590 flat angles P-C4'-P energy: -92.668 tors. eta vs tors. theta energy: -149.116 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1787.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.188734 (E_RNA) where: Base-Base interactions energy: -1213.427 where: short stacking energy: -523.054 Base-Backbone interact. energy: -0.044 local terms energy: -576.717857 where: bonds (distance) C4'-P energy: -97.851 bonds (distance) P-C4' energy: -119.871 flat angles C4'-P-C4' energy: -124.279 flat angles P-C4'-P energy: -83.635 tors. eta vs tors. theta energy: -151.082 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1812.219389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.219389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.331699 (E_RNA) where: Base-Base interactions energy: -1260.665 where: short stacking energy: -529.375 Base-Backbone interact. energy: -2.181 local terms energy: -552.486072 where: bonds (distance) C4'-P energy: -114.258 bonds (distance) P-C4' energy: -118.004 flat angles C4'-P-C4' energy: -113.952 flat angles P-C4'-P energy: -74.992 tors. eta vs tors. theta energy: -131.281 Dist. restrs. and SS energy: 3.112 (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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1705.936970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.936970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.152943 (E_RNA) where: Base-Base interactions energy: -1196.561 where: short stacking energy: -528.818 Base-Backbone interact. energy: -0.994 local terms energy: -511.598461 where: bonds (distance) C4'-P energy: -90.348 bonds (distance) P-C4' energy: -100.837 flat angles C4'-P-C4' energy: -103.290 flat angles P-C4'-P energy: -70.709 tors. eta vs tors. theta energy: -146.415 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1600.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.132642 (E_RNA) where: Base-Base interactions energy: -1094.229 where: short stacking energy: -443.471 Base-Backbone interact. energy: -3.599 local terms energy: -506.304672 where: bonds (distance) C4'-P energy: -105.862 bonds (distance) P-C4' energy: -111.289 flat angles C4'-P-C4' energy: -117.023 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -124.618 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2288.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.971036 (E_RNA) where: Base-Base interactions energy: -1558.230 where: short stacking energy: -659.877 Base-Backbone interact. energy: -4.883 local terms energy: -726.858052 where: bonds (distance) C4'-P energy: -135.072 bonds (distance) P-C4' energy: -130.668 flat angles C4'-P-C4' energy: -150.473 flat angles P-C4'-P energy: -108.640 tors. eta vs tors. theta energy: -202.005 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2284.478674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.478674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.365493 (E_RNA) where: Base-Base interactions energy: -1589.188 where: short stacking energy: -643.957 Base-Backbone interact. energy: -0.550 local terms energy: -696.627463 where: bonds (distance) C4'-P energy: -134.362 bonds (distance) P-C4' energy: -123.898 flat angles C4'-P-C4' energy: -143.649 flat angles P-C4'-P energy: -93.371 tors. eta vs tors. theta energy: -201.347 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2189.291816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.291816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.814564 (E_RNA) where: Base-Base interactions energy: -1527.132 where: short stacking energy: -631.812 Base-Backbone interact. energy: 0.235 local terms energy: -665.917785 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -124.189 flat angles C4'-P-C4' energy: -145.701 flat angles P-C4'-P energy: -99.634 tors. eta vs tors. theta energy: -189.774 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2110.774923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.774923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.936265 (E_RNA) where: Base-Base interactions energy: -1457.431 where: short stacking energy: -618.175 Base-Backbone interact. energy: -1.650 local terms energy: -653.855597 where: bonds (distance) C4'-P energy: -109.212 bonds (distance) P-C4' energy: -114.496 flat angles C4'-P-C4' energy: -139.384 flat angles P-C4'-P energy: -101.923 tors. eta vs tors. theta energy: -188.842 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1987.058509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.058509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.069618 (E_RNA) where: Base-Base interactions energy: -1364.432 where: short stacking energy: -566.295 Base-Backbone interact. energy: -1.768 local terms energy: -623.870101 where: bonds (distance) C4'-P energy: -111.657 bonds (distance) P-C4' energy: -118.758 flat angles C4'-P-C4' energy: -136.021 flat angles P-C4'-P energy: -85.076 tors. eta vs tors. theta energy: -172.358 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1882.756355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.756355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.069035 (E_RNA) where: Base-Base interactions energy: -1282.714 where: short stacking energy: -549.938 Base-Backbone interact. energy: -2.774 local terms energy: -600.581176 where: bonds (distance) C4'-P energy: -126.094 bonds (distance) P-C4' energy: -115.932 flat angles C4'-P-C4' energy: -117.741 flat angles P-C4'-P energy: -83.237 tors. eta vs tors. theta energy: -157.577 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1817.533420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.533420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.401974 (E_RNA) where: Base-Base interactions energy: -1240.843 where: short stacking energy: -526.994 Base-Backbone interact. energy: -4.703 local terms energy: -574.856038 where: bonds (distance) C4'-P energy: -91.796 bonds (distance) P-C4' energy: -112.827 flat angles C4'-P-C4' energy: -126.333 flat angles P-C4'-P energy: -83.622 tors. eta vs tors. theta energy: -160.279 Dist. restrs. and SS energy: 2.869 (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: 446 Temperature: 1.250000 Total energy: -1770.013815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.013815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.921418 (E_RNA) where: Base-Base interactions energy: -1255.475 where: short stacking energy: -514.481 Base-Backbone interact. energy: -1.895 local terms energy: -514.551575 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -96.875 flat angles C4'-P-C4' energy: -117.630 flat angles P-C4'-P energy: -75.940 tors. eta vs tors. theta energy: -142.202 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1727.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.938049 (E_RNA) where: Base-Base interactions energy: -1208.098 where: short stacking energy: -505.353 Base-Backbone interact. energy: -2.052 local terms energy: -522.787966 where: bonds (distance) C4'-P energy: -78.833 bonds (distance) P-C4' energy: -108.179 flat angles C4'-P-C4' energy: -112.286 flat angles P-C4'-P energy: -79.201 tors. eta vs tors. theta energy: -144.290 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1617.077350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.077350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.263496 (E_RNA) where: Base-Base interactions energy: -1143.273 where: short stacking energy: -479.760 Base-Backbone interact. energy: 1.238 local terms energy: -478.229105 where: bonds (distance) C4'-P energy: -81.556 bonds (distance) P-C4' energy: -101.166 flat angles C4'-P-C4' energy: -116.813 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -122.638 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2296.405073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.405073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.661538 (E_RNA) where: Base-Base interactions energy: -1599.828 where: short stacking energy: -670.897 Base-Backbone interact. energy: -3.527 local terms energy: -694.306553 where: bonds (distance) C4'-P energy: -124.096 bonds (distance) P-C4' energy: -120.934 flat angles C4'-P-C4' energy: -142.019 flat angles P-C4'-P energy: -104.694 tors. eta vs tors. theta energy: -202.565 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2235.008749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.008749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.823821 (E_RNA) where: Base-Base interactions energy: -1547.561 where: short stacking energy: -646.405 Base-Backbone interact. energy: -4.286 local terms energy: -683.975944 where: bonds (distance) C4'-P energy: -137.776 bonds (distance) P-C4' energy: -108.910 flat angles C4'-P-C4' energy: -135.891 flat angles P-C4'-P energy: -94.555 tors. eta vs tors. theta energy: -206.845 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2239.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.418912 (E_RNA) where: Base-Base interactions energy: -1579.166 where: short stacking energy: -667.001 Base-Backbone interact. energy: -4.551 local terms energy: -656.702174 where: bonds (distance) C4'-P energy: -116.511 bonds (distance) P-C4' energy: -125.481 flat angles C4'-P-C4' energy: -127.735 flat angles P-C4'-P energy: -90.096 tors. eta vs tors. theta energy: -196.879 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2131.346087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.346087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.815231 (E_RNA) where: Base-Base interactions energy: -1470.408 where: short stacking energy: -639.855 Base-Backbone interact. energy: 2.078 local terms energy: -664.484912 where: bonds (distance) C4'-P energy: -118.076 bonds (distance) P-C4' energy: -124.946 flat angles C4'-P-C4' energy: -131.329 flat angles P-C4'-P energy: -99.797 tors. eta vs tors. theta energy: -190.337 Dist. restrs. and SS energy: 1.469 (S_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: 447 Temperature: 1.100000 Total energy: -2032.130238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.130238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.430549 (E_RNA) where: Base-Base interactions energy: -1389.895 where: short stacking energy: -590.490 Base-Backbone interact. energy: -3.583 local terms energy: -640.952749 where: bonds (distance) C4'-P energy: -107.317 bonds (distance) P-C4' energy: -125.284 flat angles C4'-P-C4' energy: -136.047 flat angles P-C4'-P energy: -86.452 tors. eta vs tors. theta energy: -185.852 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1910.909893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.909893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.858101 (E_RNA) where: Base-Base interactions energy: -1307.341 where: short stacking energy: -534.221 Base-Backbone interact. energy: -2.240 local terms energy: -605.277093 where: bonds (distance) C4'-P energy: -114.477 bonds (distance) P-C4' energy: -106.846 flat angles C4'-P-C4' energy: -130.659 flat angles P-C4'-P energy: -86.955 tors. eta vs tors. theta energy: -166.340 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: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1780.302603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.302603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.887259 (E_RNA) where: Base-Base interactions energy: -1223.858 where: short stacking energy: -499.916 Base-Backbone interact. energy: -3.490 local terms energy: -555.539955 where: bonds (distance) C4'-P energy: -100.319 bonds (distance) P-C4' energy: -121.780 flat angles C4'-P-C4' energy: -116.873 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -143.748 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1783.174854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.174854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.996606 (E_RNA) where: Base-Base interactions energy: -1252.030 where: short stacking energy: -530.332 Base-Backbone interact. energy: -3.326 local terms energy: -530.640448 where: bonds (distance) C4'-P energy: -98.507 bonds (distance) P-C4' energy: -101.423 flat angles C4'-P-C4' energy: -111.413 flat angles P-C4'-P energy: -76.196 tors. eta vs tors. theta energy: -143.102 Dist. restrs. and SS energy: 2.822 (S_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: 447 Temperature: 1.300000 Total energy: -1725.038293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.038293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.637633 (E_RNA) where: Base-Base interactions energy: -1202.611 where: short stacking energy: -498.896 Base-Backbone interact. energy: 0.328 local terms energy: -526.355476 where: bonds (distance) C4'-P energy: -94.635 bonds (distance) P-C4' energy: -90.059 flat angles C4'-P-C4' energy: -118.560 flat angles P-C4'-P energy: -76.230 tors. eta vs tors. theta energy: -146.871 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1599.252803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.252803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.397971 (E_RNA) where: Base-Base interactions energy: -1095.495 where: short stacking energy: -448.669 Base-Backbone interact. energy: 1.015 local terms energy: -510.917538 where: bonds (distance) C4'-P energy: -110.464 bonds (distance) P-C4' energy: -108.310 flat angles C4'-P-C4' energy: -94.308 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -123.689 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2272.995158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.995158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.664839 (E_RNA) where: Base-Base interactions energy: -1580.288 where: short stacking energy: -671.671 Base-Backbone interact. energy: -4.875 local terms energy: -689.501632 where: bonds (distance) C4'-P energy: -134.861 bonds (distance) P-C4' energy: -127.371 flat angles C4'-P-C4' energy: -148.336 flat angles P-C4'-P energy: -80.136 tors. eta vs tors. theta energy: -198.798 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: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2208.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.595726 (E_RNA) where: Base-Base interactions energy: -1512.104 where: short stacking energy: -638.402 Base-Backbone interact. energy: -2.109 local terms energy: -696.382587 where: bonds (distance) C4'-P energy: -122.739 bonds (distance) P-C4' energy: -133.951 flat angles C4'-P-C4' energy: -142.923 flat angles P-C4'-P energy: -99.944 tors. eta vs tors. theta energy: -196.825 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2218.769850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.507197 (E_RNA) where: Base-Base interactions energy: -1547.077 where: short stacking energy: -646.563 Base-Backbone interact. energy: 0.344 local terms energy: -673.774039 where: bonds (distance) C4'-P energy: -122.232 bonds (distance) P-C4' energy: -117.073 flat angles C4'-P-C4' energy: -130.511 flat angles P-C4'-P energy: -104.499 tors. eta vs tors. theta energy: -199.460 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2140.911757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.911757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.390849 (E_RNA) where: Base-Base interactions energy: -1479.590 where: short stacking energy: -601.715 Base-Backbone interact. energy: 1.174 local terms energy: -664.974710 where: bonds (distance) C4'-P energy: -108.815 bonds (distance) P-C4' energy: -126.144 flat angles C4'-P-C4' energy: -140.854 flat angles P-C4'-P energy: -107.044 tors. eta vs tors. theta energy: -182.117 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2043.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.479729 (E_RNA) where: Base-Base interactions energy: -1404.886 where: short stacking energy: -587.302 Base-Backbone interact. energy: 3.020 local terms energy: -642.614125 where: bonds (distance) C4'-P energy: -115.265 bonds (distance) P-C4' energy: -121.485 flat angles C4'-P-C4' energy: -130.772 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -182.955 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1915.098857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.098857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.769017 (E_RNA) where: Base-Base interactions energy: -1320.349 where: short stacking energy: -560.432 Base-Backbone interact. energy: -1.301 local terms energy: -597.118767 where: bonds (distance) C4'-P energy: -106.542 bonds (distance) P-C4' energy: -112.645 flat angles C4'-P-C4' energy: -135.136 flat angles P-C4'-P energy: -86.349 tors. eta vs tors. theta energy: -156.448 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1785.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.155387 (E_RNA) where: Base-Base interactions energy: -1279.908 where: short stacking energy: -535.228 Base-Backbone interact. energy: 1.258 local terms energy: -508.505345 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -91.638 flat angles C4'-P-C4' energy: -114.712 flat angles P-C4'-P energy: -70.705 tors. eta vs tors. theta energy: -154.407 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1759.070191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.070191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.218005 (E_RNA) where: Base-Base interactions energy: -1236.924 where: short stacking energy: -518.805 Base-Backbone interact. energy: -1.221 local terms energy: -523.073514 where: bonds (distance) C4'-P energy: -107.680 bonds (distance) P-C4' energy: -103.429 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -74.082 tors. eta vs tors. theta energy: -126.786 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1689.508008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.508008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.677382 (E_RNA) where: Base-Base interactions energy: -1181.044 where: short stacking energy: -487.835 Base-Backbone interact. energy: -2.460 local terms energy: -508.173485 where: bonds (distance) C4'-P energy: -79.999 bonds (distance) P-C4' energy: -103.509 flat angles C4'-P-C4' energy: -111.895 flat angles P-C4'-P energy: -77.028 tors. eta vs tors. theta energy: -135.743 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1576.470872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.470872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.732798 (E_RNA) where: Base-Base interactions energy: -1104.100 where: short stacking energy: -446.015 Base-Backbone interact. energy: 2.256 local terms energy: -478.889359 where: bonds (distance) C4'-P energy: -90.173 bonds (distance) P-C4' energy: -110.494 flat angles C4'-P-C4' energy: -104.396 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -107.061 Dist. restrs. and SS energy: 4.262 (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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2297.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.352834 (E_RNA) where: Base-Base interactions energy: -1600.985 where: short stacking energy: -665.050 Base-Backbone interact. energy: -3.067 local terms energy: -694.300942 where: bonds (distance) C4'-P energy: -122.977 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -140.620 flat angles P-C4'-P energy: -95.316 tors. eta vs tors. theta energy: -207.812 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: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2216.789821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.789821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.294159 (E_RNA) where: Base-Base interactions energy: -1534.294 where: short stacking energy: -658.452 Base-Backbone interact. energy: -3.032 local terms energy: -681.967945 where: bonds (distance) C4'-P energy: -125.320 bonds (distance) P-C4' energy: -134.076 flat angles C4'-P-C4' energy: -141.725 flat angles P-C4'-P energy: -91.162 tors. eta vs tors. theta energy: -189.684 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2216.905506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.905506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.255523 (E_RNA) where: Base-Base interactions energy: -1578.123 where: short stacking energy: -662.640 Base-Backbone interact. energy: 2.005 local terms energy: -642.138206 where: bonds (distance) C4'-P energy: -112.882 bonds (distance) P-C4' energy: -105.822 flat angles C4'-P-C4' energy: -142.245 flat angles P-C4'-P energy: -91.606 tors. eta vs tors. theta energy: -189.583 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2155.393157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.393157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.314911 (E_RNA) where: Base-Base interactions energy: -1485.611 where: short stacking energy: -614.372 Base-Backbone interact. energy: -5.746 local terms energy: -665.957521 where: bonds (distance) C4'-P energy: -119.616 bonds (distance) P-C4' energy: -113.993 flat angles C4'-P-C4' energy: -148.027 flat angles P-C4'-P energy: -89.880 tors. eta vs tors. theta energy: -194.441 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2026.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.301163 (E_RNA) where: Base-Base interactions energy: -1396.306 where: short stacking energy: -587.556 Base-Backbone interact. energy: -2.418 local terms energy: -631.576965 where: bonds (distance) C4'-P energy: -117.534 bonds (distance) P-C4' energy: -99.076 flat angles C4'-P-C4' energy: -134.336 flat angles P-C4'-P energy: -99.246 tors. eta vs tors. theta energy: -181.385 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1913.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.886208 (E_RNA) where: Base-Base interactions energy: -1308.991 where: short stacking energy: -554.487 Base-Backbone interact. energy: -3.673 local terms energy: -603.222283 where: bonds (distance) C4'-P energy: -102.814 bonds (distance) P-C4' energy: -116.450 flat angles C4'-P-C4' energy: -143.634 flat angles P-C4'-P energy: -73.340 tors. eta vs tors. theta energy: -166.984 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1801.511819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.511819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.986808 (E_RNA) where: Base-Base interactions energy: -1226.760 where: short stacking energy: -514.412 Base-Backbone interact. energy: -3.381 local terms energy: -573.845694 where: bonds (distance) C4'-P energy: -102.154 bonds (distance) P-C4' energy: -102.537 flat angles C4'-P-C4' energy: -130.725 flat angles P-C4'-P energy: -83.929 tors. eta vs tors. theta energy: -154.500 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1758.243292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.243292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.435103 (E_RNA) where: Base-Base interactions energy: -1217.990 where: short stacking energy: -508.128 Base-Backbone interact. energy: -2.119 local terms energy: -542.326329 where: bonds (distance) C4'-P energy: -107.474 bonds (distance) P-C4' energy: -118.432 flat angles C4'-P-C4' energy: -110.250 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -152.130 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1741.798967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.798967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.339791 (E_RNA) where: Base-Base interactions energy: -1220.178 where: short stacking energy: -521.468 Base-Backbone interact. energy: -0.795 local terms energy: -524.366708 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -98.057 flat angles C4'-P-C4' energy: -109.894 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -153.552 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1625.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.788574 (E_RNA) where: Base-Base interactions energy: -1121.691 where: short stacking energy: -454.504 Base-Backbone interact. energy: -2.330 local terms energy: -503.767869 where: bonds (distance) C4'-P energy: -84.496 bonds (distance) P-C4' energy: -106.363 flat angles C4'-P-C4' energy: -113.454 flat angles P-C4'-P energy: -71.238 tors. eta vs tors. theta energy: -128.216 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2296.750942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.750942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.441457 (E_RNA) where: Base-Base interactions energy: -1594.881 where: short stacking energy: -667.202 Base-Backbone interact. energy: 0.292 local terms energy: -703.852081 where: bonds (distance) C4'-P energy: -125.291 bonds (distance) P-C4' energy: -131.716 flat angles C4'-P-C4' energy: -139.089 flat angles P-C4'-P energy: -101.568 tors. eta vs tors. theta energy: -206.188 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2165.808351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.808351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.222175 (E_RNA) where: Base-Base interactions energy: -1506.179 where: short stacking energy: -647.449 Base-Backbone interact. energy: -0.176 local terms energy: -661.867790 where: bonds (distance) C4'-P energy: -125.196 bonds (distance) P-C4' energy: -119.427 flat angles C4'-P-C4' energy: -134.346 flat angles P-C4'-P energy: -83.250 tors. eta vs tors. theta energy: -199.648 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2220.318879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.318879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.828503 (E_RNA) where: Base-Base interactions energy: -1530.705 where: short stacking energy: -641.150 Base-Backbone interact. energy: -2.038 local terms energy: -689.085775 where: bonds (distance) C4'-P energy: -120.046 bonds (distance) P-C4' energy: -135.134 flat angles C4'-P-C4' energy: -139.306 flat angles P-C4'-P energy: -99.625 tors. eta vs tors. theta energy: -194.974 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2128.522072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.522072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.998764 (E_RNA) where: Base-Base interactions energy: -1497.546 where: short stacking energy: -631.330 Base-Backbone interact. energy: -2.074 local terms energy: -630.378142 where: bonds (distance) C4'-P energy: -93.826 bonds (distance) P-C4' energy: -115.255 flat angles C4'-P-C4' energy: -134.344 flat angles P-C4'-P energy: -99.125 tors. eta vs tors. theta energy: -187.828 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1986.141059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.141059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.286592 (E_RNA) where: Base-Base interactions energy: -1371.042 where: short stacking energy: -572.579 Base-Backbone interact. energy: -3.373 local terms energy: -613.871617 where: bonds (distance) C4'-P energy: -113.912 bonds (distance) P-C4' energy: -106.768 flat angles C4'-P-C4' energy: -143.099 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -164.783 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1971.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.748284 (E_RNA) where: Base-Base interactions energy: -1373.346 where: short stacking energy: -581.730 Base-Backbone interact. energy: -4.836 local terms energy: -594.566965 where: bonds (distance) C4'-P energy: -104.787 bonds (distance) P-C4' energy: -119.712 flat angles C4'-P-C4' energy: -125.356 flat angles P-C4'-P energy: -69.705 tors. eta vs tors. theta energy: -175.007 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1792.374552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.374552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.816990 (E_RNA) where: Base-Base interactions energy: -1236.618 where: short stacking energy: -507.989 Base-Backbone interact. energy: -0.540 local terms energy: -556.659817 where: bonds (distance) C4'-P energy: -94.325 bonds (distance) P-C4' energy: -112.795 flat angles C4'-P-C4' energy: -128.319 flat angles P-C4'-P energy: -77.273 tors. eta vs tors. theta energy: -143.947 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1755.865000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.865000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.821467 (E_RNA) where: Base-Base interactions energy: -1227.683 where: short stacking energy: -529.322 Base-Backbone interact. energy: -2.867 local terms energy: -527.271471 where: bonds (distance) C4'-P energy: -101.903 bonds (distance) P-C4' energy: -106.736 flat angles C4'-P-C4' energy: -108.478 flat angles P-C4'-P energy: -66.500 tors. eta vs tors. theta energy: -143.654 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1749.963709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.963709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.624445 (E_RNA) where: Base-Base interactions energy: -1207.320 where: short stacking energy: -507.878 Base-Backbone interact. energy: -1.166 local terms energy: -544.138131 where: bonds (distance) C4'-P energy: -112.288 bonds (distance) P-C4' energy: -94.838 flat angles C4'-P-C4' energy: -122.319 flat angles P-C4'-P energy: -64.882 tors. eta vs tors. theta energy: -149.811 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1684.523882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.523882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.039284 (E_RNA) where: Base-Base interactions energy: -1187.625 where: short stacking energy: -492.533 Base-Backbone interact. energy: -0.510 local terms energy: -498.904401 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -106.475 flat angles C4'-P-C4' energy: -96.985 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -147.022 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2280.993780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.993780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.571089 (E_RNA) where: Base-Base interactions energy: -1577.728 where: short stacking energy: -677.429 Base-Backbone interact. energy: -0.782 local terms energy: -703.060763 where: bonds (distance) C4'-P energy: -109.796 bonds (distance) P-C4' energy: -138.313 flat angles C4'-P-C4' energy: -151.056 flat angles P-C4'-P energy: -97.650 tors. eta vs tors. theta energy: -206.246 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2277.547303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.547303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.789080 (E_RNA) where: Base-Base interactions energy: -1587.964 where: short stacking energy: -673.669 Base-Backbone interact. energy: -3.957 local terms energy: -686.867873 where: bonds (distance) C4'-P energy: -119.710 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -139.887 flat angles P-C4'-P energy: -104.496 tors. eta vs tors. theta energy: -193.964 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2143.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.693642 (E_RNA) where: Base-Base interactions energy: -1507.338 where: short stacking energy: -625.164 Base-Backbone interact. energy: -6.302 local terms energy: -632.052936 where: bonds (distance) C4'-P energy: -106.961 bonds (distance) P-C4' energy: -105.281 flat angles C4'-P-C4' energy: -130.622 flat angles P-C4'-P energy: -96.218 tors. eta vs tors. theta energy: -192.971 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2126.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.309557 (E_RNA) where: Base-Base interactions energy: -1483.303 where: short stacking energy: -620.226 Base-Backbone interact. energy: -2.106 local terms energy: -642.900197 where: bonds (distance) C4'-P energy: -111.329 bonds (distance) P-C4' energy: -119.288 flat angles C4'-P-C4' energy: -128.052 flat angles P-C4'-P energy: -95.030 tors. eta vs tors. theta energy: -189.201 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2055.084394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.084394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.189849 (E_RNA) where: Base-Base interactions energy: -1452.139 where: short stacking energy: -617.210 Base-Backbone interact. energy: -2.260 local terms energy: -602.790911 where: bonds (distance) C4'-P energy: -112.386 bonds (distance) P-C4' energy: -93.217 flat angles C4'-P-C4' energy: -126.706 flat angles P-C4'-P energy: -84.410 tors. eta vs tors. theta energy: -186.071 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1961.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.216261 (E_RNA) where: Base-Base interactions energy: -1393.791 where: short stacking energy: -594.068 Base-Backbone interact. energy: 5.919 local terms energy: -575.344384 where: bonds (distance) C4'-P energy: -98.346 bonds (distance) P-C4' energy: -107.006 flat angles C4'-P-C4' energy: -127.429 flat angles P-C4'-P energy: -81.504 tors. eta vs tors. theta energy: -161.059 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1836.522181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.522181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.245616 (E_RNA) where: Base-Base interactions energy: -1259.361 where: short stacking energy: -542.696 Base-Backbone interact. energy: 0.646 local terms energy: -580.530337 where: bonds (distance) C4'-P energy: -102.098 bonds (distance) P-C4' energy: -122.040 flat angles C4'-P-C4' energy: -124.984 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -155.528 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: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1746.419293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.419293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.088008 (E_RNA) where: Base-Base interactions energy: -1215.764 where: short stacking energy: -512.924 Base-Backbone interact. energy: -0.933 local terms energy: -532.390693 where: bonds (distance) C4'-P energy: -90.154 bonds (distance) P-C4' energy: -114.829 flat angles C4'-P-C4' energy: -100.972 flat angles P-C4'-P energy: -70.368 tors. eta vs tors. theta energy: -156.067 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1714.929243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.929243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.391330 (E_RNA) where: Base-Base interactions energy: -1182.295 where: short stacking energy: -507.802 Base-Backbone interact. energy: -0.964 local terms energy: -536.132137 where: bonds (distance) C4'-P energy: -109.720 bonds (distance) P-C4' energy: -82.274 flat angles C4'-P-C4' energy: -119.667 flat angles P-C4'-P energy: -68.561 tors. eta vs tors. theta energy: -155.910 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1622.946628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.946628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.173725 (E_RNA) where: Base-Base interactions energy: -1103.090 where: short stacking energy: -459.307 Base-Backbone interact. energy: 1.138 local terms energy: -525.221342 where: bonds (distance) C4'-P energy: -96.761 bonds (distance) P-C4' energy: -101.214 flat angles C4'-P-C4' energy: -118.213 flat angles P-C4'-P energy: -79.398 tors. eta vs tors. theta energy: -129.636 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2296.425240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.607464 (E_RNA) where: Base-Base interactions energy: -1590.406 where: short stacking energy: -680.049 Base-Backbone interact. energy: -0.883 local terms energy: -706.317565 where: bonds (distance) C4'-P energy: -127.136 bonds (distance) P-C4' energy: -116.108 flat angles C4'-P-C4' energy: -156.928 flat angles P-C4'-P energy: -106.254 tors. eta vs tors. theta energy: -199.892 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2235.989673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.989673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.107997 (E_RNA) where: Base-Base interactions energy: -1543.716 where: short stacking energy: -665.226 Base-Backbone interact. energy: 0.930 local terms energy: -695.322095 where: bonds (distance) C4'-P energy: -121.614 bonds (distance) P-C4' energy: -127.481 flat angles C4'-P-C4' energy: -135.016 flat angles P-C4'-P energy: -102.413 tors. eta vs tors. theta energy: -208.799 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2149.747746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.747746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.654971 (E_RNA) where: Base-Base interactions energy: -1490.634 where: short stacking energy: -633.030 Base-Backbone interact. energy: -2.979 local terms energy: -658.041578 where: bonds (distance) C4'-P energy: -108.201 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -142.236 flat angles P-C4'-P energy: -90.282 tors. eta vs tors. theta energy: -190.787 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2115.342043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.342043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.793676 (E_RNA) where: Base-Base interactions energy: -1472.500 where: short stacking energy: -621.548 Base-Backbone interact. energy: -1.853 local terms energy: -643.440584 where: bonds (distance) C4'-P energy: -104.377 bonds (distance) P-C4' energy: -109.215 flat angles C4'-P-C4' energy: -143.389 flat angles P-C4'-P energy: -100.323 tors. eta vs tors. theta energy: -186.137 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2043.201899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.201899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.892266 (E_RNA) where: Base-Base interactions energy: -1398.162 where: short stacking energy: -616.632 Base-Backbone interact. energy: -1.551 local terms energy: -645.180088 where: bonds (distance) C4'-P energy: -105.315 bonds (distance) P-C4' energy: -109.156 flat angles C4'-P-C4' energy: -144.863 flat angles P-C4'-P energy: -94.847 tors. eta vs tors. theta energy: -190.998 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1940.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.768622 (E_RNA) where: Base-Base interactions energy: -1331.266 where: short stacking energy: -561.060 Base-Backbone interact. energy: -2.415 local terms energy: -609.087838 where: bonds (distance) C4'-P energy: -128.323 bonds (distance) P-C4' energy: -123.650 flat angles C4'-P-C4' energy: -121.570 flat angles P-C4'-P energy: -75.837 tors. eta vs tors. theta energy: -159.709 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1831.277804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.277804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.960039 (E_RNA) where: Base-Base interactions energy: -1291.842 where: short stacking energy: -541.609 Base-Backbone interact. energy: 1.477 local terms energy: -543.594547 where: bonds (distance) C4'-P energy: -86.132 bonds (distance) P-C4' energy: -102.439 flat angles C4'-P-C4' energy: -127.274 flat angles P-C4'-P energy: -73.886 tors. eta vs tors. theta energy: -153.864 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1812.589886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.589886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.609269 (E_RNA) where: Base-Base interactions energy: -1265.779 where: short stacking energy: -547.867 Base-Backbone interact. energy: -2.561 local terms energy: -548.270120 where: bonds (distance) C4'-P energy: -102.864 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -125.232 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -149.232 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1730.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.176829 (E_RNA) where: Base-Base interactions energy: -1209.542 where: short stacking energy: -500.780 Base-Backbone interact. energy: -1.334 local terms energy: -522.301465 where: bonds (distance) C4'-P energy: -100.529 bonds (distance) P-C4' energy: -102.257 flat angles C4'-P-C4' energy: -117.301 flat angles P-C4'-P energy: -72.819 tors. eta vs tors. theta energy: -129.395 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1622.122683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.122683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.036749 (E_RNA) where: Base-Base interactions energy: -1160.959 where: short stacking energy: -470.822 Base-Backbone interact. energy: -1.661 local terms energy: -462.417016 where: bonds (distance) C4'-P energy: -115.787 bonds (distance) P-C4' energy: -79.162 flat angles C4'-P-C4' energy: -94.236 flat angles P-C4'-P energy: -60.344 tors. eta vs tors. theta energy: -112.887 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2290.206857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.206857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.626954 (E_RNA) where: Base-Base interactions energy: -1576.678 where: short stacking energy: -664.607 Base-Backbone interact. energy: -3.267 local terms energy: -710.681649 where: bonds (distance) C4'-P energy: -133.425 bonds (distance) P-C4' energy: -129.436 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -105.628 tors. eta vs tors. theta energy: -202.958 Dist. restrs. and SS energy: 0.420 (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: 453 Temperature: 0.950000 Total energy: -2229.922305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.922305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.423614 (E_RNA) where: Base-Base interactions energy: -1572.578 where: short stacking energy: -643.624 Base-Backbone interact. energy: -3.572 local terms energy: -655.273787 where: bonds (distance) C4'-P energy: -114.099 bonds (distance) P-C4' energy: -112.544 flat angles C4'-P-C4' energy: -132.928 flat angles P-C4'-P energy: -92.500 tors. eta vs tors. theta energy: -203.203 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2143.194538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.194538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.292743 (E_RNA) where: Base-Base interactions energy: -1493.000 where: short stacking energy: -636.628 Base-Backbone interact. energy: 0.967 local terms energy: -654.259733 where: bonds (distance) C4'-P energy: -117.856 bonds (distance) P-C4' energy: -111.117 flat angles C4'-P-C4' energy: -141.621 flat angles P-C4'-P energy: -99.163 tors. eta vs tors. theta energy: -184.502 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2083.191044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.191044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.749947 (E_RNA) where: Base-Base interactions energy: -1455.833 where: short stacking energy: -596.276 Base-Backbone interact. energy: -1.755 local terms energy: -627.161911 where: bonds (distance) C4'-P energy: -106.920 bonds (distance) P-C4' energy: -105.240 flat angles C4'-P-C4' energy: -140.826 flat angles P-C4'-P energy: -89.207 tors. eta vs tors. theta energy: -184.970 Dist. restrs. and SS energy: 1.559 (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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2054.118523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.118523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.247631 (E_RNA) where: Base-Base interactions energy: -1442.787 where: short stacking energy: -601.274 Base-Backbone interact. energy: -3.189 local terms energy: -610.271096 where: bonds (distance) C4'-P energy: -108.108 bonds (distance) P-C4' energy: -104.641 flat angles C4'-P-C4' energy: -142.112 flat angles P-C4'-P energy: -84.620 tors. eta vs tors. theta energy: -170.789 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1919.614558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.614558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.981054 (E_RNA) where: Base-Base interactions energy: -1339.886 where: short stacking energy: -550.715 Base-Backbone interact. energy: -1.849 local terms energy: -580.245544 where: bonds (distance) C4'-P energy: -114.473 bonds (distance) P-C4' energy: -113.258 flat angles C4'-P-C4' energy: -117.020 flat angles P-C4'-P energy: -80.982 tors. eta vs tors. theta energy: -154.513 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1798.465409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.465409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.589766 (E_RNA) where: Base-Base interactions energy: -1229.219 where: short stacking energy: -507.735 Base-Backbone interact. energy: -3.886 local terms energy: -567.484699 where: bonds (distance) C4'-P energy: -101.323 bonds (distance) P-C4' energy: -115.227 flat angles C4'-P-C4' energy: -124.613 flat angles P-C4'-P energy: -84.535 tors. eta vs tors. theta energy: -141.786 Dist. restrs. and SS energy: 2.124 (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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1799.185088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.185088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.142859 (E_RNA) where: Base-Base interactions energy: -1271.491 where: short stacking energy: -505.234 Base-Backbone interact. energy: -1.702 local terms energy: -528.949268 where: bonds (distance) C4'-P energy: -90.102 bonds (distance) P-C4' energy: -105.255 flat angles C4'-P-C4' energy: -109.047 flat angles P-C4'-P energy: -82.478 tors. eta vs tors. theta energy: -142.067 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1718.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.068659 (E_RNA) where: Base-Base interactions energy: -1214.639 where: short stacking energy: -516.993 Base-Backbone interact. energy: 0.058 local terms energy: -508.488281 where: bonds (distance) C4'-P energy: -82.177 bonds (distance) P-C4' energy: -98.070 flat angles C4'-P-C4' energy: -110.908 flat angles P-C4'-P energy: -71.962 tors. eta vs tors. theta energy: -145.371 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1611.708221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.708221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.557112 (E_RNA) where: Base-Base interactions energy: -1112.987 where: short stacking energy: -456.027 Base-Backbone interact. energy: -1.711 local terms energy: -499.859124 where: bonds (distance) C4'-P energy: -85.321 bonds (distance) P-C4' energy: -103.674 flat angles C4'-P-C4' energy: -116.529 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -134.462 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2289.094924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.037773 (E_RNA) where: Base-Base interactions energy: -1568.585 where: short stacking energy: -663.481 Base-Backbone interact. energy: -4.061 local terms energy: -718.391482 where: bonds (distance) C4'-P energy: -132.646 bonds (distance) P-C4' energy: -134.291 flat angles C4'-P-C4' energy: -151.449 flat angles P-C4'-P energy: -99.900 tors. eta vs tors. theta energy: -200.106 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2239.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.915177 (E_RNA) where: Base-Base interactions energy: -1530.886 where: short stacking energy: -636.313 Base-Backbone interact. energy: -3.887 local terms energy: -706.142274 where: bonds (distance) C4'-P energy: -129.297 bonds (distance) P-C4' energy: -126.954 flat angles C4'-P-C4' energy: -146.555 flat angles P-C4'-P energy: -103.779 tors. eta vs tors. theta energy: -199.557 Dist. restrs. and SS energy: 1.422 (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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2139.341201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.341201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.757931 (E_RNA) where: Base-Base interactions energy: -1492.455 where: short stacking energy: -620.947 Base-Backbone interact. energy: -3.014 local terms energy: -645.289254 where: bonds (distance) C4'-P energy: -123.616 bonds (distance) P-C4' energy: -109.625 flat angles C4'-P-C4' energy: -134.983 flat angles P-C4'-P energy: -93.002 tors. eta vs tors. theta energy: -184.063 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2117.625720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.625720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.041042 (E_RNA) where: Base-Base interactions energy: -1454.797 where: short stacking energy: -604.474 Base-Backbone interact. energy: -3.235 local terms energy: -661.008940 where: bonds (distance) C4'-P energy: -117.782 bonds (distance) P-C4' energy: -116.044 flat angles C4'-P-C4' energy: -136.375 flat angles P-C4'-P energy: -98.992 tors. eta vs tors. theta energy: -191.817 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2051.142289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.142289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.193173 (E_RNA) where: Base-Base interactions energy: -1443.112 where: short stacking energy: -604.076 Base-Backbone interact. energy: -3.515 local terms energy: -606.566165 where: bonds (distance) C4'-P energy: -97.401 bonds (distance) P-C4' energy: -107.372 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -82.475 tors. eta vs tors. theta energy: -187.356 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1911.333003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.333003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.608937 (E_RNA) where: Base-Base interactions energy: -1318.731 where: short stacking energy: -566.021 Base-Backbone interact. energy: -4.022 local terms energy: -590.855547 where: bonds (distance) C4'-P energy: -95.856 bonds (distance) P-C4' energy: -116.350 flat angles C4'-P-C4' energy: -129.659 flat angles P-C4'-P energy: -89.173 tors. eta vs tors. theta energy: -159.818 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1851.009380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.009380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.954680 (E_RNA) where: Base-Base interactions energy: -1289.735 where: short stacking energy: -558.928 Base-Backbone interact. energy: -1.433 local terms energy: -562.786900 where: bonds (distance) C4'-P energy: -97.835 bonds (distance) P-C4' energy: -96.648 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -81.744 tors. eta vs tors. theta energy: -159.746 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: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1762.071244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.071244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.759235 (E_RNA) where: Base-Base interactions energy: -1259.411 where: short stacking energy: -512.819 Base-Backbone interact. energy: 2.035 local terms energy: -506.383094 where: bonds (distance) C4'-P energy: -96.128 bonds (distance) P-C4' energy: -101.650 flat angles C4'-P-C4' energy: -109.662 flat angles P-C4'-P energy: -62.008 tors. eta vs tors. theta energy: -136.934 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1710.480124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.480124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.917909 (E_RNA) where: Base-Base interactions energy: -1173.408 where: short stacking energy: -497.039 Base-Backbone interact. energy: -3.542 local terms energy: -543.967393 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -111.325 flat angles C4'-P-C4' energy: -113.787 flat angles P-C4'-P energy: -71.021 tors. eta vs tors. theta energy: -138.705 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1647.438561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.438561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.518578 (E_RNA) where: Base-Base interactions energy: -1142.401 where: short stacking energy: -469.637 Base-Backbone interact. energy: 1.057 local terms energy: -509.175117 where: bonds (distance) C4'-P energy: -92.048 bonds (distance) P-C4' energy: -104.855 flat angles C4'-P-C4' energy: -119.230 flat angles P-C4'-P energy: -64.926 tors. eta vs tors. theta energy: -128.117 Dist. restrs. and SS energy: 3.080 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2265.249283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.249283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.431095 (E_RNA) where: Base-Base interactions energy: -1576.630 where: short stacking energy: -645.116 Base-Backbone interact. energy: -3.184 local terms energy: -686.616976 where: bonds (distance) C4'-P energy: -135.453 bonds (distance) P-C4' energy: -121.208 flat angles C4'-P-C4' energy: -145.962 flat angles P-C4'-P energy: -96.890 tors. eta vs tors. theta energy: -187.104 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2253.995736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.398555 (E_RNA) where: Base-Base interactions energy: -1558.609 where: short stacking energy: -644.427 Base-Backbone interact. energy: -2.161 local terms energy: -694.628500 where: bonds (distance) C4'-P energy: -112.048 bonds (distance) P-C4' energy: -126.453 flat angles C4'-P-C4' energy: -144.306 flat angles P-C4'-P energy: -98.982 tors. eta vs tors. theta energy: -212.840 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2168.279423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.279423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.974016 (E_RNA) where: Base-Base interactions energy: -1512.045 where: short stacking energy: -644.743 Base-Backbone interact. energy: -2.367 local terms energy: -655.561764 where: bonds (distance) C4'-P energy: -123.813 bonds (distance) P-C4' energy: -105.061 flat angles C4'-P-C4' energy: -136.723 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -197.705 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2125.510326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.510326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.385374 (E_RNA) where: Base-Base interactions energy: -1455.880 where: short stacking energy: -639.988 Base-Backbone interact. energy: -2.185 local terms energy: -669.320385 where: bonds (distance) C4'-P energy: -117.494 bonds (distance) P-C4' energy: -108.344 flat angles C4'-P-C4' energy: -141.046 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -196.883 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2002.417502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.417383 (E_RNA) where: Base-Base interactions energy: -1390.600 where: short stacking energy: -579.252 Base-Backbone interact. energy: -4.523 local terms energy: -609.294451 where: bonds (distance) C4'-P energy: -94.961 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -130.763 flat angles P-C4'-P energy: -87.328 tors. eta vs tors. theta energy: -174.156 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1900.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.852145 (E_RNA) where: Base-Base interactions energy: -1301.681 where: short stacking energy: -543.776 Base-Backbone interact. energy: -2.461 local terms energy: -598.710580 where: bonds (distance) C4'-P energy: -93.008 bonds (distance) P-C4' energy: -130.031 flat angles C4'-P-C4' energy: -134.867 flat angles P-C4'-P energy: -90.114 tors. eta vs tors. theta energy: -150.690 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1808.296142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.296142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.975252 (E_RNA) where: Base-Base interactions energy: -1239.520 where: short stacking energy: -512.682 Base-Backbone interact. energy: 5.338 local terms energy: -577.792937 where: bonds (distance) C4'-P energy: -112.747 bonds (distance) P-C4' energy: -99.774 flat angles C4'-P-C4' energy: -124.145 flat angles P-C4'-P energy: -88.475 tors. eta vs tors. theta energy: -152.651 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1750.974480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.974480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.672587 (E_RNA) where: Base-Base interactions energy: -1202.535 where: short stacking energy: -511.290 Base-Backbone interact. energy: 0.033 local terms energy: -551.170501 where: bonds (distance) C4'-P energy: -104.432 bonds (distance) P-C4' energy: -106.697 flat angles C4'-P-C4' energy: -125.585 flat angles P-C4'-P energy: -75.167 tors. eta vs tors. theta energy: -139.289 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1707.684030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.684030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.434919 (E_RNA) where: Base-Base interactions energy: -1178.762 where: short stacking energy: -495.178 Base-Backbone interact. energy: -0.344 local terms energy: -533.329293 where: bonds (distance) C4'-P energy: -107.292 bonds (distance) P-C4' energy: -114.161 flat angles C4'-P-C4' energy: -110.011 flat angles P-C4'-P energy: -65.736 tors. eta vs tors. theta energy: -136.128 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1643.994390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.523807 (E_RNA) where: Base-Base interactions energy: -1160.116 where: short stacking energy: -478.263 Base-Backbone interact. energy: 8.056 local terms energy: -494.463857 where: bonds (distance) C4'-P energy: -104.214 bonds (distance) P-C4' energy: -106.680 flat angles C4'-P-C4' energy: -105.599 flat angles P-C4'-P energy: -72.345 tors. eta vs tors. theta energy: -105.626 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2317.348811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.348811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.367426 (E_RNA) where: Base-Base interactions energy: -1594.635 where: short stacking energy: -682.081 Base-Backbone interact. energy: -3.251 local terms energy: -721.481804 where: bonds (distance) C4'-P energy: -128.439 bonds (distance) P-C4' energy: -127.399 flat angles C4'-P-C4' energy: -146.788 flat angles P-C4'-P energy: -105.889 tors. eta vs tors. theta energy: -212.968 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2230.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.791782 (E_RNA) where: Base-Base interactions energy: -1550.198 where: short stacking energy: -686.710 Base-Backbone interact. energy: -1.728 local terms energy: -679.865878 where: bonds (distance) C4'-P energy: -125.770 bonds (distance) P-C4' energy: -113.743 flat angles C4'-P-C4' energy: -149.433 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -200.235 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2179.037473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.037473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.674635 (E_RNA) where: Base-Base interactions energy: -1522.627 where: short stacking energy: -652.873 Base-Backbone interact. energy: -0.219 local terms energy: -657.828553 where: bonds (distance) C4'-P energy: -111.918 bonds (distance) P-C4' energy: -112.884 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -92.082 tors. eta vs tors. theta energy: -201.073 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2126.386692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.386692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.141423 (E_RNA) where: Base-Base interactions energy: -1464.854 where: short stacking energy: -622.182 Base-Backbone interact. energy: -1.342 local terms energy: -661.945547 where: bonds (distance) C4'-P energy: -115.664 bonds (distance) P-C4' energy: -117.162 flat angles C4'-P-C4' energy: -143.071 flat angles P-C4'-P energy: -89.380 tors. eta vs tors. theta energy: -196.669 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2048.464944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.464944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.551407 (E_RNA) where: Base-Base interactions energy: -1413.775 where: short stacking energy: -597.693 Base-Backbone interact. energy: -1.885 local terms energy: -634.891846 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -112.358 flat angles C4'-P-C4' energy: -130.693 flat angles P-C4'-P energy: -85.976 tors. eta vs tors. theta energy: -184.648 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1894.804407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.804407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.406652 (E_RNA) where: Base-Base interactions energy: -1321.430 where: short stacking energy: -552.888 Base-Backbone interact. energy: -0.931 local terms energy: -575.045144 where: bonds (distance) C4'-P energy: -98.901 bonds (distance) P-C4' energy: -131.040 flat angles C4'-P-C4' energy: -129.589 flat angles P-C4'-P energy: -69.854 tors. eta vs tors. theta energy: -145.662 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1803.006308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.006308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.452308 (E_RNA) where: Base-Base interactions energy: -1244.201 where: short stacking energy: -499.297 Base-Backbone interact. energy: -2.432 local terms energy: -560.820110 where: bonds (distance) C4'-P energy: -109.723 bonds (distance) P-C4' energy: -103.612 flat angles C4'-P-C4' energy: -117.248 flat angles P-C4'-P energy: -87.114 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1737.379300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.379300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.049776 (E_RNA) where: Base-Base interactions energy: -1212.339 where: short stacking energy: -504.549 Base-Backbone interact. energy: 4.146 local terms energy: -531.856186 where: bonds (distance) C4'-P energy: -85.556 bonds (distance) P-C4' energy: -110.727 flat angles C4'-P-C4' energy: -118.133 flat angles P-C4'-P energy: -79.471 tors. eta vs tors. theta energy: -137.969 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1662.851681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.851681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.185048 (E_RNA) where: Base-Base interactions energy: -1169.464 where: short stacking energy: -483.836 Base-Backbone interact. energy: -2.214 local terms energy: -499.507380 where: bonds (distance) C4'-P energy: -108.978 bonds (distance) P-C4' energy: -93.968 flat angles C4'-P-C4' energy: -93.016 flat angles P-C4'-P energy: -71.474 tors. eta vs tors. theta energy: -132.071 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1642.794440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.794440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.566205 (E_RNA) where: Base-Base interactions energy: -1144.976 where: short stacking energy: -440.696 Base-Backbone interact. energy: 1.434 local terms energy: -502.024526 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -96.001 flat angles C4'-P-C4' energy: -123.510 flat angles P-C4'-P energy: -70.131 tors. eta vs tors. theta energy: -126.158 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2290.871028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.871028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.535442 (E_RNA) where: Base-Base interactions energy: -1595.507 where: short stacking energy: -670.401 Base-Backbone interact. energy: 2.122 local terms energy: -698.150186 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -123.139 flat angles C4'-P-C4' energy: -146.778 flat angles P-C4'-P energy: -100.593 tors. eta vs tors. theta energy: -211.814 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2247.044527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.044527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.846082 (E_RNA) where: Base-Base interactions energy: -1560.385 where: short stacking energy: -680.815 Base-Backbone interact. energy: 6.244 local terms energy: -694.704877 where: bonds (distance) C4'-P energy: -124.382 bonds (distance) P-C4' energy: -129.144 flat angles C4'-P-C4' energy: -141.071 flat angles P-C4'-P energy: -95.184 tors. eta vs tors. theta energy: -204.923 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2170.105696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.105696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.630634 (E_RNA) where: Base-Base interactions energy: -1505.212 where: short stacking energy: -632.426 Base-Backbone interact. energy: -0.946 local terms energy: -666.472858 where: bonds (distance) C4'-P energy: -118.438 bonds (distance) P-C4' energy: -106.596 flat angles C4'-P-C4' energy: -139.778 flat angles P-C4'-P energy: -110.251 tors. eta vs tors. theta energy: -191.410 Dist. restrs. and SS energy: 2.525 (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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2098.483587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.483587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.879868 (E_RNA) where: Base-Base interactions energy: -1450.959 where: short stacking energy: -604.794 Base-Backbone interact. energy: -4.108 local terms energy: -645.812790 where: bonds (distance) C4'-P energy: -123.960 bonds (distance) P-C4' energy: -125.703 flat angles C4'-P-C4' energy: -121.177 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -177.833 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2073.961008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.961008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.967804 (E_RNA) where: Base-Base interactions energy: -1433.455 where: short stacking energy: -611.282 Base-Backbone interact. energy: -2.379 local terms energy: -640.134199 where: bonds (distance) C4'-P energy: -114.458 bonds (distance) P-C4' energy: -101.064 flat angles C4'-P-C4' energy: -140.223 flat angles P-C4'-P energy: -96.466 tors. eta vs tors. theta energy: -187.924 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1868.911047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.911047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.220973 (E_RNA) where: Base-Base interactions energy: -1294.805 where: short stacking energy: -533.044 Base-Backbone interact. energy: -2.758 local terms energy: -572.658116 where: bonds (distance) C4'-P energy: -105.288 bonds (distance) P-C4' energy: -96.940 flat angles C4'-P-C4' energy: -133.512 flat angles P-C4'-P energy: -88.532 tors. eta vs tors. theta energy: -148.386 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1837.228986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.228986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.588467 (E_RNA) where: Base-Base interactions energy: -1289.131 where: short stacking energy: -511.368 Base-Backbone interact. energy: -4.077 local terms energy: -547.381237 where: bonds (distance) C4'-P energy: -100.904 bonds (distance) P-C4' energy: -108.406 flat angles C4'-P-C4' energy: -128.930 flat angles P-C4'-P energy: -64.294 tors. eta vs tors. theta energy: -144.847 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1781.407295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.407295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.088320 (E_RNA) where: Base-Base interactions energy: -1237.051 where: short stacking energy: -509.736 Base-Backbone interact. energy: -3.118 local terms energy: -543.919158 where: bonds (distance) C4'-P energy: -112.346 bonds (distance) P-C4' energy: -101.978 flat angles C4'-P-C4' energy: -118.176 flat angles P-C4'-P energy: -76.318 tors. eta vs tors. theta energy: -135.100 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1687.004779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.806852 (E_RNA) where: Base-Base interactions energy: -1199.069 where: short stacking energy: -486.785 Base-Backbone interact. energy: -2.158 local terms energy: -488.580250 where: bonds (distance) C4'-P energy: -104.623 bonds (distance) P-C4' energy: -81.086 flat angles C4'-P-C4' energy: -109.773 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -132.253 Dist. restrs. and SS energy: 2.802 (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: 457 Temperature: 1.350000 Total energy: -1635.543270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.543270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.338631 (E_RNA) where: Base-Base interactions energy: -1153.962 where: short stacking energy: -480.775 Base-Backbone interact. energy: -1.076 local terms energy: -485.300644 where: bonds (distance) C4'-P energy: -86.716 bonds (distance) P-C4' energy: -79.628 flat angles C4'-P-C4' energy: -114.032 flat angles P-C4'-P energy: -75.659 tors. eta vs tors. theta energy: -129.266 Dist. restrs. and SS energy: 4.795 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2303.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.730306 (E_RNA) where: Base-Base interactions energy: -1577.430 where: short stacking energy: -665.285 Base-Backbone interact. energy: -1.877 local terms energy: -727.422864 where: bonds (distance) C4'-P energy: -129.084 bonds (distance) P-C4' energy: -128.134 flat angles C4'-P-C4' energy: -152.968 flat angles P-C4'-P energy: -110.923 tors. eta vs tors. theta energy: -206.313 Dist. restrs. and SS energy: 3.131 (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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2238.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.038754 (E_RNA) where: Base-Base interactions energy: -1555.635 where: short stacking energy: -689.011 Base-Backbone interact. energy: -0.993 local terms energy: -683.410398 where: bonds (distance) C4'-P energy: -122.546 bonds (distance) P-C4' energy: -111.728 flat angles C4'-P-C4' energy: -149.110 flat angles P-C4'-P energy: -89.154 tors. eta vs tors. theta energy: -210.872 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2185.977292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.977292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.429704 (E_RNA) where: Base-Base interactions energy: -1546.699 where: short stacking energy: -656.175 Base-Backbone interact. energy: -2.778 local terms energy: -637.952094 where: bonds (distance) C4'-P energy: -101.386 bonds (distance) P-C4' energy: -100.355 flat angles C4'-P-C4' energy: -138.745 flat angles P-C4'-P energy: -102.110 tors. eta vs tors. theta energy: -195.356 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2105.287635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.287635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.428272 (E_RNA) where: Base-Base interactions energy: -1456.964 where: short stacking energy: -628.167 Base-Backbone interact. energy: -1.440 local terms energy: -648.024370 where: bonds (distance) C4'-P energy: -115.943 bonds (distance) P-C4' energy: -122.347 flat angles C4'-P-C4' energy: -132.703 flat angles P-C4'-P energy: -81.045 tors. eta vs tors. theta energy: -195.987 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2076.592150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.592150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.329030 (E_RNA) where: Base-Base interactions energy: -1448.311 where: short stacking energy: -592.433 Base-Backbone interact. energy: 0.237 local terms energy: -631.254994 where: bonds (distance) C4'-P energy: -111.527 bonds (distance) P-C4' energy: -113.894 flat angles C4'-P-C4' energy: -131.522 flat angles P-C4'-P energy: -95.048 tors. eta vs tors. theta energy: -179.264 Dist. restrs. and SS energy: 2.737 (S_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: 458 Temperature: 1.150000 Total energy: -1942.989286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.477887 (E_RNA) where: Base-Base interactions energy: -1342.267 where: short stacking energy: -545.061 Base-Backbone interact. energy: -1.343 local terms energy: -602.867366 where: bonds (distance) C4'-P energy: -104.215 bonds (distance) P-C4' energy: -108.638 flat angles C4'-P-C4' energy: -130.938 flat angles P-C4'-P energy: -86.962 tors. eta vs tors. theta energy: -172.114 Dist. restrs. and SS energy: 3.489 (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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1867.666246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.666246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.625873 (E_RNA) where: Base-Base interactions energy: -1276.018 where: short stacking energy: -521.984 Base-Backbone interact. energy: -1.842 local terms energy: -591.765620 where: bonds (distance) C4'-P energy: -112.479 bonds (distance) P-C4' energy: -111.170 flat angles C4'-P-C4' energy: -134.182 flat angles P-C4'-P energy: -84.427 tors. eta vs tors. theta energy: -149.508 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1753.068769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.872820 (E_RNA) where: Base-Base interactions energy: -1228.092 where: short stacking energy: -526.325 Base-Backbone interact. energy: 3.351 local terms energy: -532.131742 where: bonds (distance) C4'-P energy: -109.042 bonds (distance) P-C4' energy: -103.484 flat angles C4'-P-C4' energy: -102.797 flat angles P-C4'-P energy: -67.226 tors. eta vs tors. theta energy: -149.582 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1703.204071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.204071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.020990 (E_RNA) where: Base-Base interactions energy: -1157.057 where: short stacking energy: -473.625 Base-Backbone interact. energy: -2.087 local terms energy: -546.876742 where: bonds (distance) C4'-P energy: -106.795 bonds (distance) P-C4' energy: -107.394 flat angles C4'-P-C4' energy: -119.701 flat angles P-C4'-P energy: -83.299 tors. eta vs tors. theta energy: -129.688 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1617.740848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.740848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.098986 (E_RNA) where: Base-Base interactions energy: -1134.196 where: short stacking energy: -477.450 Base-Backbone interact. energy: -0.614 local terms energy: -487.288425 where: bonds (distance) C4'-P energy: -104.615 bonds (distance) P-C4' energy: -95.321 flat angles C4'-P-C4' energy: -102.531 flat angles P-C4'-P energy: -72.115 tors. eta vs tors. theta energy: -112.706 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2276.439279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.439279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.815469 (E_RNA) where: Base-Base interactions energy: -1563.392 where: short stacking energy: -672.056 Base-Backbone interact. energy: -1.173 local terms energy: -713.250218 where: bonds (distance) C4'-P energy: -120.972 bonds (distance) P-C4' energy: -138.048 flat angles C4'-P-C4' energy: -148.759 flat angles P-C4'-P energy: -93.817 tors. eta vs tors. theta energy: -211.653 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2252.107389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.107389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.153747 (E_RNA) where: Base-Base interactions energy: -1547.673 where: short stacking energy: -661.910 Base-Backbone interact. energy: -4.022 local terms energy: -702.459095 where: bonds (distance) C4'-P energy: -134.465 bonds (distance) P-C4' energy: -117.066 flat angles C4'-P-C4' energy: -145.292 flat angles P-C4'-P energy: -102.722 tors. eta vs tors. theta energy: -202.914 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: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2174.866740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.866740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.247099 (E_RNA) where: Base-Base interactions energy: -1513.175 where: short stacking energy: -641.921 Base-Backbone interact. energy: 2.371 local terms energy: -665.443376 where: bonds (distance) C4'-P energy: -109.035 bonds (distance) P-C4' energy: -116.396 flat angles C4'-P-C4' energy: -146.766 flat angles P-C4'-P energy: -102.550 tors. eta vs tors. theta energy: -190.696 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2090.787136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.787136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.315725 (E_RNA) where: Base-Base interactions energy: -1465.686 where: short stacking energy: -606.975 Base-Backbone interact. energy: -2.889 local terms energy: -623.740773 where: bonds (distance) C4'-P energy: -103.637 bonds (distance) P-C4' energy: -118.685 flat angles C4'-P-C4' energy: -136.622 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -177.168 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2042.085978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.362265 (E_RNA) where: Base-Base interactions energy: -1433.334 where: short stacking energy: -592.654 Base-Backbone interact. energy: -2.532 local terms energy: -608.496882 where: bonds (distance) C4'-P energy: -90.768 bonds (distance) P-C4' energy: -124.031 flat angles C4'-P-C4' energy: -126.380 flat angles P-C4'-P energy: -91.380 tors. eta vs tors. theta energy: -175.938 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1896.091918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.091918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.014713 (E_RNA) where: Base-Base interactions energy: -1328.002 where: short stacking energy: -538.684 Base-Backbone interact. energy: -0.682 local terms energy: -570.331112 where: bonds (distance) C4'-P energy: -109.609 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -118.385 flat angles P-C4'-P energy: -73.633 tors. eta vs tors. theta energy: -166.061 Dist. restrs. and SS energy: 2.923 (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: 459 Temperature: 1.200000 Total energy: -1859.627618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.627618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.182735 (E_RNA) where: Base-Base interactions energy: -1269.994 where: short stacking energy: -538.326 Base-Backbone interact. energy: -2.656 local terms energy: -589.532949 where: bonds (distance) C4'-P energy: -115.790 bonds (distance) P-C4' energy: -115.861 flat angles C4'-P-C4' energy: -125.740 flat angles P-C4'-P energy: -75.701 tors. eta vs tors. theta energy: -156.441 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: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1778.883744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.883744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.085113 (E_RNA) where: Base-Base interactions energy: -1212.954 where: short stacking energy: -492.418 Base-Backbone interact. energy: -0.242 local terms energy: -567.889349 where: bonds (distance) C4'-P energy: -113.013 bonds (distance) P-C4' energy: -99.323 flat angles C4'-P-C4' energy: -124.068 flat angles P-C4'-P energy: -84.772 tors. eta vs tors. theta energy: -146.714 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1661.478787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.478787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.032786 (E_RNA) where: Base-Base interactions energy: -1154.981 where: short stacking energy: -483.037 Base-Backbone interact. energy: -1.148 local terms energy: -509.903809 where: bonds (distance) C4'-P energy: -86.697 bonds (distance) P-C4' energy: -102.467 flat angles C4'-P-C4' energy: -122.136 flat angles P-C4'-P energy: -62.038 tors. eta vs tors. theta energy: -136.567 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1621.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.638333 (E_RNA) where: Base-Base interactions energy: -1125.306 where: short stacking energy: -456.616 Base-Backbone interact. energy: -2.472 local terms energy: -497.860695 where: bonds (distance) C4'-P energy: -102.572 bonds (distance) P-C4' energy: -90.072 flat angles C4'-P-C4' energy: -101.954 flat angles P-C4'-P energy: -78.368 tors. eta vs tors. theta energy: -124.894 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2290.421586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.421586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.452262 (E_RNA) where: Base-Base interactions energy: -1577.890 where: short stacking energy: -652.401 Base-Backbone interact. energy: -6.193 local terms energy: -707.369107 where: bonds (distance) C4'-P energy: -136.863 bonds (distance) P-C4' energy: -121.794 flat angles C4'-P-C4' energy: -154.313 flat angles P-C4'-P energy: -93.321 tors. eta vs tors. theta energy: -201.077 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2244.511405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.511405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.574820 (E_RNA) where: Base-Base interactions energy: -1530.205 where: short stacking energy: -663.386 Base-Backbone interact. energy: -7.362 local terms energy: -709.008382 where: bonds (distance) C4'-P energy: -133.887 bonds (distance) P-C4' energy: -128.214 flat angles C4'-P-C4' energy: -145.648 flat angles P-C4'-P energy: -99.009 tors. eta vs tors. theta energy: -202.250 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2138.707436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.707436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.678000 (E_RNA) where: Base-Base interactions energy: -1474.745 where: short stacking energy: -636.602 Base-Backbone interact. energy: -2.954 local terms energy: -662.978221 where: bonds (distance) C4'-P energy: -117.303 bonds (distance) P-C4' energy: -117.451 flat angles C4'-P-C4' energy: -140.523 flat angles P-C4'-P energy: -96.957 tors. eta vs tors. theta energy: -190.745 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2138.386691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.155649 (E_RNA) where: Base-Base interactions energy: -1485.726 where: short stacking energy: -620.237 Base-Backbone interact. energy: -1.568 local terms energy: -652.861354 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -115.452 flat angles C4'-P-C4' energy: -132.828 flat angles P-C4'-P energy: -103.454 tors. eta vs tors. theta energy: -187.577 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2059.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.526598 (E_RNA) where: Base-Base interactions energy: -1444.159 where: short stacking energy: -564.081 Base-Backbone interact. energy: -1.065 local terms energy: -615.302431 where: bonds (distance) C4'-P energy: -118.887 bonds (distance) P-C4' energy: -116.355 flat angles C4'-P-C4' energy: -127.904 flat angles P-C4'-P energy: -83.431 tors. eta vs tors. theta energy: -168.726 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1910.326759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.326759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.512443 (E_RNA) where: Base-Base interactions energy: -1347.227 where: short stacking energy: -549.373 Base-Backbone interact. energy: -1.202 local terms energy: -565.083969 where: bonds (distance) C4'-P energy: -109.269 bonds (distance) P-C4' energy: -86.722 flat angles C4'-P-C4' energy: -125.577 flat angles P-C4'-P energy: -81.213 tors. eta vs tors. theta energy: -162.303 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1830.907279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.907279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.612118 (E_RNA) where: Base-Base interactions energy: -1274.605 where: short stacking energy: -548.854 Base-Backbone interact. energy: 0.269 local terms energy: -562.276845 where: bonds (distance) C4'-P energy: -85.203 bonds (distance) P-C4' energy: -102.563 flat angles C4'-P-C4' energy: -120.639 flat angles P-C4'-P energy: -94.152 tors. eta vs tors. theta energy: -159.720 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1780.682166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.682166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.685695 (E_RNA) where: Base-Base interactions energy: -1242.361 where: short stacking energy: -515.308 Base-Backbone interact. energy: -0.555 local terms energy: -542.769503 where: bonds (distance) C4'-P energy: -106.382 bonds (distance) P-C4' energy: -94.195 flat angles C4'-P-C4' energy: -120.199 flat angles P-C4'-P energy: -63.028 tors. eta vs tors. theta energy: -158.967 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1657.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.100116 (E_RNA) where: Base-Base interactions energy: -1147.030 where: short stacking energy: -469.038 Base-Backbone interact. energy: 0.033 local terms energy: -514.102751 where: bonds (distance) C4'-P energy: -97.095 bonds (distance) P-C4' energy: -93.565 flat angles C4'-P-C4' energy: -116.311 flat angles P-C4'-P energy: -85.432 tors. eta vs tors. theta energy: -121.700 Dist. restrs. and SS energy: 3.650 (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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1654.311742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.311742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.764877 (E_RNA) where: Base-Base interactions energy: -1154.991 where: short stacking energy: -457.647 Base-Backbone interact. energy: -2.504 local terms energy: -500.270310 where: bonds (distance) C4'-P energy: -99.840 bonds (distance) P-C4' energy: -97.948 flat angles C4'-P-C4' energy: -105.023 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -124.185 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2291.149982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.149982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.906970 (E_RNA) where: Base-Base interactions energy: -1579.847 where: short stacking energy: -671.097 Base-Backbone interact. energy: -1.791 local terms energy: -711.268751 where: bonds (distance) C4'-P energy: -128.085 bonds (distance) P-C4' energy: -129.197 flat angles C4'-P-C4' energy: -150.300 flat angles P-C4'-P energy: -95.843 tors. eta vs tors. theta energy: -207.843 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2234.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.364398 (E_RNA) where: Base-Base interactions energy: -1544.613 where: short stacking energy: -644.177 Base-Backbone interact. energy: -3.512 local terms energy: -689.239059 where: bonds (distance) C4'-P energy: -128.820 bonds (distance) P-C4' energy: -116.019 flat angles C4'-P-C4' energy: -137.747 flat angles P-C4'-P energy: -100.522 tors. eta vs tors. theta energy: -206.131 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2147.623433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.623433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.064788 (E_RNA) where: Base-Base interactions energy: -1497.827 where: short stacking energy: -619.834 Base-Backbone interact. energy: 1.825 local terms energy: -653.062728 where: bonds (distance) C4'-P energy: -121.457 bonds (distance) P-C4' energy: -106.540 flat angles C4'-P-C4' energy: -137.181 flat angles P-C4'-P energy: -102.831 tors. eta vs tors. theta energy: -185.054 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2126.475467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.475467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.555324 (E_RNA) where: Base-Base interactions energy: -1485.847 where: short stacking energy: -616.851 Base-Backbone interact. energy: -3.894 local terms energy: -638.813394 where: bonds (distance) C4'-P energy: -120.351 bonds (distance) P-C4' energy: -114.573 flat angles C4'-P-C4' energy: -135.804 flat angles P-C4'-P energy: -84.203 tors. eta vs tors. theta energy: -183.882 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2055.666339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.666339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.867910 (E_RNA) where: Base-Base interactions energy: -1436.407 where: short stacking energy: -593.866 Base-Backbone interact. energy: -1.248 local terms energy: -619.212192 where: bonds (distance) C4'-P energy: -95.977 bonds (distance) P-C4' energy: -127.195 flat angles C4'-P-C4' energy: -123.746 flat angles P-C4'-P energy: -92.102 tors. eta vs tors. theta energy: -180.192 Dist. restrs. and SS energy: 1.202 (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: 461 Temperature: 1.150000 Total energy: -1875.357979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.357979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.710162 (E_RNA) where: Base-Base interactions energy: -1267.112 where: short stacking energy: -540.663 Base-Backbone interact. energy: -1.381 local terms energy: -610.217809 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -121.867 flat angles C4'-P-C4' energy: -131.292 flat angles P-C4'-P energy: -86.701 tors. eta vs tors. theta energy: -157.603 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1850.425393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.425393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.102610 (E_RNA) where: Base-Base interactions energy: -1261.697 where: short stacking energy: -530.319 Base-Backbone interact. energy: -1.430 local terms energy: -592.976225 where: bonds (distance) C4'-P energy: -114.148 bonds (distance) P-C4' energy: -117.715 flat angles C4'-P-C4' energy: -132.140 flat angles P-C4'-P energy: -80.037 tors. eta vs tors. theta energy: -148.937 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1741.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.206563 (E_RNA) where: Base-Base interactions energy: -1215.903 where: short stacking energy: -501.755 Base-Backbone interact. energy: -1.070 local terms energy: -529.234220 where: bonds (distance) C4'-P energy: -81.730 bonds (distance) P-C4' energy: -101.618 flat angles C4'-P-C4' energy: -134.677 flat angles P-C4'-P energy: -64.255 tors. eta vs tors. theta energy: -146.954 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1708.236173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.236173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.206014 (E_RNA) where: Base-Base interactions energy: -1189.953 where: short stacking energy: -489.581 Base-Backbone interact. energy: 2.633 local terms energy: -522.885881 where: bonds (distance) C4'-P energy: -106.028 bonds (distance) P-C4' energy: -91.833 flat angles C4'-P-C4' energy: -123.129 flat angles P-C4'-P energy: -76.469 tors. eta vs tors. theta energy: -125.428 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1658.215855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.215855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.010893 (E_RNA) where: Base-Base interactions energy: -1174.464 where: short stacking energy: -482.392 Base-Backbone interact. energy: -0.742 local terms energy: -486.805394 where: bonds (distance) C4'-P energy: -85.703 bonds (distance) P-C4' energy: -98.456 flat angles C4'-P-C4' energy: -113.827 flat angles P-C4'-P energy: -57.928 tors. eta vs tors. theta energy: -130.892 Dist. restrs. and SS energy: 3.795 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2322.588864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.588864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.992385 (E_RNA) where: Base-Base interactions energy: -1603.668 where: short stacking energy: -673.464 Base-Backbone interact. energy: -0.820 local terms energy: -719.504410 where: bonds (distance) C4'-P energy: -119.165 bonds (distance) P-C4' energy: -126.627 flat angles C4'-P-C4' energy: -144.844 flat angles P-C4'-P energy: -116.608 tors. eta vs tors. theta energy: -212.260 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2225.540088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.540088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.047672 (E_RNA) where: Base-Base interactions energy: -1564.884 where: short stacking energy: -667.133 Base-Backbone interact. energy: -1.677 local terms energy: -660.486452 where: bonds (distance) C4'-P energy: -110.067 bonds (distance) P-C4' energy: -124.140 flat angles C4'-P-C4' energy: -137.004 flat angles P-C4'-P energy: -92.844 tors. eta vs tors. theta energy: -196.431 Dist. restrs. and SS energy: 1.508 (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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2154.128028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.128028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.314097 (E_RNA) where: Base-Base interactions energy: -1478.583 where: short stacking energy: -612.979 Base-Backbone interact. energy: -1.644 local terms energy: -676.087398 where: bonds (distance) C4'-P energy: -119.263 bonds (distance) P-C4' energy: -132.679 flat angles C4'-P-C4' energy: -140.839 flat angles P-C4'-P energy: -90.457 tors. eta vs tors. theta energy: -192.849 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2114.160381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.160381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.538441 (E_RNA) where: Base-Base interactions energy: -1468.665 where: short stacking energy: -632.522 Base-Backbone interact. energy: 1.210 local terms energy: -649.083689 where: bonds (distance) C4'-P energy: -129.990 bonds (distance) P-C4' energy: -101.695 flat angles C4'-P-C4' energy: -142.664 flat angles P-C4'-P energy: -84.918 tors. eta vs tors. theta energy: -189.816 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2064.345453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.345453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.235358 (E_RNA) where: Base-Base interactions energy: -1435.244 where: short stacking energy: -599.424 Base-Backbone interact. energy: -2.757 local terms energy: -628.234303 where: bonds (distance) C4'-P energy: -104.308 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -123.015 flat angles P-C4'-P energy: -89.128 tors. eta vs tors. theta energy: -190.171 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1873.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.932861 (E_RNA) where: Base-Base interactions energy: -1290.800 where: short stacking energy: -572.628 Base-Backbone interact. energy: 0.133 local terms energy: -585.266525 where: bonds (distance) C4'-P energy: -98.896 bonds (distance) P-C4' energy: -112.493 flat angles C4'-P-C4' energy: -135.021 flat angles P-C4'-P energy: -77.243 tors. eta vs tors. theta energy: -161.614 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1832.174677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.174677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.845814 (E_RNA) where: Base-Base interactions energy: -1261.374 where: short stacking energy: -511.978 Base-Backbone interact. energy: -2.679 local terms energy: -570.792735 where: bonds (distance) C4'-P energy: -120.819 bonds (distance) P-C4' energy: -109.627 flat angles C4'-P-C4' energy: -125.924 flat angles P-C4'-P energy: -81.203 tors. eta vs tors. theta energy: -133.219 Dist. restrs. and SS energy: 2.671 (S_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: 462 Temperature: 1.250000 Total energy: -1744.447139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.447139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.869906 (E_RNA) where: Base-Base interactions energy: -1214.159 where: short stacking energy: -502.120 Base-Backbone interact. energy: -1.629 local terms energy: -531.081997 where: bonds (distance) C4'-P energy: -94.909 bonds (distance) P-C4' energy: -96.352 flat angles C4'-P-C4' energy: -127.252 flat angles P-C4'-P energy: -70.237 tors. eta vs tors. theta energy: -142.332 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: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1726.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.897803 (E_RNA) where: Base-Base interactions energy: -1212.059 where: short stacking energy: -483.353 Base-Backbone interact. energy: -1.827 local terms energy: -518.012006 where: bonds (distance) C4'-P energy: -110.633 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -112.802 flat angles P-C4'-P energy: -81.166 tors. eta vs tors. theta energy: -139.361 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1649.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.382507 (E_RNA) where: Base-Base interactions energy: -1140.840 where: short stacking energy: -479.641 Base-Backbone interact. energy: 1.897 local terms energy: -513.439733 where: bonds (distance) C4'-P energy: -105.245 bonds (distance) P-C4' energy: -92.309 flat angles C4'-P-C4' energy: -112.166 flat angles P-C4'-P energy: -70.959 tors. eta vs tors. theta energy: -132.761 Dist. restrs. and SS energy: 3.232 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2320.804539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.804539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.710085 (E_RNA) where: Base-Base interactions energy: -1611.586 where: short stacking energy: -669.441 Base-Backbone interact. energy: -4.245 local terms energy: -706.879454 where: bonds (distance) C4'-P energy: -116.161 bonds (distance) P-C4' energy: -132.861 flat angles C4'-P-C4' energy: -136.759 flat angles P-C4'-P energy: -111.683 tors. eta vs tors. theta energy: -209.416 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2223.374826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.374826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.137060 (E_RNA) where: Base-Base interactions energy: -1525.110 where: short stacking energy: -649.624 Base-Backbone interact. energy: -3.873 local terms energy: -697.154164 where: bonds (distance) C4'-P energy: -118.738 bonds (distance) P-C4' energy: -129.756 flat angles C4'-P-C4' energy: -147.671 flat angles P-C4'-P energy: -104.362 tors. eta vs tors. theta energy: -196.627 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2166.188375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.188375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.734384 (E_RNA) where: Base-Base interactions energy: -1521.665 where: short stacking energy: -632.327 Base-Backbone interact. energy: -3.148 local terms energy: -642.921431 where: bonds (distance) C4'-P energy: -124.964 bonds (distance) P-C4' energy: -116.139 flat angles C4'-P-C4' energy: -133.600 flat angles P-C4'-P energy: -78.927 tors. eta vs tors. theta energy: -189.291 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2059.157006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.157006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.372617 (E_RNA) where: Base-Base interactions energy: -1437.055 where: short stacking energy: -613.225 Base-Backbone interact. energy: -1.844 local terms energy: -621.473583 where: bonds (distance) C4'-P energy: -122.905 bonds (distance) P-C4' energy: -97.887 flat angles C4'-P-C4' energy: -131.095 flat angles P-C4'-P energy: -90.545 tors. eta vs tors. theta energy: -179.041 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2039.641806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.641806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.028490 (E_RNA) where: Base-Base interactions energy: -1398.378 where: short stacking energy: -597.529 Base-Backbone interact. energy: -0.639 local terms energy: -643.011957 where: bonds (distance) C4'-P energy: -113.313 bonds (distance) P-C4' energy: -111.008 flat angles C4'-P-C4' energy: -133.496 flat angles P-C4'-P energy: -90.429 tors. eta vs tors. theta energy: -194.766 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1900.332832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.332832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.878841 (E_RNA) where: Base-Base interactions energy: -1318.282 where: short stacking energy: -573.564 Base-Backbone interact. energy: -2.916 local terms energy: -583.681160 where: bonds (distance) C4'-P energy: -117.899 bonds (distance) P-C4' energy: -109.665 flat angles C4'-P-C4' energy: -113.604 flat angles P-C4'-P energy: -76.626 tors. eta vs tors. theta energy: -165.887 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1828.466808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.466808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.860920 (E_RNA) where: Base-Base interactions energy: -1288.662 where: short stacking energy: -554.493 Base-Backbone interact. energy: -1.197 local terms energy: -541.002046 where: bonds (distance) C4'-P energy: -98.193 bonds (distance) P-C4' energy: -95.710 flat angles C4'-P-C4' energy: -118.681 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -144.557 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1751.916889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.804376 (E_RNA) where: Base-Base interactions energy: -1222.292 where: short stacking energy: -491.356 Base-Backbone interact. energy: -1.301 local terms energy: -530.211558 where: bonds (distance) C4'-P energy: -99.653 bonds (distance) P-C4' energy: -95.454 flat angles C4'-P-C4' energy: -114.705 flat angles P-C4'-P energy: -78.836 tors. eta vs tors. theta energy: -141.563 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: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1771.689511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.689511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.110918 (E_RNA) where: Base-Base interactions energy: -1255.884 where: short stacking energy: -535.106 Base-Backbone interact. energy: 0.139 local terms energy: -520.366024 where: bonds (distance) C4'-P energy: -84.611 bonds (distance) P-C4' energy: -88.509 flat angles C4'-P-C4' energy: -120.714 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1653.709712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.709712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.465094 (E_RNA) where: Base-Base interactions energy: -1142.489 where: short stacking energy: -464.712 Base-Backbone interact. energy: -2.862 local terms energy: -517.114810 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -103.371 flat angles C4'-P-C4' energy: -117.122 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -136.651 Dist. restrs. and SS energy: 8.755 (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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2319.827363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.128802 (E_RNA) where: Base-Base interactions energy: -1618.398 where: short stacking energy: -678.113 Base-Backbone interact. energy: -0.038 local terms energy: -703.693124 where: bonds (distance) C4'-P energy: -128.718 bonds (distance) P-C4' energy: -124.105 flat angles C4'-P-C4' energy: -144.899 flat angles P-C4'-P energy: -107.201 tors. eta vs tors. theta energy: -198.770 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2235.159695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.159695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.126020 (E_RNA) where: Base-Base interactions energy: -1560.114 where: short stacking energy: -661.958 Base-Backbone interact. energy: 0.780 local terms energy: -676.792214 where: bonds (distance) C4'-P energy: -102.866 bonds (distance) P-C4' energy: -124.455 flat angles C4'-P-C4' energy: -147.453 flat angles P-C4'-P energy: -100.591 tors. eta vs tors. theta energy: -201.427 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: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2181.092912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.092912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.477541 (E_RNA) where: Base-Base interactions energy: -1524.372 where: short stacking energy: -640.314 Base-Backbone interact. energy: -3.405 local terms energy: -655.700648 where: bonds (distance) C4'-P energy: -125.885 bonds (distance) P-C4' energy: -108.745 flat angles C4'-P-C4' energy: -128.208 flat angles P-C4'-P energy: -93.676 tors. eta vs tors. theta energy: -199.187 Dist. restrs. and SS energy: 2.385 (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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2085.546500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.546500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.779834 (E_RNA) where: Base-Base interactions energy: -1439.658 where: short stacking energy: -616.803 Base-Backbone interact. energy: -4.161 local terms energy: -643.960822 where: bonds (distance) C4'-P energy: -107.913 bonds (distance) P-C4' energy: -118.522 flat angles C4'-P-C4' energy: -140.892 flat angles P-C4'-P energy: -90.214 tors. eta vs tors. theta energy: -186.420 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2075.995477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.995477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.429974 (E_RNA) where: Base-Base interactions energy: -1452.793 where: short stacking energy: -620.846 Base-Backbone interact. energy: -3.386 local terms energy: -621.250560 where: bonds (distance) C4'-P energy: -126.280 bonds (distance) P-C4' energy: -110.658 flat angles C4'-P-C4' energy: -110.711 flat angles P-C4'-P energy: -76.914 tors. eta vs tors. theta energy: -196.688 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1914.340137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.340137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.398421 (E_RNA) where: Base-Base interactions energy: -1314.686 where: short stacking energy: -550.771 Base-Backbone interact. energy: -2.834 local terms energy: -599.879006 where: bonds (distance) C4'-P energy: -113.775 bonds (distance) P-C4' energy: -111.751 flat angles C4'-P-C4' energy: -115.983 flat angles P-C4'-P energy: -90.527 tors. eta vs tors. theta energy: -167.843 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1803.906655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.906655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.338293 (E_RNA) where: Base-Base interactions energy: -1230.668 where: short stacking energy: -517.803 Base-Backbone interact. energy: -4.270 local terms energy: -571.400315 where: bonds (distance) C4'-P energy: -116.838 bonds (distance) P-C4' energy: -113.235 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -85.253 tors. eta vs tors. theta energy: -136.750 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1783.843328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.843328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.487645 (E_RNA) where: Base-Base interactions energy: -1236.796 where: short stacking energy: -495.652 Base-Backbone interact. energy: -1.774 local terms energy: -547.917798 where: bonds (distance) C4'-P energy: -110.522 bonds (distance) P-C4' energy: -117.166 flat angles C4'-P-C4' energy: -125.159 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -131.207 Dist. restrs. and SS energy: 2.644 (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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1739.121754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.121754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.370297 (E_RNA) where: Base-Base interactions energy: -1219.187 where: short stacking energy: -507.481 Base-Backbone interact. energy: -1.702 local terms energy: -520.481118 where: bonds (distance) C4'-P energy: -94.986 bonds (distance) P-C4' energy: -89.256 flat angles C4'-P-C4' energy: -131.590 flat angles P-C4'-P energy: -66.140 tors. eta vs tors. theta energy: -138.509 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: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1640.574572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.574572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.012380 (E_RNA) where: Base-Base interactions energy: -1140.053 where: short stacking energy: -459.595 Base-Backbone interact. energy: 2.366 local terms energy: -506.325257 where: bonds (distance) C4'-P energy: -97.380 bonds (distance) P-C4' energy: -81.134 flat angles C4'-P-C4' energy: -111.569 flat angles P-C4'-P energy: -79.679 tors. eta vs tors. theta energy: -136.563 Dist. restrs. and SS energy: 3.438 (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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2343.687031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.687031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.226953 (E_RNA) where: Base-Base interactions energy: -1627.409 where: short stacking energy: -709.792 Base-Backbone interact. energy: -2.039 local terms energy: -715.778831 where: bonds (distance) C4'-P energy: -124.658 bonds (distance) P-C4' energy: -131.751 flat angles C4'-P-C4' energy: -149.970 flat angles P-C4'-P energy: -98.664 tors. eta vs tors. theta energy: -210.736 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2234.242114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.242114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.476344 (E_RNA) where: Base-Base interactions energy: -1555.292 where: short stacking energy: -681.359 Base-Backbone interact. energy: -2.235 local terms energy: -677.949406 where: bonds (distance) C4'-P energy: -113.301 bonds (distance) P-C4' energy: -118.679 flat angles C4'-P-C4' energy: -150.467 flat angles P-C4'-P energy: -94.002 tors. eta vs tors. theta energy: -201.501 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2186.132590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.132590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.943534 (E_RNA) where: Base-Base interactions energy: -1520.787 where: short stacking energy: -626.822 Base-Backbone interact. energy: -1.710 local terms energy: -665.446993 where: bonds (distance) C4'-P energy: -122.614 bonds (distance) P-C4' energy: -122.940 flat angles C4'-P-C4' energy: -145.690 flat angles P-C4'-P energy: -85.768 tors. eta vs tors. theta energy: -188.435 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2111.191880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.191880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.296509 (E_RNA) where: Base-Base interactions energy: -1460.498 where: short stacking energy: -636.720 Base-Backbone interact. energy: -3.388 local terms energy: -650.409994 where: bonds (distance) C4'-P energy: -113.202 bonds (distance) P-C4' energy: -110.587 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -83.197 tors. eta vs tors. theta energy: -200.518 Dist. restrs. and SS energy: 3.105 (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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2017.417866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.417866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.759116 (E_RNA) where: Base-Base interactions energy: -1417.232 where: short stacking energy: -570.982 Base-Backbone interact. energy: -1.896 local terms energy: -599.631274 where: bonds (distance) C4'-P energy: -119.555 bonds (distance) P-C4' energy: -84.815 flat angles C4'-P-C4' energy: -138.960 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -168.402 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1920.306702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.409467 (E_RNA) where: Base-Base interactions energy: -1335.922 where: short stacking energy: -550.679 Base-Backbone interact. energy: 0.849 local terms energy: -588.336273 where: bonds (distance) C4'-P energy: -108.739 bonds (distance) P-C4' energy: -117.633 flat angles C4'-P-C4' energy: -125.626 flat angles P-C4'-P energy: -77.430 tors. eta vs tors. theta energy: -158.908 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1855.280015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.280015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.362071 (E_RNA) where: Base-Base interactions energy: -1290.330 where: short stacking energy: -549.931 Base-Backbone interact. energy: -3.780 local terms energy: -563.252112 where: bonds (distance) C4'-P energy: -103.878 bonds (distance) P-C4' energy: -94.620 flat angles C4'-P-C4' energy: -133.901 flat angles P-C4'-P energy: -79.811 tors. eta vs tors. theta energy: -151.043 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1781.862707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.862707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.878518 (E_RNA) where: Base-Base interactions energy: -1224.565 where: short stacking energy: -510.039 Base-Backbone interact. energy: -0.204 local terms energy: -559.109848 where: bonds (distance) C4'-P energy: -97.423 bonds (distance) P-C4' energy: -113.120 flat angles C4'-P-C4' energy: -128.217 flat angles P-C4'-P energy: -61.289 tors. eta vs tors. theta energy: -159.060 Dist. restrs. and SS energy: 2.016 (S_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: 465 Temperature: 1.300000 Total energy: -1666.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.603185 (E_RNA) where: Base-Base interactions energy: -1182.770 where: short stacking energy: -482.518 Base-Backbone interact. energy: -1.791 local terms energy: -484.042144 where: bonds (distance) C4'-P energy: -88.324 bonds (distance) P-C4' energy: -96.686 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -65.910 tors. eta vs tors. theta energy: -132.728 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1605.375609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.375609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.755276 (E_RNA) where: Base-Base interactions energy: -1108.181 where: short stacking energy: -463.615 Base-Backbone interact. energy: -0.628 local terms energy: -505.946189 where: bonds (distance) C4'-P energy: -96.917 bonds (distance) P-C4' energy: -98.932 flat angles C4'-P-C4' energy: -111.141 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -120.446 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2329.764903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.764903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.664285 (E_RNA) where: Base-Base interactions energy: -1622.948 where: short stacking energy: -675.552 Base-Backbone interact. energy: -1.984 local terms energy: -706.732432 where: bonds (distance) C4'-P energy: -120.372 bonds (distance) P-C4' energy: -119.525 flat angles C4'-P-C4' energy: -146.191 flat angles P-C4'-P energy: -104.620 tors. eta vs tors. theta energy: -216.025 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2251.219345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.219345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.292045 (E_RNA) where: Base-Base interactions energy: -1567.577 where: short stacking energy: -658.413 Base-Backbone interact. energy: -4.253 local terms energy: -681.462142 where: bonds (distance) C4'-P energy: -123.152 bonds (distance) P-C4' energy: -125.292 flat angles C4'-P-C4' energy: -153.246 flat angles P-C4'-P energy: -90.891 tors. eta vs tors. theta energy: -188.881 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2193.195426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.195426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.765819 (E_RNA) where: Base-Base interactions energy: -1563.544 where: short stacking energy: -641.868 Base-Backbone interact. energy: -3.803 local terms energy: -627.418675 where: bonds (distance) C4'-P energy: -113.289 bonds (distance) P-C4' energy: -103.361 flat angles C4'-P-C4' energy: -130.411 flat angles P-C4'-P energy: -93.010 tors. eta vs tors. theta energy: -187.348 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2075.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.303794 (E_RNA) where: Base-Base interactions energy: -1429.793 where: short stacking energy: -610.417 Base-Backbone interact. energy: -3.206 local terms energy: -644.304907 where: bonds (distance) C4'-P energy: -106.791 bonds (distance) P-C4' energy: -120.544 flat angles C4'-P-C4' energy: -132.674 flat angles P-C4'-P energy: -90.824 tors. eta vs tors. theta energy: -193.471 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2045.112984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.112984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.915717 (E_RNA) where: Base-Base interactions energy: -1417.636 where: short stacking energy: -594.879 Base-Backbone interact. energy: -2.741 local terms energy: -626.538951 where: bonds (distance) C4'-P energy: -125.065 bonds (distance) P-C4' energy: -112.824 flat angles C4'-P-C4' energy: -119.445 flat angles P-C4'-P energy: -90.983 tors. eta vs tors. theta energy: -178.221 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1911.642222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.642222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.480705 (E_RNA) where: Base-Base interactions energy: -1326.353 where: short stacking energy: -542.430 Base-Backbone interact. energy: 0.537 local terms energy: -587.664930 where: bonds (distance) C4'-P energy: -108.442 bonds (distance) P-C4' energy: -109.335 flat angles C4'-P-C4' energy: -128.834 flat angles P-C4'-P energy: -85.856 tors. eta vs tors. theta energy: -155.197 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1847.901715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.901715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.603995 (E_RNA) where: Base-Base interactions energy: -1269.601 where: short stacking energy: -523.201 Base-Backbone interact. energy: 0.415 local terms energy: -581.417544 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -121.288 flat angles C4'-P-C4' energy: -130.751 flat angles P-C4'-P energy: -61.788 tors. eta vs tors. theta energy: -152.109 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1777.790421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.790421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.271349 (E_RNA) where: Base-Base interactions energy: -1219.663 where: short stacking energy: -526.283 Base-Backbone interact. energy: -2.304 local terms energy: -559.303927 where: bonds (distance) C4'-P energy: -111.526 bonds (distance) P-C4' energy: -92.355 flat angles C4'-P-C4' energy: -117.923 flat angles P-C4'-P energy: -85.213 tors. eta vs tors. theta energy: -152.287 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1683.811544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.811544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.408395 (E_RNA) where: Base-Base interactions energy: -1171.472 where: short stacking energy: -473.259 Base-Backbone interact. energy: 2.600 local terms energy: -517.535999 where: bonds (distance) C4'-P energy: -92.594 bonds (distance) P-C4' energy: -104.444 flat angles C4'-P-C4' energy: -118.724 flat angles P-C4'-P energy: -66.914 tors. eta vs tors. theta energy: -134.860 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1665.174966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.174966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.328452 (E_RNA) where: Base-Base interactions energy: -1148.240 where: short stacking energy: -470.217 Base-Backbone interact. energy: 4.160 local terms energy: -526.248822 where: bonds (distance) C4'-P energy: -113.294 bonds (distance) P-C4' energy: -99.727 flat angles C4'-P-C4' energy: -120.611 flat angles P-C4'-P energy: -65.351 tors. eta vs tors. theta energy: -127.267 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: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2334.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.717156 (E_RNA) where: Base-Base interactions energy: -1614.837 where: short stacking energy: -693.359 Base-Backbone interact. energy: -2.677 local terms energy: -719.203170 where: bonds (distance) C4'-P energy: -132.111 bonds (distance) P-C4' energy: -135.196 flat angles C4'-P-C4' energy: -141.701 flat angles P-C4'-P energy: -98.987 tors. eta vs tors. theta energy: -211.207 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2255.936040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.936040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.775706 (E_RNA) where: Base-Base interactions energy: -1575.155 where: short stacking energy: -678.963 Base-Backbone interact. energy: -5.490 local terms energy: -677.131257 where: bonds (distance) C4'-P energy: -106.601 bonds (distance) P-C4' energy: -118.805 flat angles C4'-P-C4' energy: -138.314 flat angles P-C4'-P energy: -110.283 tors. eta vs tors. theta energy: -203.127 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2182.691282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.691282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.687584 (E_RNA) where: Base-Base interactions energy: -1506.006 where: short stacking energy: -651.951 Base-Backbone interact. energy: -0.612 local terms energy: -678.069257 where: bonds (distance) C4'-P energy: -114.332 bonds (distance) P-C4' energy: -116.144 flat angles C4'-P-C4' energy: -144.598 flat angles P-C4'-P energy: -102.279 tors. eta vs tors. theta energy: -200.716 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2060.913523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.913523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.067670 (E_RNA) where: Base-Base interactions energy: -1449.159 where: short stacking energy: -609.676 Base-Backbone interact. energy: -0.841 local terms energy: -612.067406 where: bonds (distance) C4'-P energy: -122.427 bonds (distance) P-C4' energy: -117.771 flat angles C4'-P-C4' energy: -121.954 flat angles P-C4'-P energy: -69.290 tors. eta vs tors. theta energy: -180.626 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1986.204568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.204568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.806472 (E_RNA) where: Base-Base interactions energy: -1354.952 where: short stacking energy: -590.908 Base-Backbone interact. energy: 0.109 local terms energy: -633.962935 where: bonds (distance) C4'-P energy: -105.058 bonds (distance) P-C4' energy: -115.165 flat angles C4'-P-C4' energy: -132.838 flat angles P-C4'-P energy: -97.798 tors. eta vs tors. theta energy: -183.104 Dist. restrs. and SS energy: 2.602 (S_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: 467 Temperature: 1.150000 Total energy: -1902.327842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.327842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.363259 (E_RNA) where: Base-Base interactions energy: -1310.181 where: short stacking energy: -556.263 Base-Backbone interact. energy: -1.099 local terms energy: -596.083032 where: bonds (distance) C4'-P energy: -116.061 bonds (distance) P-C4' energy: -115.284 flat angles C4'-P-C4' energy: -128.913 flat angles P-C4'-P energy: -75.761 tors. eta vs tors. theta energy: -160.064 Dist. restrs. and SS energy: 5.035 (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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1813.251031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.251031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.764366 (E_RNA) where: Base-Base interactions energy: -1264.611 where: short stacking energy: -539.688 Base-Backbone interact. energy: -0.666 local terms energy: -552.487116 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -93.143 flat angles C4'-P-C4' energy: -124.215 flat angles P-C4'-P energy: -87.957 tors. eta vs tors. theta energy: -153.908 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1771.102172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.102172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.018008 (E_RNA) where: Base-Base interactions energy: -1251.439 where: short stacking energy: -536.972 Base-Backbone interact. energy: -0.505 local terms energy: -523.074193 where: bonds (distance) C4'-P energy: -97.669 bonds (distance) P-C4' energy: -112.491 flat angles C4'-P-C4' energy: -102.621 flat angles P-C4'-P energy: -60.330 tors. eta vs tors. theta energy: -149.963 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1707.733378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.733378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.687873 (E_RNA) where: Base-Base interactions energy: -1201.461 where: short stacking energy: -490.862 Base-Backbone interact. energy: 3.007 local terms energy: -513.233138 where: bonds (distance) C4'-P energy: -81.828 bonds (distance) P-C4' energy: -120.559 flat angles C4'-P-C4' energy: -108.678 flat angles P-C4'-P energy: -68.394 tors. eta vs tors. theta energy: -133.773 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1673.494260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.494260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.954509 (E_RNA) where: Base-Base interactions energy: -1187.357 where: short stacking energy: -473.924 Base-Backbone interact. energy: -1.024 local terms energy: -489.573842 where: bonds (distance) C4'-P energy: -102.940 bonds (distance) P-C4' energy: -97.880 flat angles C4'-P-C4' energy: -111.946 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -126.623 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2311.179122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.179122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.195188 (E_RNA) where: Base-Base interactions energy: -1595.041 where: short stacking energy: -667.514 Base-Backbone interact. energy: -2.376 local terms energy: -714.777620 where: bonds (distance) C4'-P energy: -127.345 bonds (distance) P-C4' energy: -130.231 flat angles C4'-P-C4' energy: -149.462 flat angles P-C4'-P energy: -105.205 tors. eta vs tors. theta energy: -202.535 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2270.047401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.047401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.903262 (E_RNA) where: Base-Base interactions energy: -1581.524 where: short stacking energy: -675.653 Base-Backbone interact. energy: -3.145 local terms energy: -687.234131 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -112.795 flat angles C4'-P-C4' energy: -144.896 flat angles P-C4'-P energy: -101.299 tors. eta vs tors. theta energy: -209.703 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2167.212554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.212554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.984218 (E_RNA) where: Base-Base interactions energy: -1493.937 where: short stacking energy: -637.037 Base-Backbone interact. energy: -1.376 local terms energy: -673.671875 where: bonds (distance) C4'-P energy: -118.537 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -139.448 flat angles P-C4'-P energy: -90.466 tors. eta vs tors. theta energy: -195.702 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: 468 Temperature: 1.050000 Total energy: -2089.579104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.579104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.082263 (E_RNA) where: Base-Base interactions energy: -1445.850 where: short stacking energy: -615.276 Base-Backbone interact. energy: -1.750 local terms energy: -643.481534 where: bonds (distance) C4'-P energy: -108.243 bonds (distance) P-C4' energy: -120.689 flat angles C4'-P-C4' energy: -140.705 flat angles P-C4'-P energy: -90.931 tors. eta vs tors. theta energy: -182.913 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1996.820526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.820526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.903051 (E_RNA) where: Base-Base interactions energy: -1384.607 where: short stacking energy: -564.390 Base-Backbone interact. energy: -2.476 local terms energy: -610.819901 where: bonds (distance) C4'-P energy: -105.771 bonds (distance) P-C4' energy: -118.515 flat angles C4'-P-C4' energy: -133.362 flat angles P-C4'-P energy: -85.162 tors. eta vs tors. theta energy: -168.010 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1909.706049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.706049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.446389 (E_RNA) where: Base-Base interactions energy: -1336.081 where: short stacking energy: -551.373 Base-Backbone interact. energy: -1.225 local terms energy: -576.140329 where: bonds (distance) C4'-P energy: -105.095 bonds (distance) P-C4' energy: -105.631 flat angles C4'-P-C4' energy: -127.311 flat angles P-C4'-P energy: -74.585 tors. eta vs tors. theta energy: -163.518 Dist. restrs. and SS energy: 3.740 (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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1815.908733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.908733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.075529 (E_RNA) where: Base-Base interactions energy: -1251.797 where: short stacking energy: -541.536 Base-Backbone interact. energy: -2.219 local terms energy: -564.059410 where: bonds (distance) C4'-P energy: -95.114 bonds (distance) P-C4' energy: -103.668 flat angles C4'-P-C4' energy: -118.478 flat angles P-C4'-P energy: -91.347 tors. eta vs tors. theta energy: -155.452 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1790.996235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.917772 (E_RNA) where: Base-Base interactions energy: -1216.901 where: short stacking energy: -509.018 Base-Backbone interact. energy: 4.340 local terms energy: -581.356653 where: bonds (distance) C4'-P energy: -105.434 bonds (distance) P-C4' energy: -112.988 flat angles C4'-P-C4' energy: -120.521 flat angles P-C4'-P energy: -81.029 tors. eta vs tors. theta energy: -161.385 Dist. restrs. and SS energy: 2.922 (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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1725.963782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.963782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.221316 (E_RNA) where: Base-Base interactions energy: -1218.255 where: short stacking energy: -498.140 Base-Backbone interact. energy: -3.228 local terms energy: -506.738768 where: bonds (distance) C4'-P energy: -86.363 bonds (distance) P-C4' energy: -115.738 flat angles C4'-P-C4' energy: -109.985 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -137.140 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1704.005589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.005589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.676982 (E_RNA) where: Base-Base interactions energy: -1186.154 where: short stacking energy: -487.079 Base-Backbone interact. energy: -2.593 local terms energy: -519.930421 where: bonds (distance) C4'-P energy: -95.608 bonds (distance) P-C4' energy: -94.424 flat angles C4'-P-C4' energy: -121.438 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -135.652 Dist. restrs. and SS energy: 4.671 (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: 469 Temperature: 0.900000 Total energy: -2300.217976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.217976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.523193 (E_RNA) where: Base-Base interactions energy: -1585.823 where: short stacking energy: -673.175 Base-Backbone interact. energy: -2.607 local terms energy: -713.093648 where: bonds (distance) C4'-P energy: -126.046 bonds (distance) P-C4' energy: -135.045 flat angles C4'-P-C4' energy: -149.638 flat angles P-C4'-P energy: -101.264 tors. eta vs tors. theta energy: -201.101 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2247.658323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.658323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.541070 (E_RNA) where: Base-Base interactions energy: -1583.449 where: short stacking energy: -660.391 Base-Backbone interact. energy: 1.431 local terms energy: -667.523085 where: bonds (distance) C4'-P energy: -109.121 bonds (distance) P-C4' energy: -129.897 flat angles C4'-P-C4' energy: -136.390 flat angles P-C4'-P energy: -89.268 tors. eta vs tors. theta energy: -202.848 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2150.525117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.525117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.336049 (E_RNA) where: Base-Base interactions energy: -1478.438 where: short stacking energy: -648.821 Base-Backbone interact. energy: -2.335 local terms energy: -671.562878 where: bonds (distance) C4'-P energy: -108.331 bonds (distance) P-C4' energy: -137.321 flat angles C4'-P-C4' energy: -139.267 flat angles P-C4'-P energy: -89.324 tors. eta vs tors. theta energy: -197.319 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2094.457932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.457932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.670380 (E_RNA) where: Base-Base interactions energy: -1441.960 where: short stacking energy: -609.030 Base-Backbone interact. energy: -4.170 local terms energy: -649.540644 where: bonds (distance) C4'-P energy: -112.781 bonds (distance) P-C4' energy: -127.434 flat angles C4'-P-C4' energy: -139.538 flat angles P-C4'-P energy: -84.812 tors. eta vs tors. theta energy: -184.976 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2005.771069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.771069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.112076 (E_RNA) where: Base-Base interactions energy: -1378.988 where: short stacking energy: -585.672 Base-Backbone interact. energy: -1.466 local terms energy: -627.658404 where: bonds (distance) C4'-P energy: -109.381 bonds (distance) P-C4' energy: -124.172 flat angles C4'-P-C4' energy: -133.715 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -184.838 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1912.913388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.913388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.795623 (E_RNA) where: Base-Base interactions energy: -1352.321 where: short stacking energy: -541.907 Base-Backbone interact. energy: 1.164 local terms energy: -563.638326 where: bonds (distance) C4'-P energy: -122.164 bonds (distance) P-C4' energy: -103.072 flat angles C4'-P-C4' energy: -101.065 flat angles P-C4'-P energy: -77.982 tors. eta vs tors. theta energy: -159.355 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1818.175092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.175092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.005727 (E_RNA) where: Base-Base interactions energy: -1276.406 where: short stacking energy: -522.829 Base-Backbone interact. energy: -1.298 local terms energy: -544.301008 where: bonds (distance) C4'-P energy: -99.447 bonds (distance) P-C4' energy: -96.046 flat angles C4'-P-C4' energy: -126.702 flat angles P-C4'-P energy: -70.746 tors. eta vs tors. theta energy: -151.360 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1798.485358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.485358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.916701 (E_RNA) where: Base-Base interactions energy: -1256.730 where: short stacking energy: -511.467 Base-Backbone interact. energy: -3.007 local terms energy: -541.179115 where: bonds (distance) C4'-P energy: -106.732 bonds (distance) P-C4' energy: -107.584 flat angles C4'-P-C4' energy: -117.280 flat angles P-C4'-P energy: -78.783 tors. eta vs tors. theta energy: -130.800 Dist. restrs. and SS energy: 2.431 (S_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: 469 Temperature: 1.300000 Total energy: -1749.501204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.501204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.466633 (E_RNA) where: Base-Base interactions energy: -1214.054 where: short stacking energy: -506.411 Base-Backbone interact. energy: -4.062 local terms energy: -533.350348 where: bonds (distance) C4'-P energy: -87.672 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -121.099 flat angles P-C4'-P energy: -80.644 tors. eta vs tors. theta energy: -144.696 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1684.635709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.635709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.205646 (E_RNA) where: Base-Base interactions energy: -1143.799 where: short stacking energy: -480.820 Base-Backbone interact. energy: -3.242 local terms energy: -542.164537 where: bonds (distance) C4'-P energy: -84.021 bonds (distance) P-C4' energy: -101.114 flat angles C4'-P-C4' energy: -130.757 flat angles P-C4'-P energy: -80.308 tors. eta vs tors. theta energy: -145.965 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2327.457876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.457876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.869414 (E_RNA) where: Base-Base interactions energy: -1586.174 where: short stacking energy: -685.722 Base-Backbone interact. energy: -2.386 local terms energy: -740.309454 where: bonds (distance) C4'-P energy: -143.464 bonds (distance) P-C4' energy: -127.416 flat angles C4'-P-C4' energy: -153.750 flat angles P-C4'-P energy: -108.596 tors. eta vs tors. theta energy: -207.084 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2269.229524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.229524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.160489 (E_RNA) where: Base-Base interactions energy: -1571.970 where: short stacking energy: -660.590 Base-Backbone interact. energy: -2.153 local terms energy: -696.037045 where: bonds (distance) C4'-P energy: -121.108 bonds (distance) P-C4' energy: -126.077 flat angles C4'-P-C4' energy: -144.505 flat angles P-C4'-P energy: -103.935 tors. eta vs tors. theta energy: -200.412 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2183.305331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.305331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.032106 (E_RNA) where: Base-Base interactions energy: -1506.360 where: short stacking energy: -614.251 Base-Backbone interact. energy: -2.798 local terms energy: -676.874903 where: bonds (distance) C4'-P energy: -106.613 bonds (distance) P-C4' energy: -135.796 flat angles C4'-P-C4' energy: -150.317 flat angles P-C4'-P energy: -101.985 tors. eta vs tors. theta energy: -182.164 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2081.479572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.479572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.152669 (E_RNA) where: Base-Base interactions energy: -1455.583 where: short stacking energy: -622.990 Base-Backbone interact. energy: 3.623 local terms energy: -631.192249 where: bonds (distance) C4'-P energy: -112.506 bonds (distance) P-C4' energy: -102.342 flat angles C4'-P-C4' energy: -134.753 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -183.361 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1969.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.766571 (E_RNA) where: Base-Base interactions energy: -1355.218 where: short stacking energy: -568.664 Base-Backbone interact. energy: -2.944 local terms energy: -613.604258 where: bonds (distance) C4'-P energy: -104.746 bonds (distance) P-C4' energy: -107.487 flat angles C4'-P-C4' energy: -139.177 flat angles P-C4'-P energy: -89.454 tors. eta vs tors. theta energy: -172.740 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1926.604946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.604946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.022859 (E_RNA) where: Base-Base interactions energy: -1345.156 where: short stacking energy: -558.850 Base-Backbone interact. energy: 2.272 local terms energy: -586.138117 where: bonds (distance) C4'-P energy: -101.140 bonds (distance) P-C4' energy: -108.672 flat angles C4'-P-C4' energy: -119.998 flat angles P-C4'-P energy: -95.649 tors. eta vs tors. theta energy: -160.678 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1891.888058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.888058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.268141 (E_RNA) where: Base-Base interactions energy: -1311.273 where: short stacking energy: -558.276 Base-Backbone interact. energy: -4.254 local terms energy: -578.741432 where: bonds (distance) C4'-P energy: -102.136 bonds (distance) P-C4' energy: -110.699 flat angles C4'-P-C4' energy: -123.625 flat angles P-C4'-P energy: -82.266 tors. eta vs tors. theta energy: -160.016 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1783.730485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.730485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.074278 (E_RNA) where: Base-Base interactions energy: -1248.536 where: short stacking energy: -514.309 Base-Backbone interact. energy: -0.875 local terms energy: -536.663419 where: bonds (distance) C4'-P energy: -87.773 bonds (distance) P-C4' energy: -107.756 flat angles C4'-P-C4' energy: -115.888 flat angles P-C4'-P energy: -81.674 tors. eta vs tors. theta energy: -143.573 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1729.942981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.942981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.169928 (E_RNA) where: Base-Base interactions energy: -1210.426 where: short stacking energy: -504.307 Base-Backbone interact. energy: -1.520 local terms energy: -522.224484 where: bonds (distance) C4'-P energy: -108.571 bonds (distance) P-C4' energy: -101.749 flat angles C4'-P-C4' energy: -109.380 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -144.697 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1629.360547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.360547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.665469 (E_RNA) where: Base-Base interactions energy: -1131.700 where: short stacking energy: -470.031 Base-Backbone interact. energy: -0.321 local terms energy: -500.643949 where: bonds (distance) C4'-P energy: -79.532 bonds (distance) P-C4' energy: -98.966 flat angles C4'-P-C4' energy: -126.665 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -133.628 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2292.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.427336 (E_RNA) where: Base-Base interactions energy: -1602.609 where: short stacking energy: -689.059 Base-Backbone interact. energy: -1.228 local terms energy: -690.589939 where: bonds (distance) C4'-P energy: -118.445 bonds (distance) P-C4' energy: -117.775 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -96.357 tors. eta vs tors. theta energy: -206.423 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2252.898798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.898798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.980826 (E_RNA) where: Base-Base interactions energy: -1568.237 where: short stacking energy: -644.010 Base-Backbone interact. energy: -4.724 local terms energy: -681.019271 where: bonds (distance) C4'-P energy: -114.620 bonds (distance) P-C4' energy: -122.863 flat angles C4'-P-C4' energy: -144.211 flat angles P-C4'-P energy: -99.990 tors. eta vs tors. theta energy: -199.335 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2138.301429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.301429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.050172 (E_RNA) where: Base-Base interactions energy: -1474.875 where: short stacking energy: -610.074 Base-Backbone interact. energy: -1.461 local terms energy: -663.714240 where: bonds (distance) C4'-P energy: -116.742 bonds (distance) P-C4' energy: -124.156 flat angles C4'-P-C4' energy: -134.336 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -190.698 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: 471 Temperature: 1.050000 Total energy: -2106.268244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.268244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.848026 (E_RNA) where: Base-Base interactions energy: -1469.768 where: short stacking energy: -605.054 Base-Backbone interact. energy: 0.603 local terms energy: -638.683928 where: bonds (distance) C4'-P energy: -95.558 bonds (distance) P-C4' energy: -115.505 flat angles C4'-P-C4' energy: -134.049 flat angles P-C4'-P energy: -103.704 tors. eta vs tors. theta energy: -189.868 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1972.698517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.698517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.919330 (E_RNA) where: Base-Base interactions energy: -1359.028 where: short stacking energy: -574.529 Base-Backbone interact. energy: -2.299 local terms energy: -612.592986 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -111.438 flat angles C4'-P-C4' energy: -134.532 flat angles P-C4'-P energy: -83.839 tors. eta vs tors. theta energy: -176.793 Dist. restrs. and SS energy: 1.221 (S_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: 471 Temperature: 1.150000 Total energy: -1928.063132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.063132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.968899 (E_RNA) where: Base-Base interactions energy: -1325.474 where: short stacking energy: -559.402 Base-Backbone interact. energy: 1.206 local terms energy: -605.701210 where: bonds (distance) C4'-P energy: -123.319 bonds (distance) P-C4' energy: -111.700 flat angles C4'-P-C4' energy: -126.453 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -159.987 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: 471 Temperature: 1.200000 Total energy: -1839.595210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.595210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.087425 (E_RNA) where: Base-Base interactions energy: -1289.909 where: short stacking energy: -532.341 Base-Backbone interact. energy: 1.060 local terms energy: -552.238978 where: bonds (distance) C4'-P energy: -104.711 bonds (distance) P-C4' energy: -107.504 flat angles C4'-P-C4' energy: -118.828 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -150.716 Dist. restrs. and SS energy: 1.492 (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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1766.086076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.086076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.768218 (E_RNA) where: Base-Base interactions energy: -1219.279 where: short stacking energy: -521.767 Base-Backbone interact. energy: -4.821 local terms energy: -544.668370 where: bonds (distance) C4'-P energy: -96.849 bonds (distance) P-C4' energy: -100.357 flat angles C4'-P-C4' energy: -130.125 flat angles P-C4'-P energy: -80.142 tors. eta vs tors. theta energy: -137.195 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1718.840049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.840049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.125938 (E_RNA) where: Base-Base interactions energy: -1212.910 where: short stacking energy: -493.977 Base-Backbone interact. energy: -1.805 local terms energy: -506.410672 where: bonds (distance) C4'-P energy: -105.709 bonds (distance) P-C4' energy: -89.994 flat angles C4'-P-C4' energy: -121.784 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -130.307 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1621.878395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.878395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.383518 (E_RNA) where: Base-Base interactions energy: -1135.556 where: short stacking energy: -452.816 Base-Backbone interact. energy: -2.064 local terms energy: -488.764140 where: bonds (distance) C4'-P energy: -95.402 bonds (distance) P-C4' energy: -104.860 flat angles C4'-P-C4' energy: -107.322 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -115.942 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2304.304450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.304450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.320343 (E_RNA) where: Base-Base interactions energy: -1592.698 where: short stacking energy: -674.906 Base-Backbone interact. energy: -4.030 local terms energy: -708.592868 where: bonds (distance) C4'-P energy: -137.039 bonds (distance) P-C4' energy: -125.871 flat angles C4'-P-C4' energy: -147.401 flat angles P-C4'-P energy: -97.679 tors. eta vs tors. theta energy: -200.602 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2267.605482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.605482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.409591 (E_RNA) where: Base-Base interactions energy: -1558.333 where: short stacking energy: -659.870 Base-Backbone interact. energy: 1.013 local terms energy: -712.090342 where: bonds (distance) C4'-P energy: -116.609 bonds (distance) P-C4' energy: -138.800 flat angles C4'-P-C4' energy: -149.998 flat angles P-C4'-P energy: -101.868 tors. eta vs tors. theta energy: -204.815 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2171.709180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.709180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.524899 (E_RNA) where: Base-Base interactions energy: -1505.577 where: short stacking energy: -635.076 Base-Backbone interact. energy: -1.034 local terms energy: -667.914169 where: bonds (distance) C4'-P energy: -126.831 bonds (distance) P-C4' energy: -100.676 flat angles C4'-P-C4' energy: -145.848 flat angles P-C4'-P energy: -106.782 tors. eta vs tors. theta energy: -187.777 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2088.881753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.881753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.269951 (E_RNA) where: Base-Base interactions energy: -1462.636 where: short stacking energy: -609.935 Base-Backbone interact. energy: 0.600 local terms energy: -628.233778 where: bonds (distance) C4'-P energy: -107.158 bonds (distance) P-C4' energy: -120.452 flat angles C4'-P-C4' energy: -122.630 flat angles P-C4'-P energy: -100.059 tors. eta vs tors. theta energy: -177.935 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1987.536923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.536923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.453813 (E_RNA) where: Base-Base interactions energy: -1355.685 where: short stacking energy: -574.417 Base-Backbone interact. energy: -2.364 local terms energy: -631.405225 where: bonds (distance) C4'-P energy: -119.291 bonds (distance) P-C4' energy: -114.078 flat angles C4'-P-C4' energy: -129.950 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -179.511 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1901.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.771315 (E_RNA) where: Base-Base interactions energy: -1325.807 where: short stacking energy: -556.415 Base-Backbone interact. energy: 1.152 local terms energy: -579.116027 where: bonds (distance) C4'-P energy: -91.644 bonds (distance) P-C4' energy: -117.127 flat angles C4'-P-C4' energy: -128.096 flat angles P-C4'-P energy: -77.548 tors. eta vs tors. theta energy: -164.701 Dist. restrs. and SS energy: 2.100 (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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1815.593036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.593036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.491543 (E_RNA) where: Base-Base interactions energy: -1259.094 where: short stacking energy: -513.706 Base-Backbone interact. energy: -1.552 local terms energy: -557.845330 where: bonds (distance) C4'-P energy: -99.366 bonds (distance) P-C4' energy: -108.085 flat angles C4'-P-C4' energy: -130.938 flat angles P-C4'-P energy: -67.896 tors. eta vs tors. theta energy: -151.561 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1776.477056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.477056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.103558 (E_RNA) where: Base-Base interactions energy: -1210.087 where: short stacking energy: -501.976 Base-Backbone interact. energy: -2.333 local terms energy: -566.683592 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -111.090 flat angles C4'-P-C4' energy: -115.963 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -152.354 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1720.769985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.769985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.946608 (E_RNA) where: Base-Base interactions energy: -1199.402 where: short stacking energy: -490.589 Base-Backbone interact. energy: 0.949 local terms energy: -525.493686 where: bonds (distance) C4'-P energy: -91.891 bonds (distance) P-C4' energy: -103.460 flat angles C4'-P-C4' energy: -117.914 flat angles P-C4'-P energy: -84.305 tors. eta vs tors. theta energy: -127.925 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1665.747562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.747562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.710052 (E_RNA) where: Base-Base interactions energy: -1152.368 where: short stacking energy: -459.173 Base-Backbone interact. energy: -3.185 local terms energy: -513.157712 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -88.080 flat angles C4'-P-C4' energy: -109.430 flat angles P-C4'-P energy: -66.869 tors. eta vs tors. theta energy: -139.621 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2303.714769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.714769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.947367 (E_RNA) where: Base-Base interactions energy: -1587.028 where: short stacking energy: -676.994 Base-Backbone interact. energy: -2.293 local terms energy: -716.626469 where: bonds (distance) C4'-P energy: -131.246 bonds (distance) P-C4' energy: -130.963 flat angles C4'-P-C4' energy: -147.143 flat angles P-C4'-P energy: -99.405 tors. eta vs tors. theta energy: -207.869 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: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2256.525230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.525230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.654493 (E_RNA) where: Base-Base interactions energy: -1565.130 where: short stacking energy: -661.592 Base-Backbone interact. energy: -4.569 local terms energy: -687.955984 where: bonds (distance) C4'-P energy: -119.775 bonds (distance) P-C4' energy: -129.181 flat angles C4'-P-C4' energy: -142.608 flat angles P-C4'-P energy: -95.279 tors. eta vs tors. theta energy: -201.114 Dist. restrs. and SS energy: 1.129 (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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2180.446303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.446303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.501787 (E_RNA) where: Base-Base interactions energy: -1503.333 where: short stacking energy: -623.375 Base-Backbone interact. energy: -3.200 local terms energy: -674.969351 where: bonds (distance) C4'-P energy: -114.911 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -143.562 flat angles P-C4'-P energy: -89.960 tors. eta vs tors. theta energy: -204.031 Dist. restrs. and SS energy: 1.055 (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: 473 Temperature: 1.050000 Total energy: -2105.970997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.970997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.449230 (E_RNA) where: Base-Base interactions energy: -1462.082 where: short stacking energy: -614.571 Base-Backbone interact. energy: -0.851 local terms energy: -644.516300 where: bonds (distance) C4'-P energy: -118.699 bonds (distance) P-C4' energy: -126.131 flat angles C4'-P-C4' energy: -133.072 flat angles P-C4'-P energy: -83.485 tors. eta vs tors. theta energy: -183.130 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2011.847409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.847409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.605934 (E_RNA) where: Base-Base interactions energy: -1394.353 where: short stacking energy: -596.444 Base-Backbone interact. energy: 1.389 local terms energy: -620.641655 where: bonds (distance) C4'-P energy: -109.740 bonds (distance) P-C4' energy: -103.000 flat angles C4'-P-C4' energy: -135.116 flat angles P-C4'-P energy: -83.344 tors. eta vs tors. theta energy: -189.441 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1870.749513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.749513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.653104 (E_RNA) where: Base-Base interactions energy: -1314.590 where: short stacking energy: -528.503 Base-Backbone interact. energy: 3.195 local terms energy: -561.258154 where: bonds (distance) C4'-P energy: -93.481 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -116.057 flat angles P-C4'-P energy: -97.581 tors. eta vs tors. theta energy: -151.021 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1868.574381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.574381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.066840 (E_RNA) where: Base-Base interactions energy: -1315.575 where: short stacking energy: -536.647 Base-Backbone interact. energy: -2.710 local terms energy: -552.782288 where: bonds (distance) C4'-P energy: -91.834 bonds (distance) P-C4' energy: -105.944 flat angles C4'-P-C4' energy: -115.191 flat angles P-C4'-P energy: -78.512 tors. eta vs tors. theta energy: -161.301 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1800.327934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.327934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.883076 (E_RNA) where: Base-Base interactions energy: -1261.331 where: short stacking energy: -521.116 Base-Backbone interact. energy: -2.699 local terms energy: -537.852605 where: bonds (distance) C4'-P energy: -94.080 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -122.673 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -150.729 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1698.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.221976 (E_RNA) where: Base-Base interactions energy: -1174.338 where: short stacking energy: -470.466 Base-Backbone interact. energy: -2.416 local terms energy: -527.468194 where: bonds (distance) C4'-P energy: -84.414 bonds (distance) P-C4' energy: -112.043 flat angles C4'-P-C4' energy: -124.229 flat angles P-C4'-P energy: -76.028 tors. eta vs tors. theta energy: -130.755 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1673.176706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.176706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.333320 (E_RNA) where: Base-Base interactions energy: -1181.525 where: short stacking energy: -474.258 Base-Backbone interact. energy: -3.340 local terms energy: -495.467418 where: bonds (distance) C4'-P energy: -101.077 bonds (distance) P-C4' energy: -93.875 flat angles C4'-P-C4' energy: -117.910 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -133.123 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2314.428417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.428417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.459469 (E_RNA) where: Base-Base interactions energy: -1599.057 where: short stacking energy: -694.165 Base-Backbone interact. energy: -2.719 local terms energy: -713.684099 where: bonds (distance) C4'-P energy: -135.895 bonds (distance) P-C4' energy: -124.983 flat angles C4'-P-C4' energy: -138.888 flat angles P-C4'-P energy: -102.706 tors. eta vs tors. theta energy: -211.213 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2245.840819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.840819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.030759 (E_RNA) where: Base-Base interactions energy: -1552.632 where: short stacking energy: -642.129 Base-Backbone interact. energy: -3.879 local terms energy: -690.519977 where: bonds (distance) C4'-P energy: -117.003 bonds (distance) P-C4' energy: -123.793 flat angles C4'-P-C4' energy: -150.403 flat angles P-C4'-P energy: -103.672 tors. eta vs tors. theta energy: -195.649 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2178.889486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.889486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.602375 (E_RNA) where: Base-Base interactions energy: -1512.557 where: short stacking energy: -648.354 Base-Backbone interact. energy: -1.622 local terms energy: -667.424113 where: bonds (distance) C4'-P energy: -108.453 bonds (distance) P-C4' energy: -121.453 flat angles C4'-P-C4' energy: -142.363 flat angles P-C4'-P energy: -91.295 tors. eta vs tors. theta energy: -203.860 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2113.659463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.659463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.400279 (E_RNA) where: Base-Base interactions energy: -1470.038 where: short stacking energy: -616.762 Base-Backbone interact. energy: 2.413 local terms energy: -647.775738 where: bonds (distance) C4'-P energy: -116.180 bonds (distance) P-C4' energy: -117.114 flat angles C4'-P-C4' energy: -149.420 flat angles P-C4'-P energy: -88.558 tors. eta vs tors. theta energy: -176.504 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1990.458753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.458753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.316030 (E_RNA) where: Base-Base interactions energy: -1376.369 where: short stacking energy: -590.193 Base-Backbone interact. energy: 0.942 local terms energy: -616.888903 where: bonds (distance) C4'-P energy: -109.497 bonds (distance) P-C4' energy: -120.249 flat angles C4'-P-C4' energy: -127.608 flat angles P-C4'-P energy: -78.958 tors. eta vs tors. theta energy: -180.578 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1890.935116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.935116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.626076 (E_RNA) where: Base-Base interactions energy: -1315.370 where: short stacking energy: -545.506 Base-Backbone interact. energy: 3.661 local terms energy: -580.916909 where: bonds (distance) C4'-P energy: -94.097 bonds (distance) P-C4' energy: -126.895 flat angles C4'-P-C4' energy: -122.203 flat angles P-C4'-P energy: -79.944 tors. eta vs tors. theta energy: -157.777 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1891.426261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.044526 (E_RNA) where: Base-Base interactions energy: -1319.753 where: short stacking energy: -536.600 Base-Backbone interact. energy: -3.181 local terms energy: -571.111157 where: bonds (distance) C4'-P energy: -103.650 bonds (distance) P-C4' energy: -96.133 flat angles C4'-P-C4' energy: -137.780 flat angles P-C4'-P energy: -75.454 tors. eta vs tors. theta energy: -158.095 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1786.697015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.697015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.586743 (E_RNA) where: Base-Base interactions energy: -1231.134 where: short stacking energy: -506.364 Base-Backbone interact. energy: -0.007 local terms energy: -558.445317 where: bonds (distance) C4'-P energy: -90.503 bonds (distance) P-C4' energy: -102.939 flat angles C4'-P-C4' energy: -134.680 flat angles P-C4'-P energy: -74.695 tors. eta vs tors. theta energy: -155.628 Dist. restrs. and SS energy: 2.890 (S_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: 474 Temperature: 1.300000 Total energy: -1698.701815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.701815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.864048 (E_RNA) where: Base-Base interactions energy: -1175.478 where: short stacking energy: -469.117 Base-Backbone interact. energy: 0.130 local terms energy: -531.516020 where: bonds (distance) C4'-P energy: -105.599 bonds (distance) P-C4' energy: -98.839 flat angles C4'-P-C4' energy: -123.864 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -139.904 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1720.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.231656 (E_RNA) where: Base-Base interactions energy: -1178.369 where: short stacking energy: -485.059 Base-Backbone interact. energy: -3.747 local terms energy: -542.115030 where: bonds (distance) C4'-P energy: -95.147 bonds (distance) P-C4' energy: -112.562 flat angles C4'-P-C4' energy: -130.773 flat angles P-C4'-P energy: -63.273 tors. eta vs tors. theta energy: -140.360 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2299.297926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.297926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.225654 (E_RNA) where: Base-Base interactions energy: -1588.899 where: short stacking energy: -664.688 Base-Backbone interact. energy: -4.781 local terms energy: -707.545013 where: bonds (distance) C4'-P energy: -119.066 bonds (distance) P-C4' energy: -131.152 flat angles C4'-P-C4' energy: -145.869 flat angles P-C4'-P energy: -111.242 tors. eta vs tors. theta energy: -200.217 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2288.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.274220 (E_RNA) where: Base-Base interactions energy: -1566.292 where: short stacking energy: -664.150 Base-Backbone interact. energy: -0.739 local terms energy: -723.243207 where: bonds (distance) C4'-P energy: -123.979 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -152.009 flat angles P-C4'-P energy: -113.433 tors. eta vs tors. theta energy: -204.071 Dist. restrs. and SS energy: 2.072 (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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2189.862402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.862402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.210701 (E_RNA) where: Base-Base interactions energy: -1499.564 where: short stacking energy: -644.701 Base-Backbone interact. energy: -4.727 local terms energy: -686.919438 where: bonds (distance) C4'-P energy: -116.489 bonds (distance) P-C4' energy: -126.278 flat angles C4'-P-C4' energy: -148.013 flat angles P-C4'-P energy: -93.894 tors. eta vs tors. theta energy: -202.245 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2140.006991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.006991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.899087 (E_RNA) where: Base-Base interactions energy: -1499.971 where: short stacking energy: -631.250 Base-Backbone interact. energy: -0.268 local terms energy: -641.660014 where: bonds (distance) C4'-P energy: -112.448 bonds (distance) P-C4' energy: -112.287 flat angles C4'-P-C4' energy: -140.536 flat angles P-C4'-P energy: -84.121 tors. eta vs tors. theta energy: -192.268 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2037.378752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.378752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.657711 (E_RNA) where: Base-Base interactions energy: -1378.645 where: short stacking energy: -592.090 Base-Backbone interact. energy: -2.078 local terms energy: -657.935354 where: bonds (distance) C4'-P energy: -119.018 bonds (distance) P-C4' energy: -128.202 flat angles C4'-P-C4' energy: -128.703 flat angles P-C4'-P energy: -98.966 tors. eta vs tors. theta energy: -183.046 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1880.344562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.344562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.704812 (E_RNA) where: Base-Base interactions energy: -1312.249 where: short stacking energy: -567.761 Base-Backbone interact. energy: -0.778 local terms energy: -569.677801 where: bonds (distance) C4'-P energy: -116.545 bonds (distance) P-C4' energy: -117.726 flat angles C4'-P-C4' energy: -127.525 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -145.833 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1879.347634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.347634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.015970 (E_RNA) where: Base-Base interactions energy: -1282.355 where: short stacking energy: -515.968 Base-Backbone interact. energy: 0.404 local terms energy: -600.065368 where: bonds (distance) C4'-P energy: -108.174 bonds (distance) P-C4' energy: -106.561 flat angles C4'-P-C4' energy: -127.129 flat angles P-C4'-P energy: -98.068 tors. eta vs tors. theta energy: -160.133 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1782.422554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.422554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.324212 (E_RNA) where: Base-Base interactions energy: -1247.966 where: short stacking energy: -528.958 Base-Backbone interact. energy: -4.318 local terms energy: -534.040754 where: bonds (distance) C4'-P energy: -106.086 bonds (distance) P-C4' energy: -99.599 flat angles C4'-P-C4' energy: -105.021 flat angles P-C4'-P energy: -77.425 tors. eta vs tors. theta energy: -145.910 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1711.264587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.275039 (E_RNA) where: Base-Base interactions energy: -1181.547 where: short stacking energy: -487.135 Base-Backbone interact. energy: -1.056 local terms energy: -532.671372 where: bonds (distance) C4'-P energy: -78.228 bonds (distance) P-C4' energy: -111.291 flat angles C4'-P-C4' energy: -119.220 flat angles P-C4'-P energy: -68.029 tors. eta vs tors. theta energy: -155.903 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1712.935647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.935647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.532807 (E_RNA) where: Base-Base interactions energy: -1169.346 where: short stacking energy: -462.835 Base-Backbone interact. energy: -3.775 local terms energy: -541.411578 where: bonds (distance) C4'-P energy: -111.899 bonds (distance) P-C4' energy: -98.806 flat angles C4'-P-C4' energy: -123.027 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -140.567 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: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2317.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.548210 (E_RNA) where: Base-Base interactions energy: -1596.287 where: short stacking energy: -677.588 Base-Backbone interact. energy: -2.376 local terms energy: -719.884892 where: bonds (distance) C4'-P energy: -130.096 bonds (distance) P-C4' energy: -131.916 flat angles C4'-P-C4' energy: -146.005 flat angles P-C4'-P energy: -98.652 tors. eta vs tors. theta energy: -213.216 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2259.730514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.730514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.290390 (E_RNA) where: Base-Base interactions energy: -1541.337 where: short stacking energy: -660.768 Base-Backbone interact. energy: -2.791 local terms energy: -717.162185 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -137.641 flat angles C4'-P-C4' energy: -148.013 flat angles P-C4'-P energy: -102.411 tors. eta vs tors. theta energy: -202.734 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2182.289717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.289717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.469710 (E_RNA) where: Base-Base interactions energy: -1530.353 where: short stacking energy: -644.916 Base-Backbone interact. energy: -1.401 local terms energy: -651.715595 where: bonds (distance) C4'-P energy: -109.870 bonds (distance) P-C4' energy: -116.971 flat angles C4'-P-C4' energy: -135.553 flat angles P-C4'-P energy: -86.971 tors. eta vs tors. theta energy: -202.351 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2116.619876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.619876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.903682 (E_RNA) where: Base-Base interactions energy: -1470.148 where: short stacking energy: -614.996 Base-Backbone interact. energy: 0.786 local terms energy: -648.541780 where: bonds (distance) C4'-P energy: -116.475 bonds (distance) P-C4' energy: -121.069 flat angles C4'-P-C4' energy: -130.407 flat angles P-C4'-P energy: -88.008 tors. eta vs tors. theta energy: -192.583 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: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1993.083698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.083698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.371833 (E_RNA) where: Base-Base interactions energy: -1355.579 where: short stacking energy: -568.665 Base-Backbone interact. energy: 1.952 local terms energy: -642.744618 where: bonds (distance) C4'-P energy: -118.697 bonds (distance) P-C4' energy: -117.369 flat angles C4'-P-C4' energy: -130.121 flat angles P-C4'-P energy: -88.500 tors. eta vs tors. theta energy: -188.058 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1880.430613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.430613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.727833 (E_RNA) where: Base-Base interactions energy: -1287.681 where: short stacking energy: -528.672 Base-Backbone interact. energy: -1.294 local terms energy: -593.752696 where: bonds (distance) C4'-P energy: -119.190 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -126.667 flat angles P-C4'-P energy: -89.078 tors. eta vs tors. theta energy: -140.540 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1872.544310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.544310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.939990 (E_RNA) where: Base-Base interactions energy: -1286.333 where: short stacking energy: -537.784 Base-Backbone interact. energy: -0.524 local terms energy: -588.082781 where: bonds (distance) C4'-P energy: -116.696 bonds (distance) P-C4' energy: -104.888 flat angles C4'-P-C4' energy: -135.223 flat angles P-C4'-P energy: -70.489 tors. eta vs tors. theta energy: -160.787 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1800.017849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.017849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.641040 (E_RNA) where: Base-Base interactions energy: -1242.804 where: short stacking energy: -509.589 Base-Backbone interact. energy: -2.941 local terms energy: -556.896741 where: bonds (distance) C4'-P energy: -115.372 bonds (distance) P-C4' energy: -96.161 flat angles C4'-P-C4' energy: -120.727 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -148.268 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1802.572679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.572679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.233879 (E_RNA) where: Base-Base interactions energy: -1281.572 where: short stacking energy: -522.124 Base-Backbone interact. energy: -1.018 local terms energy: -521.643738 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -103.731 flat angles C4'-P-C4' energy: -108.118 flat angles P-C4'-P energy: -89.845 tors. eta vs tors. theta energy: -148.646 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1657.154399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.154399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.350934 (E_RNA) where: Base-Base interactions energy: -1183.786 where: short stacking energy: -482.260 Base-Backbone interact. energy: -1.889 local terms energy: -476.676370 where: bonds (distance) C4'-P energy: -94.935 bonds (distance) P-C4' energy: -82.844 flat angles C4'-P-C4' energy: -109.329 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -125.769 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2296.008069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.008069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.211297 (E_RNA) where: Base-Base interactions energy: -1584.810 where: short stacking energy: -653.858 Base-Backbone interact. energy: -1.857 local terms energy: -710.543722 where: bonds (distance) C4'-P energy: -121.427 bonds (distance) P-C4' energy: -127.507 flat angles C4'-P-C4' energy: -158.278 flat angles P-C4'-P energy: -101.657 tors. eta vs tors. theta energy: -201.675 Dist. restrs. and SS energy: 1.203 (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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2238.049917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.049917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.576899 (E_RNA) where: Base-Base interactions energy: -1561.604 where: short stacking energy: -669.705 Base-Backbone interact. energy: -2.162 local terms energy: -675.811275 where: bonds (distance) C4'-P energy: -126.721 bonds (distance) P-C4' energy: -130.492 flat angles C4'-P-C4' energy: -135.666 flat angles P-C4'-P energy: -91.877 tors. eta vs tors. theta energy: -191.055 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2185.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.422452 (E_RNA) where: Base-Base interactions energy: -1509.403 where: short stacking energy: -618.139 Base-Backbone interact. energy: -3.274 local terms energy: -673.744745 where: bonds (distance) C4'-P energy: -112.396 bonds (distance) P-C4' energy: -126.273 flat angles C4'-P-C4' energy: -133.907 flat angles P-C4'-P energy: -101.995 tors. eta vs tors. theta energy: -199.174 Dist. restrs. and SS energy: 1.333 (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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2123.525028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.525028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.256499 (E_RNA) where: Base-Base interactions energy: -1493.332 where: short stacking energy: -628.685 Base-Backbone interact. energy: -4.155 local terms energy: -627.769524 where: bonds (distance) C4'-P energy: -89.247 bonds (distance) P-C4' energy: -113.766 flat angles C4'-P-C4' energy: -145.209 flat angles P-C4'-P energy: -84.492 tors. eta vs tors. theta energy: -195.055 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2013.951064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.951064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.138370 (E_RNA) where: Base-Base interactions energy: -1385.660 where: short stacking energy: -602.308 Base-Backbone interact. energy: -0.440 local terms energy: -630.039124 where: bonds (distance) C4'-P energy: -119.781 bonds (distance) P-C4' energy: -101.656 flat angles C4'-P-C4' energy: -137.188 flat angles P-C4'-P energy: -98.295 tors. eta vs tors. theta energy: -173.120 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: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1898.106139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.106139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.493531 (E_RNA) where: Base-Base interactions energy: -1315.036 where: short stacking energy: -544.894 Base-Backbone interact. energy: -0.323 local terms energy: -585.134203 where: bonds (distance) C4'-P energy: -115.834 bonds (distance) P-C4' energy: -105.423 flat angles C4'-P-C4' energy: -123.919 flat angles P-C4'-P energy: -89.524 tors. eta vs tors. theta energy: -150.434 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1892.959630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.959630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.201427 (E_RNA) where: Base-Base interactions energy: -1294.915 where: short stacking energy: -550.685 Base-Backbone interact. energy: -2.168 local terms energy: -599.118348 where: bonds (distance) C4'-P energy: -115.522 bonds (distance) P-C4' energy: -103.225 flat angles C4'-P-C4' energy: -134.543 flat angles P-C4'-P energy: -84.872 tors. eta vs tors. theta energy: -160.956 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1798.563291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.563291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.103409 (E_RNA) where: Base-Base interactions energy: -1262.175 where: short stacking energy: -531.815 Base-Backbone interact. energy: -2.130 local terms energy: -536.797952 where: bonds (distance) C4'-P energy: -95.983 bonds (distance) P-C4' energy: -89.009 flat angles C4'-P-C4' energy: -121.019 flat angles P-C4'-P energy: -77.762 tors. eta vs tors. theta energy: -153.025 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1720.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.753461 (E_RNA) where: Base-Base interactions energy: -1187.104 where: short stacking energy: -496.889 Base-Backbone interact. energy: -3.005 local terms energy: -532.644774 where: bonds (distance) C4'-P energy: -83.657 bonds (distance) P-C4' energy: -108.125 flat angles C4'-P-C4' energy: -131.317 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -145.467 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1628.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.840801 (E_RNA) where: Base-Base interactions energy: -1132.690 where: short stacking energy: -463.922 Base-Backbone interact. energy: -2.649 local terms energy: -495.501966 where: bonds (distance) C4'-P energy: -99.169 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -115.479 flat angles P-C4'-P energy: -83.480 tors. eta vs tors. theta energy: -122.523 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2307.288186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.288186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.684474 (E_RNA) where: Base-Base interactions energy: -1588.549 where: short stacking energy: -667.073 Base-Backbone interact. energy: -6.017 local terms energy: -714.118601 where: bonds (distance) C4'-P energy: -111.367 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -157.469 flat angles P-C4'-P energy: -100.559 tors. eta vs tors. theta energy: -211.391 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2254.600151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.600151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.240448 (E_RNA) where: Base-Base interactions energy: -1562.656 where: short stacking energy: -656.257 Base-Backbone interact. energy: -1.011 local terms energy: -692.573331 where: bonds (distance) C4'-P energy: -122.247 bonds (distance) P-C4' energy: -129.882 flat angles C4'-P-C4' energy: -139.416 flat angles P-C4'-P energy: -101.590 tors. eta vs tors. theta energy: -199.439 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2172.087669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.087669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.554085 (E_RNA) where: Base-Base interactions energy: -1516.446 where: short stacking energy: -643.755 Base-Backbone interact. energy: 1.183 local terms energy: -658.291520 where: bonds (distance) C4'-P energy: -111.613 bonds (distance) P-C4' energy: -107.438 flat angles C4'-P-C4' energy: -144.212 flat angles P-C4'-P energy: -95.880 tors. eta vs tors. theta energy: -199.148 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2119.961876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.961876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.286606 (E_RNA) where: Base-Base interactions energy: -1461.503 where: short stacking energy: -615.889 Base-Backbone interact. energy: -3.301 local terms energy: -656.483129 where: bonds (distance) C4'-P energy: -128.303 bonds (distance) P-C4' energy: -126.985 flat angles C4'-P-C4' energy: -133.482 flat angles P-C4'-P energy: -91.705 tors. eta vs tors. theta energy: -176.008 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2015.919952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.919952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.517601 (E_RNA) where: Base-Base interactions energy: -1403.692 where: short stacking energy: -598.083 Base-Backbone interact. energy: 0.564 local terms energy: -614.389104 where: bonds (distance) C4'-P energy: -111.865 bonds (distance) P-C4' energy: -111.359 flat angles C4'-P-C4' energy: -122.597 flat angles P-C4'-P energy: -92.635 tors. eta vs tors. theta energy: -175.934 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1930.631389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.631389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.882668 (E_RNA) where: Base-Base interactions energy: -1332.924 where: short stacking energy: -544.933 Base-Backbone interact. energy: 1.818 local terms energy: -600.776672 where: bonds (distance) C4'-P energy: -116.333 bonds (distance) P-C4' energy: -126.605 flat angles C4'-P-C4' energy: -114.536 flat angles P-C4'-P energy: -81.926 tors. eta vs tors. theta energy: -161.377 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1908.590857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.590857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.900125 (E_RNA) where: Base-Base interactions energy: -1307.620 where: short stacking energy: -560.440 Base-Backbone interact. energy: 4.337 local terms energy: -607.616762 where: bonds (distance) C4'-P energy: -114.474 bonds (distance) P-C4' energy: -105.050 flat angles C4'-P-C4' energy: -131.157 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -164.275 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1768.852703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.852703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.590119 (E_RNA) where: Base-Base interactions energy: -1243.270 where: short stacking energy: -510.566 Base-Backbone interact. energy: -3.726 local terms energy: -525.594049 where: bonds (distance) C4'-P energy: -85.530 bonds (distance) P-C4' energy: -91.037 flat angles C4'-P-C4' energy: -130.349 flat angles P-C4'-P energy: -76.903 tors. eta vs tors. theta energy: -141.775 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1720.714208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.714208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.096636 (E_RNA) where: Base-Base interactions energy: -1185.398 where: short stacking energy: -486.411 Base-Backbone interact. energy: -0.648 local terms energy: -537.050703 where: bonds (distance) C4'-P energy: -108.569 bonds (distance) P-C4' energy: -100.809 flat angles C4'-P-C4' energy: -115.274 flat angles P-C4'-P energy: -69.824 tors. eta vs tors. theta energy: -142.574 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1617.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.759299 (E_RNA) where: Base-Base interactions energy: -1139.989 where: short stacking energy: -471.128 Base-Backbone interact. energy: -0.219 local terms energy: -482.550672 where: bonds (distance) C4'-P energy: -88.197 bonds (distance) P-C4' energy: -82.103 flat angles C4'-P-C4' energy: -105.717 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -137.181 Dist. restrs. and SS energy: 5.737 (S_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: 479 Temperature: 0.900000 Total energy: -2310.290614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.290614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.630041 (E_RNA) where: Base-Base interactions energy: -1590.681 where: short stacking energy: -682.405 Base-Backbone interact. energy: -6.928 local terms energy: -714.021466 where: bonds (distance) C4'-P energy: -127.582 bonds (distance) P-C4' energy: -124.532 flat angles C4'-P-C4' energy: -141.587 flat angles P-C4'-P energy: -106.527 tors. eta vs tors. theta energy: -213.794 Dist. restrs. and SS energy: 1.339 (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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2246.410985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.410985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.979572 (E_RNA) where: Base-Base interactions energy: -1586.005 where: short stacking energy: -667.887 Base-Backbone interact. energy: -0.507 local terms energy: -661.467801 where: bonds (distance) C4'-P energy: -115.123 bonds (distance) P-C4' energy: -119.966 flat angles C4'-P-C4' energy: -139.754 flat angles P-C4'-P energy: -90.184 tors. eta vs tors. theta energy: -196.440 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2161.289745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.289745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.381287 (E_RNA) where: Base-Base interactions energy: -1484.751 where: short stacking energy: -634.545 Base-Backbone interact. energy: -1.568 local terms energy: -678.062001 where: bonds (distance) C4'-P energy: -123.590 bonds (distance) P-C4' energy: -110.427 flat angles C4'-P-C4' energy: -145.553 flat angles P-C4'-P energy: -96.359 tors. eta vs tors. theta energy: -202.133 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2126.459669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.459669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.123930 (E_RNA) where: Base-Base interactions energy: -1459.853 where: short stacking energy: -616.628 Base-Backbone interact. energy: 0.313 local terms energy: -668.583912 where: bonds (distance) C4'-P energy: -118.173 bonds (distance) P-C4' energy: -109.211 flat angles C4'-P-C4' energy: -140.373 flat angles P-C4'-P energy: -101.050 tors. eta vs tors. theta energy: -199.777 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2020.015178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.535218 (E_RNA) where: Base-Base interactions energy: -1369.257 where: short stacking energy: -580.832 Base-Backbone interact. energy: -1.027 local terms energy: -652.251619 where: bonds (distance) C4'-P energy: -110.861 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -136.887 flat angles P-C4'-P energy: -89.169 tors. eta vs tors. theta energy: -193.873 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1982.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.688284 (E_RNA) where: Base-Base interactions energy: -1380.587 where: short stacking energy: -565.950 Base-Backbone interact. energy: 2.914 local terms energy: -607.014852 where: bonds (distance) C4'-P energy: -110.415 bonds (distance) P-C4' energy: -102.279 flat angles C4'-P-C4' energy: -133.110 flat angles P-C4'-P energy: -87.592 tors. eta vs tors. theta energy: -173.619 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1846.006796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.006796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.105136 (E_RNA) where: Base-Base interactions energy: -1277.611 where: short stacking energy: -511.782 Base-Backbone interact. energy: -4.238 local terms energy: -566.256685 where: bonds (distance) C4'-P energy: -101.852 bonds (distance) P-C4' energy: -104.666 flat angles C4'-P-C4' energy: -124.110 flat angles P-C4'-P energy: -83.356 tors. eta vs tors. theta energy: -152.273 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1778.796108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.796108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.819959 (E_RNA) where: Base-Base interactions energy: -1227.766 where: short stacking energy: -510.702 Base-Backbone interact. energy: -1.371 local terms energy: -551.682956 where: bonds (distance) C4'-P energy: -81.999 bonds (distance) P-C4' energy: -110.066 flat angles C4'-P-C4' energy: -124.846 flat angles P-C4'-P energy: -77.187 tors. eta vs tors. theta energy: -157.585 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1770.824435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.824435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.927642 (E_RNA) where: Base-Base interactions energy: -1216.071 where: short stacking energy: -498.921 Base-Backbone interact. energy: -2.835 local terms energy: -555.021149 where: bonds (distance) C4'-P energy: -114.250 bonds (distance) P-C4' energy: -105.115 flat angles C4'-P-C4' energy: -118.879 flat angles P-C4'-P energy: -68.550 tors. eta vs tors. theta energy: -148.227 Dist. restrs. and SS energy: 3.103 (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: 479 Temperature: 1.350000 Total energy: -1650.730762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.730762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.812429 (E_RNA) where: Base-Base interactions energy: -1139.105 where: short stacking energy: -452.639 Base-Backbone interact. energy: -2.148 local terms energy: -516.559844 where: bonds (distance) C4'-P energy: -105.577 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -112.041 flat angles P-C4'-P energy: -64.564 tors. eta vs tors. theta energy: -129.288 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2329.266622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.266622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.680831 (E_RNA) where: Base-Base interactions energy: -1633.696 where: short stacking energy: -673.722 Base-Backbone interact. energy: -3.682 local terms energy: -693.302696 where: bonds (distance) C4'-P energy: -124.473 bonds (distance) P-C4' energy: -118.813 flat angles C4'-P-C4' energy: -143.659 flat angles P-C4'-P energy: -99.239 tors. eta vs tors. theta energy: -207.119 Dist. restrs. and SS energy: 1.414 (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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2226.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.392381 (E_RNA) where: Base-Base interactions energy: -1555.100 where: short stacking energy: -657.113 Base-Backbone interact. energy: -5.612 local terms energy: -667.680281 where: bonds (distance) C4'-P energy: -124.482 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -139.677 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -195.924 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2172.168433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.168433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.671392 (E_RNA) where: Base-Base interactions energy: -1507.534 where: short stacking energy: -640.472 Base-Backbone interact. energy: 0.365 local terms energy: -666.502460 where: bonds (distance) C4'-P energy: -101.634 bonds (distance) P-C4' energy: -129.396 flat angles C4'-P-C4' energy: -151.511 flat angles P-C4'-P energy: -86.815 tors. eta vs tors. theta energy: -197.147 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2139.530335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.530335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.778422 (E_RNA) where: Base-Base interactions energy: -1490.010 where: short stacking energy: -614.546 Base-Backbone interact. energy: -3.776 local terms energy: -647.993108 where: bonds (distance) C4'-P energy: -112.949 bonds (distance) P-C4' energy: -107.838 flat angles C4'-P-C4' energy: -142.932 flat angles P-C4'-P energy: -97.374 tors. eta vs tors. theta energy: -186.900 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2031.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.195458 (E_RNA) where: Base-Base interactions energy: -1395.861 where: short stacking energy: -595.776 Base-Backbone interact. energy: -1.989 local terms energy: -634.345226 where: bonds (distance) C4'-P energy: -112.882 bonds (distance) P-C4' energy: -106.398 flat angles C4'-P-C4' energy: -138.959 flat angles P-C4'-P energy: -88.184 tors. eta vs tors. theta energy: -187.923 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1963.263642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.263642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.690687 (E_RNA) where: Base-Base interactions energy: -1353.618 where: short stacking energy: -566.083 Base-Backbone interact. energy: -2.855 local terms energy: -609.218034 where: bonds (distance) C4'-P energy: -122.608 bonds (distance) P-C4' energy: -101.313 flat angles C4'-P-C4' energy: -135.501 flat angles P-C4'-P energy: -88.465 tors. eta vs tors. theta energy: -161.332 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1876.054312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.054312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.553278 (E_RNA) where: Base-Base interactions energy: -1289.705 where: short stacking energy: -548.710 Base-Backbone interact. energy: -0.450 local terms energy: -587.398965 where: bonds (distance) C4'-P energy: -114.866 bonds (distance) P-C4' energy: -101.515 flat angles C4'-P-C4' energy: -133.923 flat angles P-C4'-P energy: -82.636 tors. eta vs tors. theta energy: -154.459 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: 480 Temperature: 1.250000 Total energy: -1734.979842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.979842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.938419 (E_RNA) where: Base-Base interactions energy: -1181.141 where: short stacking energy: -502.645 Base-Backbone interact. energy: 0.311 local terms energy: -556.107751 where: bonds (distance) C4'-P energy: -95.282 bonds (distance) P-C4' energy: -95.097 flat angles C4'-P-C4' energy: -125.490 flat angles P-C4'-P energy: -81.900 tors. eta vs tors. theta energy: -158.338 Dist. restrs. and SS energy: 1.959 (S_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: 480 Temperature: 1.300000 Total energy: -1698.465490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.465490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.927966 (E_RNA) where: Base-Base interactions energy: -1187.926 where: short stacking energy: -485.372 Base-Backbone interact. energy: 2.966 local terms energy: -516.968280 where: bonds (distance) C4'-P energy: -101.470 bonds (distance) P-C4' energy: -114.894 flat angles C4'-P-C4' energy: -120.110 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -132.216 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1658.650261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.650261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.700927 (E_RNA) where: Base-Base interactions energy: -1175.316 where: short stacking energy: -499.662 Base-Backbone interact. energy: -2.223 local terms energy: -484.161736 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -96.973 flat angles C4'-P-C4' energy: -98.513 flat angles P-C4'-P energy: -86.726 tors. eta vs tors. theta energy: -135.077 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2293.669614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.669614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.089676 (E_RNA) where: Base-Base interactions energy: -1573.566 where: short stacking energy: -645.721 Base-Backbone interact. energy: -2.640 local terms energy: -718.883538 where: bonds (distance) C4'-P energy: -123.726 bonds (distance) P-C4' energy: -142.198 flat angles C4'-P-C4' energy: -143.233 flat angles P-C4'-P energy: -103.605 tors. eta vs tors. theta energy: -206.121 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2261.817468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.817468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.411261 (E_RNA) where: Base-Base interactions energy: -1571.998 where: short stacking energy: -661.623 Base-Backbone interact. energy: -2.681 local terms energy: -689.731878 where: bonds (distance) C4'-P energy: -122.136 bonds (distance) P-C4' energy: -143.089 flat angles C4'-P-C4' energy: -134.368 flat angles P-C4'-P energy: -91.077 tors. eta vs tors. theta energy: -199.062 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2192.881512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.881512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.170739 (E_RNA) where: Base-Base interactions energy: -1525.125 where: short stacking energy: -656.256 Base-Backbone interact. energy: 0.468 local terms energy: -670.513779 where: bonds (distance) C4'-P energy: -113.162 bonds (distance) P-C4' energy: -128.260 flat angles C4'-P-C4' energy: -131.629 flat angles P-C4'-P energy: -90.475 tors. eta vs tors. theta energy: -206.988 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2151.689573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.689573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.742510 (E_RNA) where: Base-Base interactions energy: -1502.809 where: short stacking energy: -627.382 Base-Backbone interact. energy: -3.538 local terms energy: -647.395434 where: bonds (distance) C4'-P energy: -101.881 bonds (distance) P-C4' energy: -132.023 flat angles C4'-P-C4' energy: -132.682 flat angles P-C4'-P energy: -88.556 tors. eta vs tors. theta energy: -192.254 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: 481 Temperature: 1.100000 Total energy: -2007.416468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.416468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.027372 (E_RNA) where: Base-Base interactions energy: -1381.778 where: short stacking energy: -574.655 Base-Backbone interact. energy: -1.300 local terms energy: -625.949539 where: bonds (distance) C4'-P energy: -115.207 bonds (distance) P-C4' energy: -115.075 flat angles C4'-P-C4' energy: -126.618 flat angles P-C4'-P energy: -91.341 tors. eta vs tors. theta energy: -177.708 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1971.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.618510 (E_RNA) where: Base-Base interactions energy: -1385.230 where: short stacking energy: -582.798 Base-Backbone interact. energy: -2.836 local terms energy: -586.551983 where: bonds (distance) C4'-P energy: -102.818 bonds (distance) P-C4' energy: -93.784 flat angles C4'-P-C4' energy: -135.601 flat angles P-C4'-P energy: -84.197 tors. eta vs tors. theta energy: -170.152 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1853.111821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.111821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.107372 (E_RNA) where: Base-Base interactions energy: -1264.478 where: short stacking energy: -538.132 Base-Backbone interact. energy: -5.558 local terms energy: -586.070566 where: bonds (distance) C4'-P energy: -99.699 bonds (distance) P-C4' energy: -111.874 flat angles C4'-P-C4' energy: -131.566 flat angles P-C4'-P energy: -82.119 tors. eta vs tors. theta energy: -160.812 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1777.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.101540 (E_RNA) where: Base-Base interactions energy: -1213.826 where: short stacking energy: -498.856 Base-Backbone interact. energy: 0.109 local terms energy: -566.384094 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -116.227 flat angles C4'-P-C4' energy: -128.216 flat angles P-C4'-P energy: -91.225 tors. eta vs tors. theta energy: -150.440 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1728.355762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.355762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.427935 (E_RNA) where: Base-Base interactions energy: -1216.944 where: short stacking energy: -518.907 Base-Backbone interact. energy: -3.786 local terms energy: -510.697498 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -85.279 flat angles C4'-P-C4' energy: -123.114 flat angles P-C4'-P energy: -72.488 tors. eta vs tors. theta energy: -147.924 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1647.653361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.653361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.759441 (E_RNA) where: Base-Base interactions energy: -1123.297 where: short stacking energy: -452.225 Base-Backbone interact. energy: -3.707 local terms energy: -523.755763 where: bonds (distance) C4'-P energy: -111.915 bonds (distance) P-C4' energy: -93.481 flat angles C4'-P-C4' energy: -123.642 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -128.997 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2315.183365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.183365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.985193 (E_RNA) where: Base-Base interactions energy: -1587.782 where: short stacking energy: -690.261 Base-Backbone interact. energy: -5.489 local terms energy: -723.714816 where: bonds (distance) C4'-P energy: -131.956 bonds (distance) P-C4' energy: -122.811 flat angles C4'-P-C4' energy: -145.078 flat angles P-C4'-P energy: -102.632 tors. eta vs tors. theta energy: -221.238 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2224.268400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.268400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.852589 (E_RNA) where: Base-Base interactions energy: -1553.115 where: short stacking energy: -648.624 Base-Backbone interact. energy: -2.586 local terms energy: -671.151102 where: bonds (distance) C4'-P energy: -117.209 bonds (distance) P-C4' energy: -126.254 flat angles C4'-P-C4' energy: -136.380 flat angles P-C4'-P energy: -100.837 tors. eta vs tors. theta energy: -190.471 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2189.673103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.673103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.426278 (E_RNA) where: Base-Base interactions energy: -1514.109 where: short stacking energy: -629.598 Base-Backbone interact. energy: -1.538 local terms energy: -675.779670 where: bonds (distance) C4'-P energy: -126.740 bonds (distance) P-C4' energy: -119.897 flat angles C4'-P-C4' energy: -127.010 flat angles P-C4'-P energy: -103.847 tors. eta vs tors. theta energy: -198.285 Dist. restrs. and SS energy: 1.753 (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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2118.438966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.438966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.960642 (E_RNA) where: Base-Base interactions energy: -1477.541 where: short stacking energy: -637.730 Base-Backbone interact. energy: -3.566 local terms energy: -638.853778 where: bonds (distance) C4'-P energy: -104.895 bonds (distance) P-C4' energy: -111.769 flat angles C4'-P-C4' energy: -139.717 flat angles P-C4'-P energy: -97.165 tors. eta vs tors. theta energy: -185.308 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2009.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.075746 (E_RNA) where: Base-Base interactions energy: -1391.031 where: short stacking energy: -587.957 Base-Backbone interact. energy: -1.307 local terms energy: -618.738064 where: bonds (distance) C4'-P energy: -124.233 bonds (distance) P-C4' energy: -110.356 flat angles C4'-P-C4' energy: -121.943 flat angles P-C4'-P energy: -86.208 tors. eta vs tors. theta energy: -175.998 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1926.695079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.695079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.688269 (E_RNA) where: Base-Base interactions energy: -1336.675 where: short stacking energy: -561.364 Base-Backbone interact. energy: 3.318 local terms energy: -596.331387 where: bonds (distance) C4'-P energy: -110.441 bonds (distance) P-C4' energy: -119.033 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -68.274 tors. eta vs tors. theta energy: -170.386 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1817.043164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.043164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.252580 (E_RNA) where: Base-Base interactions energy: -1266.772 where: short stacking energy: -524.265 Base-Backbone interact. energy: 2.929 local terms energy: -555.409362 where: bonds (distance) C4'-P energy: -96.884 bonds (distance) P-C4' energy: -109.478 flat angles C4'-P-C4' energy: -121.692 flat angles P-C4'-P energy: -80.173 tors. eta vs tors. theta energy: -147.183 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1762.305297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.305297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.708392 (E_RNA) where: Base-Base interactions energy: -1199.093 where: short stacking energy: -489.157 Base-Backbone interact. energy: -3.309 local terms energy: -563.306523 where: bonds (distance) C4'-P energy: -99.495 bonds (distance) P-C4' energy: -120.248 flat angles C4'-P-C4' energy: -124.624 flat angles P-C4'-P energy: -84.185 tors. eta vs tors. theta energy: -134.754 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1703.900198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.900198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.047729 (E_RNA) where: Base-Base interactions energy: -1195.284 where: short stacking energy: -499.154 Base-Backbone interact. energy: 0.633 local terms energy: -512.396717 where: bonds (distance) C4'-P energy: -84.002 bonds (distance) P-C4' energy: -97.374 flat angles C4'-P-C4' energy: -121.749 flat angles P-C4'-P energy: -63.950 tors. eta vs tors. theta energy: -145.321 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: 482 Temperature: 1.350000 Total energy: -1693.722810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.722810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.301636 (E_RNA) where: Base-Base interactions energy: -1164.493 where: short stacking energy: -474.865 Base-Backbone interact. energy: -1.644 local terms energy: -530.164534 where: bonds (distance) C4'-P energy: -83.530 bonds (distance) P-C4' energy: -103.854 flat angles C4'-P-C4' energy: -118.345 flat angles P-C4'-P energy: -80.912 tors. eta vs tors. theta energy: -143.523 Dist. restrs. and SS energy: 2.579 (S_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: 483 Temperature: 0.900000 Total energy: -2305.291749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.291749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.448073 (E_RNA) where: Base-Base interactions energy: -1598.395 where: short stacking energy: -664.631 Base-Backbone interact. energy: -5.069 local terms energy: -702.984520 where: bonds (distance) C4'-P energy: -131.516 bonds (distance) P-C4' energy: -123.757 flat angles C4'-P-C4' energy: -145.523 flat angles P-C4'-P energy: -103.794 tors. eta vs tors. theta energy: -198.394 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2240.882960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.882960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.177829 (E_RNA) where: Base-Base interactions energy: -1549.517 where: short stacking energy: -664.039 Base-Backbone interact. energy: -3.080 local terms energy: -689.580605 where: bonds (distance) C4'-P energy: -117.340 bonds (distance) P-C4' energy: -132.674 flat angles C4'-P-C4' energy: -138.835 flat angles P-C4'-P energy: -95.970 tors. eta vs tors. theta energy: -204.761 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2217.795587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.795587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.205862 (E_RNA) where: Base-Base interactions energy: -1523.656 where: short stacking energy: -657.629 Base-Backbone interact. energy: 0.838 local terms energy: -696.387392 where: bonds (distance) C4'-P energy: -115.284 bonds (distance) P-C4' energy: -133.421 flat angles C4'-P-C4' energy: -145.839 flat angles P-C4'-P energy: -89.715 tors. eta vs tors. theta energy: -212.128 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2155.065530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.065530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.633031 (E_RNA) where: Base-Base interactions energy: -1500.277 where: short stacking energy: -615.037 Base-Backbone interact. energy: 3.479 local terms energy: -659.834742 where: bonds (distance) C4'-P energy: -122.381 bonds (distance) P-C4' energy: -119.911 flat angles C4'-P-C4' energy: -142.517 flat angles P-C4'-P energy: -93.045 tors. eta vs tors. theta energy: -181.981 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2056.339484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.339484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.277920 (E_RNA) where: Base-Base interactions energy: -1403.000 where: short stacking energy: -598.872 Base-Backbone interact. energy: -2.394 local terms energy: -652.883944 where: bonds (distance) C4'-P energy: -116.532 bonds (distance) P-C4' energy: -120.550 flat angles C4'-P-C4' energy: -134.498 flat angles P-C4'-P energy: -101.008 tors. eta vs tors. theta energy: -180.295 Dist. restrs. and SS energy: 1.938 (S_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: 483 Temperature: 1.150000 Total energy: -1949.582382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.582382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.016675 (E_RNA) where: Base-Base interactions energy: -1337.738 where: short stacking energy: -589.216 Base-Backbone interact. energy: -1.463 local terms energy: -612.815981 where: bonds (distance) C4'-P energy: -108.205 bonds (distance) P-C4' energy: -123.046 flat angles C4'-P-C4' energy: -120.666 flat angles P-C4'-P energy: -90.034 tors. eta vs tors. theta energy: -170.865 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1839.198976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.198976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.986028 (E_RNA) where: Base-Base interactions energy: -1286.546 where: short stacking energy: -544.529 Base-Backbone interact. energy: -3.150 local terms energy: -551.290551 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -100.851 flat angles C4'-P-C4' energy: -125.055 flat angles P-C4'-P energy: -71.342 tors. eta vs tors. theta energy: -159.151 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1757.590024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.590024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.383520 (E_RNA) where: Base-Base interactions energy: -1216.450 where: short stacking energy: -508.286 Base-Backbone interact. energy: -2.704 local terms energy: -540.229521 where: bonds (distance) C4'-P energy: -120.251 bonds (distance) P-C4' energy: -97.737 flat angles C4'-P-C4' energy: -112.835 flat angles P-C4'-P energy: -69.691 tors. eta vs tors. theta energy: -139.715 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: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1713.339220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.339220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.407615 (E_RNA) where: Base-Base interactions energy: -1205.762 where: short stacking energy: -507.158 Base-Backbone interact. energy: -1.784 local terms energy: -508.861953 where: bonds (distance) C4'-P energy: -97.219 bonds (distance) P-C4' energy: -99.143 flat angles C4'-P-C4' energy: -105.437 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1705.717751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.717751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.026742 (E_RNA) where: Base-Base interactions energy: -1207.797 where: short stacking energy: -496.855 Base-Backbone interact. energy: 1.190 local terms energy: -501.419303 where: bonds (distance) C4'-P energy: -81.241 bonds (distance) P-C4' energy: -104.374 flat angles C4'-P-C4' energy: -101.295 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -139.885 Dist. restrs. and SS energy: 2.309 (S_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: 484 Temperature: 0.900000 Total energy: -2320.053427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.053427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.488874 (E_RNA) where: Base-Base interactions energy: -1605.372 where: short stacking energy: -670.272 Base-Backbone interact. energy: -3.788 local terms energy: -712.329168 where: bonds (distance) C4'-P energy: -115.001 bonds (distance) P-C4' energy: -140.698 flat angles C4'-P-C4' energy: -151.998 flat angles P-C4'-P energy: -93.089 tors. eta vs tors. theta energy: -211.544 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: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2226.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.334782 (E_RNA) where: Base-Base interactions energy: -1537.390 where: short stacking energy: -675.183 Base-Backbone interact. energy: 2.539 local terms energy: -695.483186 where: bonds (distance) C4'-P energy: -116.884 bonds (distance) P-C4' energy: -137.274 flat angles C4'-P-C4' energy: -142.204 flat angles P-C4'-P energy: -99.205 tors. eta vs tors. theta energy: -199.916 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2184.148914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.148914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.548262 (E_RNA) where: Base-Base interactions energy: -1531.990 where: short stacking energy: -632.256 Base-Backbone interact. energy: -2.733 local terms energy: -651.825072 where: bonds (distance) C4'-P energy: -115.631 bonds (distance) P-C4' energy: -120.110 flat angles C4'-P-C4' energy: -137.657 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -203.337 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2140.203446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.203446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.777000 (E_RNA) where: Base-Base interactions energy: -1477.523 where: short stacking energy: -627.610 Base-Backbone interact. energy: -0.579 local terms energy: -663.675472 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -116.330 flat angles C4'-P-C4' energy: -147.724 flat angles P-C4'-P energy: -97.676 tors. eta vs tors. theta energy: -196.158 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2036.930837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.930837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.311993 (E_RNA) where: Base-Base interactions energy: -1419.180 where: short stacking energy: -596.724 Base-Backbone interact. energy: -1.642 local terms energy: -618.489741 where: bonds (distance) C4'-P energy: -111.249 bonds (distance) P-C4' energy: -109.331 flat angles C4'-P-C4' energy: -140.354 flat angles P-C4'-P energy: -92.815 tors. eta vs tors. theta energy: -164.740 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1952.142954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.142954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.603693 (E_RNA) where: Base-Base interactions energy: -1348.203 where: short stacking energy: -566.072 Base-Backbone interact. energy: -0.109 local terms energy: -606.291147 where: bonds (distance) C4'-P energy: -113.026 bonds (distance) P-C4' energy: -107.314 flat angles C4'-P-C4' energy: -130.772 flat angles P-C4'-P energy: -85.863 tors. eta vs tors. theta energy: -169.316 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1848.271347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.271347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.790346 (E_RNA) where: Base-Base interactions energy: -1267.199 where: short stacking energy: -529.715 Base-Backbone interact. energy: -2.457 local terms energy: -581.134693 where: bonds (distance) C4'-P energy: -97.041 bonds (distance) P-C4' energy: -114.527 flat angles C4'-P-C4' energy: -128.898 flat angles P-C4'-P energy: -87.121 tors. eta vs tors. theta energy: -153.548 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1782.972719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.021414 (E_RNA) where: Base-Base interactions energy: -1229.987 where: short stacking energy: -498.081 Base-Backbone interact. energy: 3.366 local terms energy: -558.401238 where: bonds (distance) C4'-P energy: -101.779 bonds (distance) P-C4' energy: -109.569 flat angles C4'-P-C4' energy: -134.060 flat angles P-C4'-P energy: -72.556 tors. eta vs tors. theta energy: -140.438 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1698.146914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.146914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.545983 (E_RNA) where: Base-Base interactions energy: -1168.700 where: short stacking energy: -498.583 Base-Backbone interact. energy: 1.759 local terms energy: -533.604987 where: bonds (distance) C4'-P energy: -112.114 bonds (distance) P-C4' energy: -94.318 flat angles C4'-P-C4' energy: -124.892 flat angles P-C4'-P energy: -70.166 tors. eta vs tors. theta energy: -132.115 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1677.486092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.486092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.710580 (E_RNA) where: Base-Base interactions energy: -1192.599 where: short stacking energy: -494.972 Base-Backbone interact. energy: -0.658 local terms energy: -490.453824 where: bonds (distance) C4'-P energy: -83.528 bonds (distance) P-C4' energy: -89.609 flat angles C4'-P-C4' energy: -108.359 flat angles P-C4'-P energy: -68.751 tors. eta vs tors. theta energy: -140.207 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2306.510607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.510607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.670426 (E_RNA) where: Base-Base interactions energy: -1605.566 where: short stacking energy: -666.368 Base-Backbone interact. energy: -0.653 local terms energy: -701.451423 where: bonds (distance) C4'-P energy: -121.926 bonds (distance) P-C4' energy: -128.453 flat angles C4'-P-C4' energy: -141.877 flat angles P-C4'-P energy: -105.823 tors. eta vs tors. theta energy: -203.372 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: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2241.631677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.631677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.955843 (E_RNA) where: Base-Base interactions energy: -1535.851 where: short stacking energy: -649.305 Base-Backbone interact. energy: -2.278 local terms energy: -705.826603 where: bonds (distance) C4'-P energy: -117.090 bonds (distance) P-C4' energy: -126.970 flat angles C4'-P-C4' energy: -153.010 flat angles P-C4'-P energy: -103.197 tors. eta vs tors. theta energy: -205.560 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2170.233275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.233275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.410181 (E_RNA) where: Base-Base interactions energy: -1499.096 where: short stacking energy: -637.330 Base-Backbone interact. energy: -2.796 local terms energy: -670.518392 where: bonds (distance) C4'-P energy: -125.350 bonds (distance) P-C4' energy: -122.351 flat angles C4'-P-C4' energy: -140.485 flat angles P-C4'-P energy: -91.235 tors. eta vs tors. theta energy: -191.097 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2150.100371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.100371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.646392 (E_RNA) where: Base-Base interactions energy: -1507.078 where: short stacking energy: -647.050 Base-Backbone interact. energy: -1.738 local terms energy: -643.830029 where: bonds (distance) C4'-P energy: -112.046 bonds (distance) P-C4' energy: -113.834 flat angles C4'-P-C4' energy: -136.492 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -197.609 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2010.294116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.294116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.441294 (E_RNA) where: Base-Base interactions energy: -1389.389 where: short stacking energy: -566.520 Base-Backbone interact. energy: -1.748 local terms energy: -624.304127 where: bonds (distance) C4'-P energy: -118.046 bonds (distance) P-C4' energy: -119.226 flat angles C4'-P-C4' energy: -131.101 flat angles P-C4'-P energy: -85.792 tors. eta vs tors. theta energy: -170.139 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: 485 Temperature: 1.150000 Total energy: -1975.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.378757 (E_RNA) where: Base-Base interactions energy: -1346.103 where: short stacking energy: -571.043 Base-Backbone interact. energy: -2.631 local terms energy: -627.645084 where: bonds (distance) C4'-P energy: -117.131 bonds (distance) P-C4' energy: -116.642 flat angles C4'-P-C4' energy: -132.835 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -175.186 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1826.304286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.304286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.673227 (E_RNA) where: Base-Base interactions energy: -1259.075 where: short stacking energy: -515.051 Base-Backbone interact. energy: -2.146 local terms energy: -568.452428 where: bonds (distance) C4'-P energy: -105.461 bonds (distance) P-C4' energy: -117.534 flat angles C4'-P-C4' energy: -121.330 flat angles P-C4'-P energy: -71.713 tors. eta vs tors. theta energy: -152.415 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1766.217964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.217964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.446562 (E_RNA) where: Base-Base interactions energy: -1224.878 where: short stacking energy: -520.091 Base-Backbone interact. energy: -3.712 local terms energy: -542.856193 where: bonds (distance) C4'-P energy: -102.325 bonds (distance) P-C4' energy: -98.283 flat angles C4'-P-C4' energy: -114.797 flat angles P-C4'-P energy: -80.603 tors. eta vs tors. theta energy: -146.848 Dist. restrs. and SS energy: 5.229 (S_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: 485 Temperature: 1.300000 Total energy: -1707.850291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.563303 (E_RNA) where: Base-Base interactions energy: -1187.906 where: short stacking energy: -491.527 Base-Backbone interact. energy: 2.892 local terms energy: -525.549509 where: bonds (distance) C4'-P energy: -87.965 bonds (distance) P-C4' energy: -107.035 flat angles C4'-P-C4' energy: -116.882 flat angles P-C4'-P energy: -61.041 tors. eta vs tors. theta energy: -152.626 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: 485 Temperature: 1.350000 Total energy: -1624.228773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.228773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.427548 (E_RNA) where: Base-Base interactions energy: -1144.603 where: short stacking energy: -460.134 Base-Backbone interact. energy: -1.770 local terms energy: -481.054629 where: bonds (distance) C4'-P energy: -82.062 bonds (distance) P-C4' energy: -109.947 flat angles C4'-P-C4' energy: -103.642 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -121.775 Dist. restrs. and SS energy: 3.199 (S_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: 486 Temperature: 0.900000 Total energy: -2305.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.766344 (E_RNA) where: Base-Base interactions energy: -1606.145 where: short stacking energy: -655.266 Base-Backbone interact. energy: -5.055 local terms energy: -696.565934 where: bonds (distance) C4'-P energy: -125.053 bonds (distance) P-C4' energy: -134.810 flat angles C4'-P-C4' energy: -149.078 flat angles P-C4'-P energy: -91.603 tors. eta vs tors. theta energy: -196.022 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2246.919879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.919879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.071737 (E_RNA) where: Base-Base interactions energy: -1568.635 where: short stacking energy: -661.935 Base-Backbone interact. energy: -0.713 local terms energy: -680.723690 where: bonds (distance) C4'-P energy: -124.588 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -140.343 flat angles P-C4'-P energy: -93.826 tors. eta vs tors. theta energy: -199.403 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2212.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.365521 (E_RNA) where: Base-Base interactions energy: -1537.943 where: short stacking energy: -673.369 Base-Backbone interact. energy: -1.942 local terms energy: -673.480675 where: bonds (distance) C4'-P energy: -120.421 bonds (distance) P-C4' energy: -114.805 flat angles C4'-P-C4' energy: -141.294 flat angles P-C4'-P energy: -90.469 tors. eta vs tors. theta energy: -206.492 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2133.985308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.985308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.009102 (E_RNA) where: Base-Base interactions energy: -1486.178 where: short stacking energy: -625.738 Base-Backbone interact. energy: -1.109 local terms energy: -648.721336 where: bonds (distance) C4'-P energy: -104.557 bonds (distance) P-C4' energy: -124.099 flat angles C4'-P-C4' energy: -145.391 flat angles P-C4'-P energy: -85.978 tors. eta vs tors. theta energy: -188.696 Dist. restrs. and SS energy: 2.024 (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: 486 Temperature: 1.100000 Total energy: -2042.029095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.029095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.572455 (E_RNA) where: Base-Base interactions energy: -1441.454 where: short stacking energy: -606.288 Base-Backbone interact. energy: -0.037 local terms energy: -602.081523 where: bonds (distance) C4'-P energy: -101.227 bonds (distance) P-C4' energy: -115.872 flat angles C4'-P-C4' energy: -140.110 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -180.114 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1944.158211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.158211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.869428 (E_RNA) where: Base-Base interactions energy: -1370.192 where: short stacking energy: -556.884 Base-Backbone interact. energy: -2.160 local terms energy: -574.517538 where: bonds (distance) C4'-P energy: -98.560 bonds (distance) P-C4' energy: -100.026 flat angles C4'-P-C4' energy: -132.578 flat angles P-C4'-P energy: -82.066 tors. eta vs tors. theta energy: -161.287 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1812.259877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.621931 (E_RNA) where: Base-Base interactions energy: -1271.401 where: short stacking energy: -536.245 Base-Backbone interact. energy: -2.923 local terms energy: -541.298087 where: bonds (distance) C4'-P energy: -81.236 bonds (distance) P-C4' energy: -110.669 flat angles C4'-P-C4' energy: -118.361 flat angles P-C4'-P energy: -81.678 tors. eta vs tors. theta energy: -149.354 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1739.467090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.467090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.569071 (E_RNA) where: Base-Base interactions energy: -1217.026 where: short stacking energy: -516.931 Base-Backbone interact. energy: -1.358 local terms energy: -527.184881 where: bonds (distance) C4'-P energy: -99.587 bonds (distance) P-C4' energy: -107.762 flat angles C4'-P-C4' energy: -114.474 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -151.588 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1723.305158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.305158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.992090 (E_RNA) where: Base-Base interactions energy: -1208.969 where: short stacking energy: -493.559 Base-Backbone interact. energy: -3.114 local terms energy: -512.909554 where: bonds (distance) C4'-P energy: -85.593 bonds (distance) P-C4' energy: -100.038 flat angles C4'-P-C4' energy: -116.205 flat angles P-C4'-P energy: -74.534 tors. eta vs tors. theta energy: -136.539 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1608.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.739412 (E_RNA) where: Base-Base interactions energy: -1130.952 where: short stacking energy: -451.236 Base-Backbone interact. energy: -1.070 local terms energy: -484.717918 where: bonds (distance) C4'-P energy: -103.699 bonds (distance) P-C4' energy: -84.802 flat angles C4'-P-C4' energy: -104.055 flat angles P-C4'-P energy: -64.604 tors. eta vs tors. theta energy: -127.558 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2312.696900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.696900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.895069 (E_RNA) where: Base-Base interactions energy: -1610.028 where: short stacking energy: -684.449 Base-Backbone interact. energy: -1.019 local terms energy: -703.848108 where: bonds (distance) C4'-P energy: -122.880 bonds (distance) P-C4' energy: -127.140 flat angles C4'-P-C4' energy: -144.768 flat angles P-C4'-P energy: -101.703 tors. eta vs tors. theta energy: -207.358 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: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2241.543629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.543629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.890781 (E_RNA) where: Base-Base interactions energy: -1568.776 where: short stacking energy: -641.512 Base-Backbone interact. energy: -1.923 local terms energy: -672.191252 where: bonds (distance) C4'-P energy: -120.550 bonds (distance) P-C4' energy: -108.879 flat angles C4'-P-C4' energy: -127.131 flat angles P-C4'-P energy: -117.080 tors. eta vs tors. theta energy: -198.550 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2221.650466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.650466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.018912 (E_RNA) where: Base-Base interactions energy: -1548.727 where: short stacking energy: -673.226 Base-Backbone interact. energy: -2.115 local terms energy: -672.177125 where: bonds (distance) C4'-P energy: -116.982 bonds (distance) P-C4' energy: -114.519 flat angles C4'-P-C4' energy: -143.990 flat angles P-C4'-P energy: -91.315 tors. eta vs tors. theta energy: -205.372 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2101.152869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.152869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.789569 (E_RNA) where: Base-Base interactions energy: -1482.256 where: short stacking energy: -628.995 Base-Backbone interact. energy: -2.249 local terms energy: -619.284976 where: bonds (distance) C4'-P energy: -97.625 bonds (distance) P-C4' energy: -104.465 flat angles C4'-P-C4' energy: -137.847 flat angles P-C4'-P energy: -87.598 tors. eta vs tors. theta energy: -191.750 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2053.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.098458 (E_RNA) where: Base-Base interactions energy: -1432.955 where: short stacking energy: -611.302 Base-Backbone interact. energy: 1.431 local terms energy: -623.574224 where: bonds (distance) C4'-P energy: -107.836 bonds (distance) P-C4' energy: -109.576 flat angles C4'-P-C4' energy: -134.417 flat angles P-C4'-P energy: -87.463 tors. eta vs tors. theta energy: -184.282 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1971.191973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.191973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.258718 (E_RNA) where: Base-Base interactions energy: -1350.437 where: short stacking energy: -563.667 Base-Backbone interact. energy: -1.895 local terms energy: -621.926584 where: bonds (distance) C4'-P energy: -117.793 bonds (distance) P-C4' energy: -107.848 flat angles C4'-P-C4' energy: -138.815 flat angles P-C4'-P energy: -78.992 tors. eta vs tors. theta energy: -178.479 Dist. restrs. and SS energy: 3.067 (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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1836.856503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.856503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.887404 (E_RNA) where: Base-Base interactions energy: -1269.846 where: short stacking energy: -531.453 Base-Backbone interact. energy: -2.927 local terms energy: -565.114636 where: bonds (distance) C4'-P energy: -119.942 bonds (distance) P-C4' energy: -108.125 flat angles C4'-P-C4' energy: -122.325 flat angles P-C4'-P energy: -73.681 tors. eta vs tors. theta energy: -141.041 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1816.056951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.056951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.272469 (E_RNA) where: Base-Base interactions energy: -1257.416 where: short stacking energy: -525.963 Base-Backbone interact. energy: -1.638 local terms energy: -560.218993 where: bonds (distance) C4'-P energy: -104.006 bonds (distance) P-C4' energy: -114.267 flat angles C4'-P-C4' energy: -116.631 flat angles P-C4'-P energy: -68.659 tors. eta vs tors. theta energy: -156.656 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1754.037086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.037086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.999937 (E_RNA) where: Base-Base interactions energy: -1221.769 where: short stacking energy: -506.772 Base-Backbone interact. energy: -2.162 local terms energy: -533.068692 where: bonds (distance) C4'-P energy: -87.964 bonds (distance) P-C4' energy: -110.257 flat angles C4'-P-C4' energy: -110.866 flat angles P-C4'-P energy: -79.174 tors. eta vs tors. theta energy: -144.809 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1578.593721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.593721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.859368 (E_RNA) where: Base-Base interactions energy: -1083.823 where: short stacking energy: -440.649 Base-Backbone interact. energy: 0.171 local terms energy: -510.208035 where: bonds (distance) C4'-P energy: -96.890 bonds (distance) P-C4' energy: -112.071 flat angles C4'-P-C4' energy: -116.487 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -116.194 Dist. restrs. and SS energy: 15.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2340.199209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.199209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.075193 (E_RNA) where: Base-Base interactions energy: -1625.144 where: short stacking energy: -671.996 Base-Backbone interact. energy: -1.226 local terms energy: -715.704806 where: bonds (distance) C4'-P energy: -125.486 bonds (distance) P-C4' energy: -133.827 flat angles C4'-P-C4' energy: -147.535 flat angles P-C4'-P energy: -100.424 tors. eta vs tors. theta energy: -208.434 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2255.241407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.241407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.371467 (E_RNA) where: Base-Base interactions energy: -1556.920 where: short stacking energy: -649.030 Base-Backbone interact. energy: -2.332 local terms energy: -698.119870 where: bonds (distance) C4'-P energy: -135.204 bonds (distance) P-C4' energy: -117.420 flat angles C4'-P-C4' energy: -141.217 flat angles P-C4'-P energy: -110.768 tors. eta vs tors. theta energy: -193.512 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: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2197.904414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.904414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.141694 (E_RNA) where: Base-Base interactions energy: -1499.885 where: short stacking energy: -641.948 Base-Backbone interact. energy: 1.962 local terms energy: -701.219032 where: bonds (distance) C4'-P energy: -132.150 bonds (distance) P-C4' energy: -118.249 flat angles C4'-P-C4' energy: -140.852 flat angles P-C4'-P energy: -106.414 tors. eta vs tors. theta energy: -203.555 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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2128.378864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.378864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.500839 (E_RNA) where: Base-Base interactions energy: -1471.268 where: short stacking energy: -619.668 Base-Backbone interact. energy: -4.962 local terms energy: -653.271203 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -115.060 flat angles C4'-P-C4' energy: -134.245 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -197.725 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2026.410417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.410417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.111412 (E_RNA) where: Base-Base interactions energy: -1404.116 where: short stacking energy: -569.095 Base-Backbone interact. energy: 2.438 local terms energy: -626.433825 where: bonds (distance) C4'-P energy: -116.731 bonds (distance) P-C4' energy: -111.691 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -172.002 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1969.778831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.778831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.727667 (E_RNA) where: Base-Base interactions energy: -1361.160 where: short stacking energy: -583.586 Base-Backbone interact. energy: 1.441 local terms energy: -613.009112 where: bonds (distance) C4'-P energy: -117.402 bonds (distance) P-C4' energy: -119.573 flat angles C4'-P-C4' energy: -127.970 flat angles P-C4'-P energy: -78.423 tors. eta vs tors. theta energy: -169.641 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1902.573535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.573535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.288137 (E_RNA) where: Base-Base interactions energy: -1340.973 where: short stacking energy: -562.697 Base-Backbone interact. energy: -1.750 local terms energy: -562.565318 where: bonds (distance) C4'-P energy: -91.834 bonds (distance) P-C4' energy: -107.482 flat angles C4'-P-C4' energy: -122.495 flat angles P-C4'-P energy: -75.321 tors. eta vs tors. theta energy: -165.433 Dist. restrs. and SS energy: 2.715 (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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1805.713574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.713574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.162251 (E_RNA) where: Base-Base interactions energy: -1244.337 where: short stacking energy: -540.384 Base-Backbone interact. energy: 0.701 local terms energy: -564.526280 where: bonds (distance) C4'-P energy: -106.551 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -125.930 flat angles P-C4'-P energy: -78.956 tors. eta vs tors. theta energy: -153.567 Dist. restrs. and SS energy: 2.449 (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: 488 Temperature: 1.300000 Total energy: -1735.758870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.758870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.522286 (E_RNA) where: Base-Base interactions energy: -1196.284 where: short stacking energy: -496.567 Base-Backbone interact. energy: -0.515 local terms energy: -547.724122 where: bonds (distance) C4'-P energy: -116.373 bonds (distance) P-C4' energy: -104.702 flat angles C4'-P-C4' energy: -115.394 flat angles P-C4'-P energy: -79.129 tors. eta vs tors. theta energy: -132.127 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1545.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.176432 (E_RNA) where: Base-Base interactions energy: -1078.485 where: short stacking energy: -470.990 Base-Backbone interact. energy: -0.797 local terms energy: -471.894341 where: bonds (distance) C4'-P energy: -94.691 bonds (distance) P-C4' energy: -83.215 flat angles C4'-P-C4' energy: -113.468 flat angles P-C4'-P energy: -65.859 tors. eta vs tors. theta energy: -114.662 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2308.115269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.115269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.413050 (E_RNA) where: Base-Base interactions energy: -1620.246 where: short stacking energy: -686.617 Base-Backbone interact. energy: -3.634 local terms energy: -685.533531 where: bonds (distance) C4'-P energy: -115.477 bonds (distance) P-C4' energy: -130.258 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -103.562 tors. eta vs tors. theta energy: -200.362 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2241.005523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.005523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.403148 (E_RNA) where: Base-Base interactions energy: -1561.961 where: short stacking energy: -647.143 Base-Backbone interact. energy: -1.374 local terms energy: -679.068302 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -125.271 flat angles C4'-P-C4' energy: -136.205 flat angles P-C4'-P energy: -103.319 tors. eta vs tors. theta energy: -199.932 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2185.167220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.167220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.385101 (E_RNA) where: Base-Base interactions energy: -1534.767 where: short stacking energy: -655.404 Base-Backbone interact. energy: -0.698 local terms energy: -650.920492 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -109.031 flat angles C4'-P-C4' energy: -130.194 flat angles P-C4'-P energy: -97.813 tors. eta vs tors. theta energy: -204.852 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2127.669678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.669678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.958444 (E_RNA) where: Base-Base interactions energy: -1465.523 where: short stacking energy: -605.770 Base-Backbone interact. energy: -3.386 local terms energy: -662.049091 where: bonds (distance) C4'-P energy: -116.809 bonds (distance) P-C4' energy: -132.123 flat angles C4'-P-C4' energy: -135.531 flat angles P-C4'-P energy: -89.268 tors. eta vs tors. theta energy: -188.317 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2053.772566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.772566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.045707 (E_RNA) where: Base-Base interactions energy: -1430.660 where: short stacking energy: -592.311 Base-Backbone interact. energy: -1.439 local terms energy: -624.947010 where: bonds (distance) C4'-P energy: -98.734 bonds (distance) P-C4' energy: -126.363 flat angles C4'-P-C4' energy: -131.704 flat angles P-C4'-P energy: -89.940 tors. eta vs tors. theta energy: -178.206 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1962.313757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.313757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.638285 (E_RNA) where: Base-Base interactions energy: -1357.268 where: short stacking energy: -567.056 Base-Backbone interact. energy: -3.323 local terms energy: -604.046711 where: bonds (distance) C4'-P energy: -100.774 bonds (distance) P-C4' energy: -115.246 flat angles C4'-P-C4' energy: -132.889 flat angles P-C4'-P energy: -79.845 tors. eta vs tors. theta energy: -175.293 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1894.935759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.935759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.060578 (E_RNA) where: Base-Base interactions energy: -1337.261 where: short stacking energy: -554.188 Base-Backbone interact. energy: -1.300 local terms energy: -558.499891 where: bonds (distance) C4'-P energy: -101.752 bonds (distance) P-C4' energy: -82.703 flat angles C4'-P-C4' energy: -119.431 flat angles P-C4'-P energy: -95.355 tors. eta vs tors. theta energy: -159.260 Dist. restrs. and SS energy: 2.125 (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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1787.861528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.861528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.431574 (E_RNA) where: Base-Base interactions energy: -1245.829 where: short stacking energy: -524.699 Base-Backbone interact. energy: -0.373 local terms energy: -544.229675 where: bonds (distance) C4'-P energy: -104.175 bonds (distance) P-C4' energy: -110.386 flat angles C4'-P-C4' energy: -111.138 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -143.023 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1730.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.033048 (E_RNA) where: Base-Base interactions energy: -1200.145 where: short stacking energy: -490.690 Base-Backbone interact. energy: -0.744 local terms energy: -532.144368 where: bonds (distance) C4'-P energy: -93.411 bonds (distance) P-C4' energy: -111.793 flat angles C4'-P-C4' energy: -116.706 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -141.891 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1635.724049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.724049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.762002 (E_RNA) where: Base-Base interactions energy: -1139.327 where: short stacking energy: -443.540 Base-Backbone interact. energy: 0.117 local terms energy: -498.551811 where: bonds (distance) C4'-P energy: -102.811 bonds (distance) P-C4' energy: -83.620 flat angles C4'-P-C4' energy: -106.971 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -132.502 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2340.166190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.166190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.951868 (E_RNA) where: Base-Base interactions energy: -1624.776 where: short stacking energy: -697.006 Base-Backbone interact. energy: -3.385 local terms energy: -712.791195 where: bonds (distance) C4'-P energy: -113.934 bonds (distance) P-C4' energy: -127.550 flat angles C4'-P-C4' energy: -158.826 flat angles P-C4'-P energy: -96.291 tors. eta vs tors. theta energy: -216.190 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2240.776912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.776912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.476857 (E_RNA) where: Base-Base interactions energy: -1564.297 where: short stacking energy: -652.288 Base-Backbone interact. energy: 1.493 local terms energy: -679.672730 where: bonds (distance) C4'-P energy: -117.693 bonds (distance) P-C4' energy: -111.652 flat angles C4'-P-C4' energy: -155.698 flat angles P-C4'-P energy: -86.312 tors. eta vs tors. theta energy: -208.318 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2201.226528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.226528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.159752 (E_RNA) where: Base-Base interactions energy: -1530.922 where: short stacking energy: -639.471 Base-Backbone interact. energy: -0.387 local terms energy: -671.850203 where: bonds (distance) C4'-P energy: -124.155 bonds (distance) P-C4' energy: -123.486 flat angles C4'-P-C4' energy: -141.874 flat angles P-C4'-P energy: -84.624 tors. eta vs tors. theta energy: -197.712 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: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2113.114493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.114493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.748762 (E_RNA) where: Base-Base interactions energy: -1462.230 where: short stacking energy: -603.767 Base-Backbone interact. energy: 0.066 local terms energy: -653.584570 where: bonds (distance) C4'-P energy: -112.600 bonds (distance) P-C4' energy: -124.948 flat angles C4'-P-C4' energy: -135.303 flat angles P-C4'-P energy: -95.515 tors. eta vs tors. theta energy: -185.218 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2058.115405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.115405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.233627 (E_RNA) where: Base-Base interactions energy: -1415.897 where: short stacking energy: -599.324 Base-Backbone interact. energy: -1.651 local terms energy: -642.685973 where: bonds (distance) C4'-P energy: -111.657 bonds (distance) P-C4' energy: -111.930 flat angles C4'-P-C4' energy: -143.037 flat angles P-C4'-P energy: -93.939 tors. eta vs tors. theta energy: -182.124 Dist. restrs. and SS energy: 2.118 (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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1949.610282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.610282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.923985 (E_RNA) where: Base-Base interactions energy: -1353.937 where: short stacking energy: -564.313 Base-Backbone interact. energy: -4.572 local terms energy: -593.415401 where: bonds (distance) C4'-P energy: -98.248 bonds (distance) P-C4' energy: -103.987 flat angles C4'-P-C4' energy: -125.954 flat angles P-C4'-P energy: -95.366 tors. eta vs tors. theta energy: -169.861 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: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1887.696043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.696043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.188761 (E_RNA) where: Base-Base interactions energy: -1294.128 where: short stacking energy: -571.972 Base-Backbone interact. energy: -0.149 local terms energy: -595.911832 where: bonds (distance) C4'-P energy: -108.954 bonds (distance) P-C4' energy: -117.854 flat angles C4'-P-C4' energy: -122.127 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -167.387 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1828.547554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.547554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.876388 (E_RNA) where: Base-Base interactions energy: -1244.267 where: short stacking energy: -520.302 Base-Backbone interact. energy: -2.501 local terms energy: -584.108247 where: bonds (distance) C4'-P energy: -113.645 bonds (distance) P-C4' energy: -104.444 flat angles C4'-P-C4' energy: -123.148 flat angles P-C4'-P energy: -85.478 tors. eta vs tors. theta energy: -157.394 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1682.882642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.882642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.767311 (E_RNA) where: Base-Base interactions energy: -1151.384 where: short stacking energy: -493.336 Base-Backbone interact. energy: -1.752 local terms energy: -534.631675 where: bonds (distance) C4'-P energy: -114.691 bonds (distance) P-C4' energy: -98.911 flat angles C4'-P-C4' energy: -103.714 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -147.888 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1687.225466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.225466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.495505 (E_RNA) where: Base-Base interactions energy: -1188.667 where: short stacking energy: -488.030 Base-Backbone interact. energy: 3.101 local terms energy: -504.928956 where: bonds (distance) C4'-P energy: -82.752 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -111.796 flat angles P-C4'-P energy: -85.090 tors. eta vs tors. theta energy: -131.457 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2315.575744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.575744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.562114 (E_RNA) where: Base-Base interactions energy: -1569.488 where: short stacking energy: -687.969 Base-Backbone interact. energy: -4.817 local terms energy: -743.257537 where: bonds (distance) C4'-P energy: -141.364 bonds (distance) P-C4' energy: -125.856 flat angles C4'-P-C4' energy: -153.661 flat angles P-C4'-P energy: -109.353 tors. eta vs tors. theta energy: -213.024 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2237.043242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.043242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.440070 (E_RNA) where: Base-Base interactions energy: -1558.573 where: short stacking energy: -652.920 Base-Backbone interact. energy: -3.235 local terms energy: -676.632284 where: bonds (distance) C4'-P energy: -120.804 bonds (distance) P-C4' energy: -124.481 flat angles C4'-P-C4' energy: -135.502 flat angles P-C4'-P energy: -94.407 tors. eta vs tors. theta energy: -201.438 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2214.702756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.702756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.361646 (E_RNA) where: Base-Base interactions energy: -1540.732 where: short stacking energy: -634.146 Base-Backbone interact. energy: -1.873 local terms energy: -673.756282 where: bonds (distance) C4'-P energy: -100.896 bonds (distance) P-C4' energy: -126.931 flat angles C4'-P-C4' energy: -149.658 flat angles P-C4'-P energy: -94.607 tors. eta vs tors. theta energy: -201.665 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2089.236418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.236418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.314845 (E_RNA) where: Base-Base interactions energy: -1436.037 where: short stacking energy: -592.302 Base-Backbone interact. energy: -1.626 local terms energy: -653.650965 where: bonds (distance) C4'-P energy: -114.245 bonds (distance) P-C4' energy: -120.841 flat angles C4'-P-C4' energy: -141.193 flat angles P-C4'-P energy: -101.317 tors. eta vs tors. theta energy: -176.055 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2059.165629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.165629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.783981 (E_RNA) where: Base-Base interactions energy: -1422.596 where: short stacking energy: -634.229 Base-Backbone interact. energy: -2.205 local terms energy: -636.983399 where: bonds (distance) C4'-P energy: -102.956 bonds (distance) P-C4' energy: -110.822 flat angles C4'-P-C4' energy: -136.545 flat angles P-C4'-P energy: -93.576 tors. eta vs tors. theta energy: -193.085 Dist. restrs. and SS energy: 2.618 (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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1920.358926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.358926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.940126 (E_RNA) where: Base-Base interactions energy: -1310.795 where: short stacking energy: -568.353 Base-Backbone interact. energy: -3.404 local terms energy: -608.741162 where: bonds (distance) C4'-P energy: -120.274 bonds (distance) P-C4' energy: -104.882 flat angles C4'-P-C4' energy: -126.131 flat angles P-C4'-P energy: -86.066 tors. eta vs tors. theta energy: -171.388 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1910.364582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.364582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.026776 (E_RNA) where: Base-Base interactions energy: -1312.584 where: short stacking energy: -530.391 Base-Backbone interact. energy: 0.470 local terms energy: -600.912294 where: bonds (distance) C4'-P energy: -106.200 bonds (distance) P-C4' energy: -117.809 flat angles C4'-P-C4' energy: -128.696 flat angles P-C4'-P energy: -84.533 tors. eta vs tors. theta energy: -163.674 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1822.742940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.742940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.939101 (E_RNA) where: Base-Base interactions energy: -1263.679 where: short stacking energy: -544.942 Base-Backbone interact. energy: 1.413 local terms energy: -562.674013 where: bonds (distance) C4'-P energy: -91.760 bonds (distance) P-C4' energy: -113.187 flat angles C4'-P-C4' energy: -121.046 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -162.456 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1637.513552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.513552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.806619 (E_RNA) where: Base-Base interactions energy: -1138.812 where: short stacking energy: -461.346 Base-Backbone interact. energy: -1.822 local terms energy: -500.172030 where: bonds (distance) C4'-P energy: -92.567 bonds (distance) P-C4' energy: -104.647 flat angles C4'-P-C4' energy: -110.513 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -121.880 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1633.560629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.560629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.535266 (E_RNA) where: Base-Base interactions energy: -1150.034 where: short stacking energy: -448.652 Base-Backbone interact. energy: -3.301 local terms energy: -483.200561 where: bonds (distance) C4'-P energy: -91.576 bonds (distance) P-C4' energy: -92.093 flat angles C4'-P-C4' energy: -110.697 flat angles P-C4'-P energy: -70.339 tors. eta vs tors. theta energy: -118.495 Dist. restrs. and SS energy: 2.975 (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: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2322.934650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.934650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.123542 (E_RNA) where: Base-Base interactions energy: -1609.684 where: short stacking energy: -663.100 Base-Backbone interact. energy: -5.855 local terms energy: -709.584391 where: bonds (distance) C4'-P energy: -117.637 bonds (distance) P-C4' energy: -133.887 flat angles C4'-P-C4' energy: -147.950 flat angles P-C4'-P energy: -105.125 tors. eta vs tors. theta energy: -204.986 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2238.334906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.334906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.810032 (E_RNA) where: Base-Base interactions energy: -1572.062 where: short stacking energy: -672.540 Base-Backbone interact. energy: -3.934 local terms energy: -663.814262 where: bonds (distance) C4'-P energy: -119.524 bonds (distance) P-C4' energy: -105.412 flat angles C4'-P-C4' energy: -143.540 flat angles P-C4'-P energy: -90.633 tors. eta vs tors. theta energy: -204.705 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: 492 Temperature: 1.000000 Total energy: -2230.068823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.068823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.879137 (E_RNA) where: Base-Base interactions energy: -1542.108 where: short stacking energy: -642.599 Base-Backbone interact. energy: -1.944 local terms energy: -687.826557 where: bonds (distance) C4'-P energy: -117.120 bonds (distance) P-C4' energy: -120.075 flat angles C4'-P-C4' energy: -145.391 flat angles P-C4'-P energy: -108.392 tors. eta vs tors. theta energy: -196.848 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: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2137.099357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.099357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.382056 (E_RNA) where: Base-Base interactions energy: -1477.420 where: short stacking energy: -637.905 Base-Backbone interact. energy: -4.279 local terms energy: -656.683441 where: bonds (distance) C4'-P energy: -118.685 bonds (distance) P-C4' energy: -118.544 flat angles C4'-P-C4' energy: -130.589 flat angles P-C4'-P energy: -81.886 tors. eta vs tors. theta energy: -206.978 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2012.833593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.833593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.178401 (E_RNA) where: Base-Base interactions energy: -1391.945 where: short stacking energy: -582.828 Base-Backbone interact. energy: -0.698 local terms energy: -621.534980 where: bonds (distance) C4'-P energy: -123.010 bonds (distance) P-C4' energy: -128.675 flat angles C4'-P-C4' energy: -128.452 flat angles P-C4'-P energy: -73.699 tors. eta vs tors. theta energy: -167.699 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1903.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.201318 (E_RNA) where: Base-Base interactions energy: -1308.679 where: short stacking energy: -558.441 Base-Backbone interact. energy: 2.017 local terms energy: -598.539626 where: bonds (distance) C4'-P energy: -106.664 bonds (distance) P-C4' energy: -116.193 flat angles C4'-P-C4' energy: -120.481 flat angles P-C4'-P energy: -87.198 tors. eta vs tors. theta energy: -168.004 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1925.837494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.837494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.766261 (E_RNA) where: Base-Base interactions energy: -1318.248 where: short stacking energy: -562.664 Base-Backbone interact. energy: -0.803 local terms energy: -609.714922 where: bonds (distance) C4'-P energy: -103.200 bonds (distance) P-C4' energy: -120.027 flat angles C4'-P-C4' energy: -130.845 flat angles P-C4'-P energy: -89.260 tors. eta vs tors. theta energy: -166.383 Dist. restrs. and SS energy: 2.929 (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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1769.887266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.887266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.745996 (E_RNA) where: Base-Base interactions energy: -1230.957 where: short stacking energy: -505.517 Base-Backbone interact. energy: 1.128 local terms energy: -542.916418 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -114.157 flat angles C4'-P-C4' energy: -109.154 flat angles P-C4'-P energy: -78.764 tors. eta vs tors. theta energy: -139.413 Dist. restrs. and SS energy: 2.859 (S_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: 492 Temperature: 1.300000 Total energy: -1693.748859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.748859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.425447 (E_RNA) where: Base-Base interactions energy: -1144.219 where: short stacking energy: -479.029 Base-Backbone interact. energy: -0.912 local terms energy: -551.295117 where: bonds (distance) C4'-P energy: -100.288 bonds (distance) P-C4' energy: -124.206 flat angles C4'-P-C4' energy: -122.795 flat angles P-C4'-P energy: -74.220 tors. eta vs tors. theta energy: -129.787 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1621.408319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.408319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.711808 (E_RNA) where: Base-Base interactions energy: -1137.997 where: short stacking energy: -479.588 Base-Backbone interact. energy: -1.836 local terms energy: -490.878911 where: bonds (distance) C4'-P energy: -90.880 bonds (distance) P-C4' energy: -87.106 flat angles C4'-P-C4' energy: -117.873 flat angles P-C4'-P energy: -70.016 tors. eta vs tors. theta energy: -125.004 Dist. restrs. and SS energy: 9.303 (S_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: 493 Temperature: 0.900000 Total energy: -2335.728260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.728260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.673623 (E_RNA) where: Base-Base interactions energy: -1612.954 where: short stacking energy: -658.897 Base-Backbone interact. energy: -3.344 local terms energy: -720.375101 where: bonds (distance) C4'-P energy: -118.863 bonds (distance) P-C4' energy: -141.730 flat angles C4'-P-C4' energy: -149.591 flat angles P-C4'-P energy: -108.843 tors. eta vs tors. theta energy: -201.349 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2266.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.328189 (E_RNA) where: Base-Base interactions energy: -1579.195 where: short stacking energy: -683.721 Base-Backbone interact. energy: -1.598 local terms energy: -687.535461 where: bonds (distance) C4'-P energy: -114.257 bonds (distance) P-C4' energy: -121.097 flat angles C4'-P-C4' energy: -145.629 flat angles P-C4'-P energy: -99.549 tors. eta vs tors. theta energy: -207.002 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2206.801214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.801214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.414409 (E_RNA) where: Base-Base interactions energy: -1528.902 where: short stacking energy: -648.566 Base-Backbone interact. energy: -2.431 local terms energy: -678.081651 where: bonds (distance) C4'-P energy: -127.737 bonds (distance) P-C4' energy: -103.116 flat angles C4'-P-C4' energy: -138.978 flat angles P-C4'-P energy: -107.772 tors. eta vs tors. theta energy: -200.480 Dist. restrs. and SS energy: 2.613 (S_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: 493 Temperature: 1.050000 Total energy: -2125.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.345731 (E_RNA) where: Base-Base interactions energy: -1499.383 where: short stacking energy: -617.354 Base-Backbone interact. energy: -0.036 local terms energy: -627.926828 where: bonds (distance) C4'-P energy: -102.525 bonds (distance) P-C4' energy: -124.794 flat angles C4'-P-C4' energy: -126.191 flat angles P-C4'-P energy: -81.767 tors. eta vs tors. theta energy: -192.649 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2024.451087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.451087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.603005 (E_RNA) where: Base-Base interactions energy: -1394.429 where: short stacking energy: -586.604 Base-Backbone interact. energy: -1.023 local terms energy: -632.151621 where: bonds (distance) C4'-P energy: -116.268 bonds (distance) P-C4' energy: -118.934 flat angles C4'-P-C4' energy: -137.729 flat angles P-C4'-P energy: -87.916 tors. eta vs tors. theta energy: -171.305 Dist. restrs. and SS energy: 3.152 (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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1956.682271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.682271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.034663 (E_RNA) where: Base-Base interactions energy: -1342.616 where: short stacking energy: -574.007 Base-Backbone interact. energy: -1.517 local terms energy: -614.901241 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -105.150 flat angles C4'-P-C4' energy: -135.375 flat angles P-C4'-P energy: -89.179 tors. eta vs tors. theta energy: -171.482 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1869.713216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.713216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.290927 (E_RNA) where: Base-Base interactions energy: -1312.327 where: short stacking energy: -542.462 Base-Backbone interact. energy: -1.108 local terms energy: -557.856581 where: bonds (distance) C4'-P energy: -98.008 bonds (distance) P-C4' energy: -95.835 flat angles C4'-P-C4' energy: -118.151 flat angles P-C4'-P energy: -79.708 tors. eta vs tors. theta energy: -166.155 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1756.945262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.945262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.959053 (E_RNA) where: Base-Base interactions energy: -1208.490 where: short stacking energy: -513.030 Base-Backbone interact. energy: -1.571 local terms energy: -549.898942 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -101.422 flat angles C4'-P-C4' energy: -119.135 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -154.578 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: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1634.353913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.353913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.586968 (E_RNA) where: Base-Base interactions energy: -1162.059 where: short stacking energy: -477.899 Base-Backbone interact. energy: -0.517 local terms energy: -474.010830 where: bonds (distance) C4'-P energy: -108.831 bonds (distance) P-C4' energy: -96.342 flat angles C4'-P-C4' energy: -97.041 flat angles P-C4'-P energy: -57.240 tors. eta vs tors. theta energy: -114.557 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1665.593256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.593256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.907270 (E_RNA) where: Base-Base interactions energy: -1141.876 where: short stacking energy: -470.192 Base-Backbone interact. energy: 0.227 local terms energy: -528.258209 where: bonds (distance) C4'-P energy: -114.677 bonds (distance) P-C4' energy: -102.387 flat angles C4'-P-C4' energy: -115.089 flat angles P-C4'-P energy: -73.582 tors. eta vs tors. theta energy: -122.523 Dist. restrs. and SS energy: 4.314 (S_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: 494 Temperature: 0.900000 Total energy: -2325.553101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.553101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.546051 (E_RNA) where: Base-Base interactions energy: -1611.589 where: short stacking energy: -678.930 Base-Backbone interact. energy: -1.866 local terms energy: -714.091559 where: bonds (distance) C4'-P energy: -120.474 bonds (distance) P-C4' energy: -128.448 flat angles C4'-P-C4' energy: -149.494 flat angles P-C4'-P energy: -97.693 tors. eta vs tors. theta energy: -217.983 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: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2233.228549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.228549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.001328 (E_RNA) where: Base-Base interactions energy: -1563.323 where: short stacking energy: -661.345 Base-Backbone interact. energy: 2.142 local terms energy: -674.820485 where: bonds (distance) C4'-P energy: -121.576 bonds (distance) P-C4' energy: -118.429 flat angles C4'-P-C4' energy: -132.931 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -202.642 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2209.431936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.431936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.474896 (E_RNA) where: Base-Base interactions energy: -1535.187 where: short stacking energy: -621.838 Base-Backbone interact. energy: 0.409 local terms energy: -676.696899 where: bonds (distance) C4'-P energy: -118.266 bonds (distance) P-C4' energy: -129.445 flat angles C4'-P-C4' energy: -142.481 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -193.881 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: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2111.509873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.509873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.693943 (E_RNA) where: Base-Base interactions energy: -1492.283 where: short stacking energy: -634.285 Base-Backbone interact. energy: -2.499 local terms energy: -618.911868 where: bonds (distance) C4'-P energy: -93.120 bonds (distance) P-C4' energy: -109.975 flat angles C4'-P-C4' energy: -133.576 flat angles P-C4'-P energy: -83.221 tors. eta vs tors. theta energy: -199.019 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2051.022808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.022808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.983536 (E_RNA) where: Base-Base interactions energy: -1430.740 where: short stacking energy: -613.309 Base-Backbone interact. energy: 3.031 local terms energy: -625.275430 where: bonds (distance) C4'-P energy: -122.715 bonds (distance) P-C4' energy: -98.952 flat angles C4'-P-C4' energy: -126.827 flat angles P-C4'-P energy: -90.215 tors. eta vs tors. theta energy: -186.566 Dist. restrs. and SS energy: 1.961 (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: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1957.244098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.244098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.935828 (E_RNA) where: Base-Base interactions energy: -1336.840 where: short stacking energy: -575.603 Base-Backbone interact. energy: -1.910 local terms energy: -620.185953 where: bonds (distance) C4'-P energy: -105.195 bonds (distance) P-C4' energy: -125.308 flat angles C4'-P-C4' energy: -136.145 flat angles P-C4'-P energy: -81.416 tors. eta vs tors. theta energy: -172.122 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1892.997951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.997951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.882969 (E_RNA) where: Base-Base interactions energy: -1316.625 where: short stacking energy: -555.441 Base-Backbone interact. energy: -3.296 local terms energy: -574.961206 where: bonds (distance) C4'-P energy: -91.762 bonds (distance) P-C4' energy: -117.836 flat angles C4'-P-C4' energy: -130.478 flat angles P-C4'-P energy: -77.568 tors. eta vs tors. theta energy: -157.318 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1794.201751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.201751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.117029 (E_RNA) where: Base-Base interactions energy: -1230.939 where: short stacking energy: -523.531 Base-Backbone interact. energy: -0.476 local terms energy: -565.702529 where: bonds (distance) C4'-P energy: -115.910 bonds (distance) P-C4' energy: -113.669 flat angles C4'-P-C4' energy: -113.091 flat angles P-C4'-P energy: -64.861 tors. eta vs tors. theta energy: -158.172 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1716.664416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.664416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.380717 (E_RNA) where: Base-Base interactions energy: -1198.380 where: short stacking energy: -509.396 Base-Backbone interact. energy: 0.032 local terms energy: -522.033402 where: bonds (distance) C4'-P energy: -108.277 bonds (distance) P-C4' energy: -99.524 flat angles C4'-P-C4' energy: -110.247 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -146.136 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1614.600244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.600244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.577091 (E_RNA) where: Base-Base interactions energy: -1111.215 where: short stacking energy: -455.811 Base-Backbone interact. energy: -1.025 local terms energy: -505.336777 where: bonds (distance) C4'-P energy: -88.478 bonds (distance) P-C4' energy: -121.949 flat angles C4'-P-C4' energy: -97.785 flat angles P-C4'-P energy: -71.801 tors. eta vs tors. theta energy: -125.323 Dist. restrs. and SS energy: 2.977 (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: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2315.275905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.275905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.381116 (E_RNA) where: Base-Base interactions energy: -1599.298 where: short stacking energy: -690.555 Base-Backbone interact. energy: -4.273 local terms energy: -712.810522 where: bonds (distance) C4'-P energy: -127.956 bonds (distance) P-C4' energy: -128.315 flat angles C4'-P-C4' energy: -152.495 flat angles P-C4'-P energy: -102.814 tors. eta vs tors. theta energy: -201.230 Dist. restrs. and SS energy: 1.105 (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: 495 Temperature: 0.950000 Total energy: -2239.057735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.057735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.711108 (E_RNA) where: Base-Base interactions energy: -1546.149 where: short stacking energy: -639.582 Base-Backbone interact. energy: -0.779 local terms energy: -693.783297 where: bonds (distance) C4'-P energy: -118.375 bonds (distance) P-C4' energy: -127.795 flat angles C4'-P-C4' energy: -145.164 flat angles P-C4'-P energy: -100.742 tors. eta vs tors. theta energy: -201.707 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2196.985482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.263193 (E_RNA) where: Base-Base interactions energy: -1512.010 where: short stacking energy: -637.727 Base-Backbone interact. energy: -3.485 local terms energy: -683.768334 where: bonds (distance) C4'-P energy: -123.099 bonds (distance) P-C4' energy: -125.410 flat angles C4'-P-C4' energy: -144.010 flat angles P-C4'-P energy: -96.609 tors. eta vs tors. theta energy: -194.640 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2111.427566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.427566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.902878 (E_RNA) where: Base-Base interactions energy: -1478.108 where: short stacking energy: -617.968 Base-Backbone interact. energy: -2.538 local terms energy: -633.257170 where: bonds (distance) C4'-P energy: -122.982 bonds (distance) P-C4' energy: -102.123 flat angles C4'-P-C4' energy: -134.678 flat angles P-C4'-P energy: -76.507 tors. eta vs tors. theta energy: -196.968 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2051.061013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.061013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.727975 (E_RNA) where: Base-Base interactions energy: -1415.316 where: short stacking energy: -590.210 Base-Backbone interact. energy: 0.645 local terms energy: -639.056852 where: bonds (distance) C4'-P energy: -117.587 bonds (distance) P-C4' energy: -107.818 flat angles C4'-P-C4' energy: -133.166 flat angles P-C4'-P energy: -96.736 tors. eta vs tors. theta energy: -183.751 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1959.956564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.956564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.909086 (E_RNA) where: Base-Base interactions energy: -1353.873 where: short stacking energy: -573.993 Base-Backbone interact. energy: -2.983 local terms energy: -606.052634 where: bonds (distance) C4'-P energy: -113.265 bonds (distance) P-C4' energy: -99.559 flat angles C4'-P-C4' energy: -119.911 flat angles P-C4'-P energy: -95.046 tors. eta vs tors. theta energy: -178.271 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1816.802733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.802733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.764237 (E_RNA) where: Base-Base interactions energy: -1251.067 where: short stacking energy: -544.250 Base-Backbone interact. energy: -5.125 local terms energy: -562.571532 where: bonds (distance) C4'-P energy: -95.962 bonds (distance) P-C4' energy: -102.935 flat angles C4'-P-C4' energy: -132.894 flat angles P-C4'-P energy: -84.754 tors. eta vs tors. theta energy: -146.026 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1733.604036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.604036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.703981 (E_RNA) where: Base-Base interactions energy: -1199.389 where: short stacking energy: -487.634 Base-Backbone interact. energy: 1.962 local terms energy: -537.276892 where: bonds (distance) C4'-P energy: -95.498 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -121.675 flat angles P-C4'-P energy: -97.877 tors. eta vs tors. theta energy: -145.515 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1756.087064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.087064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.934220 (E_RNA) where: Base-Base interactions energy: -1214.021 where: short stacking energy: -505.689 Base-Backbone interact. energy: -4.978 local terms energy: -539.935443 where: bonds (distance) C4'-P energy: -99.068 bonds (distance) P-C4' energy: -103.512 flat angles C4'-P-C4' energy: -122.494 flat angles P-C4'-P energy: -68.067 tors. eta vs tors. theta energy: -146.794 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1631.105356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.105356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.745671 (E_RNA) where: Base-Base interactions energy: -1135.248 where: short stacking energy: -465.751 Base-Backbone interact. energy: -0.254 local terms energy: -504.243539 where: bonds (distance) C4'-P energy: -86.826 bonds (distance) P-C4' energy: -103.242 flat angles C4'-P-C4' energy: -113.480 flat angles P-C4'-P energy: -77.944 tors. eta vs tors. theta energy: -122.751 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2298.476591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.476591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.834432 (E_RNA) where: Base-Base interactions energy: -1579.612 where: short stacking energy: -662.955 Base-Backbone interact. energy: -7.869 local terms energy: -713.353569 where: bonds (distance) C4'-P energy: -126.477 bonds (distance) P-C4' energy: -134.633 flat angles C4'-P-C4' energy: -154.729 flat angles P-C4'-P energy: -95.695 tors. eta vs tors. theta energy: -201.819 Dist. restrs. and SS energy: 2.358 (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: 496 Temperature: 0.950000 Total energy: -2233.146053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.146053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.141409 (E_RNA) where: Base-Base interactions energy: -1559.245 where: short stacking energy: -660.316 Base-Backbone interact. energy: -3.942 local terms energy: -670.954253 where: bonds (distance) C4'-P energy: -116.868 bonds (distance) P-C4' energy: -120.728 flat angles C4'-P-C4' energy: -129.998 flat angles P-C4'-P energy: -101.162 tors. eta vs tors. theta energy: -202.198 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2220.187601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.187601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.621079 (E_RNA) where: Base-Base interactions energy: -1532.553 where: short stacking energy: -647.106 Base-Backbone interact. energy: -1.503 local terms energy: -688.564968 where: bonds (distance) C4'-P energy: -113.771 bonds (distance) P-C4' energy: -134.322 flat angles C4'-P-C4' energy: -150.687 flat angles P-C4'-P energy: -99.696 tors. eta vs tors. theta energy: -190.089 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: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2079.732342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.732342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.797845 (E_RNA) where: Base-Base interactions energy: -1445.312 where: short stacking energy: -616.625 Base-Backbone interact. energy: -0.299 local terms energy: -637.186269 where: bonds (distance) C4'-P energy: -108.653 bonds (distance) P-C4' energy: -106.748 flat angles C4'-P-C4' energy: -134.116 flat angles P-C4'-P energy: -102.648 tors. eta vs tors. theta energy: -185.022 Dist. restrs. and SS energy: 3.066 (S_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: 496 Temperature: 1.100000 Total energy: -2028.576386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.576386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.327337 (E_RNA) where: Base-Base interactions energy: -1387.092 where: short stacking energy: -603.499 Base-Backbone interact. energy: -1.739 local terms energy: -641.497090 where: bonds (distance) C4'-P energy: -117.452 bonds (distance) P-C4' energy: -110.599 flat angles C4'-P-C4' energy: -137.464 flat angles P-C4'-P energy: -89.255 tors. eta vs tors. theta energy: -186.728 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1949.437398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.437398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.590086 (E_RNA) where: Base-Base interactions energy: -1330.689 where: short stacking energy: -575.325 Base-Backbone interact. energy: 0.445 local terms energy: -621.346629 where: bonds (distance) C4'-P energy: -111.079 bonds (distance) P-C4' energy: -109.705 flat angles C4'-P-C4' energy: -134.947 flat angles P-C4'-P energy: -89.273 tors. eta vs tors. theta energy: -176.343 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: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1848.162537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.162537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.204528 (E_RNA) where: Base-Base interactions energy: -1271.056 where: short stacking energy: -508.526 Base-Backbone interact. energy: -2.893 local terms energy: -577.256054 where: bonds (distance) C4'-P energy: -103.742 bonds (distance) P-C4' energy: -106.342 flat angles C4'-P-C4' energy: -121.895 flat angles P-C4'-P energy: -83.215 tors. eta vs tors. theta energy: -162.062 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1768.978395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.978395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.270843 (E_RNA) where: Base-Base interactions energy: -1222.370 where: short stacking energy: -516.023 Base-Backbone interact. energy: -0.992 local terms energy: -547.909550 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -98.817 flat angles C4'-P-C4' energy: -120.499 flat angles P-C4'-P energy: -72.219 tors. eta vs tors. theta energy: -153.035 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1685.816351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.816351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.677511 (E_RNA) where: Base-Base interactions energy: -1162.750 where: short stacking energy: -470.491 Base-Backbone interact. energy: -3.247 local terms energy: -523.680963 where: bonds (distance) C4'-P energy: -101.605 bonds (distance) P-C4' energy: -92.311 flat angles C4'-P-C4' energy: -121.331 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -126.820 Dist. restrs. and SS energy: 3.861 (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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1713.810541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.810541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.282630 (E_RNA) where: Base-Base interactions energy: -1201.825 where: short stacking energy: -502.059 Base-Backbone interact. energy: -3.357 local terms energy: -514.100219 where: bonds (distance) C4'-P energy: -94.582 bonds (distance) P-C4' energy: -84.125 flat angles C4'-P-C4' energy: -119.628 flat angles P-C4'-P energy: -68.269 tors. eta vs tors. theta energy: -147.495 Dist. restrs. and SS energy: 5.472 (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: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2311.721676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.721676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.772718 (E_RNA) where: Base-Base interactions energy: -1625.765 where: short stacking energy: -679.849 Base-Backbone interact. energy: -3.064 local terms energy: -683.943281 where: bonds (distance) C4'-P energy: -115.964 bonds (distance) P-C4' energy: -117.162 flat angles C4'-P-C4' energy: -142.326 flat angles P-C4'-P energy: -99.483 tors. eta vs tors. theta energy: -209.008 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: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2273.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.934321 (E_RNA) where: Base-Base interactions energy: -1609.269 where: short stacking energy: -676.275 Base-Backbone interact. energy: 2.434 local terms energy: -668.099389 where: bonds (distance) C4'-P energy: -112.526 bonds (distance) P-C4' energy: -122.808 flat angles C4'-P-C4' energy: -142.029 flat angles P-C4'-P energy: -93.896 tors. eta vs tors. theta energy: -196.840 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: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2203.228701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.228701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.101954 (E_RNA) where: Base-Base interactions energy: -1529.633 where: short stacking energy: -653.701 Base-Backbone interact. energy: 2.129 local terms energy: -677.598393 where: bonds (distance) C4'-P energy: -119.324 bonds (distance) P-C4' energy: -119.534 flat angles C4'-P-C4' energy: -143.557 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -195.534 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: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2099.600194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.600194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.660633 (E_RNA) where: Base-Base interactions energy: -1474.979 where: short stacking energy: -618.947 Base-Backbone interact. energy: -5.681 local terms energy: -621.000556 where: bonds (distance) C4'-P energy: -108.733 bonds (distance) P-C4' energy: -108.814 flat angles C4'-P-C4' energy: -132.144 flat angles P-C4'-P energy: -87.677 tors. eta vs tors. theta energy: -183.632 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2030.795561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.795561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.955944 (E_RNA) where: Base-Base interactions energy: -1429.571 where: short stacking energy: -605.795 Base-Backbone interact. energy: -6.115 local terms energy: -596.269379 where: bonds (distance) C4'-P energy: -98.426 bonds (distance) P-C4' energy: -105.828 flat angles C4'-P-C4' energy: -132.631 flat angles P-C4'-P energy: -91.399 tors. eta vs tors. theta energy: -167.986 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1881.195335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.195335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.701704 (E_RNA) where: Base-Base interactions energy: -1277.446 where: short stacking energy: -542.236 Base-Backbone interact. energy: 1.349 local terms energy: -608.605087 where: bonds (distance) C4'-P energy: -102.996 bonds (distance) P-C4' energy: -112.916 flat angles C4'-P-C4' energy: -138.116 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -172.296 Dist. restrs. and SS energy: 3.506 (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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1885.364782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.364782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.346869 (E_RNA) where: Base-Base interactions energy: -1322.407 where: short stacking energy: -557.627 Base-Backbone interact. energy: -2.972 local terms energy: -562.967662 where: bonds (distance) C4'-P energy: -90.533 bonds (distance) P-C4' energy: -111.932 flat angles C4'-P-C4' energy: -125.883 flat angles P-C4'-P energy: -80.388 tors. eta vs tors. theta energy: -154.232 Dist. restrs. and SS energy: 2.982 (S_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: 497 Temperature: 1.250000 Total energy: -1770.992493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.992493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.804514 (E_RNA) where: Base-Base interactions energy: -1234.956 where: short stacking energy: -492.267 Base-Backbone interact. energy: -1.997 local terms energy: -535.852039 where: bonds (distance) C4'-P energy: -105.066 bonds (distance) P-C4' energy: -100.185 flat angles C4'-P-C4' energy: -117.989 flat angles P-C4'-P energy: -78.464 tors. eta vs tors. theta energy: -134.148 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1714.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.813641 (E_RNA) where: Base-Base interactions energy: -1184.708 where: short stacking energy: -492.267 Base-Backbone interact. energy: -1.516 local terms energy: -530.590177 where: bonds (distance) C4'-P energy: -102.461 bonds (distance) P-C4' energy: -107.861 flat angles C4'-P-C4' energy: -119.347 flat angles P-C4'-P energy: -72.693 tors. eta vs tors. theta energy: -128.228 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1678.238994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.238994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.944958 (E_RNA) where: Base-Base interactions energy: -1159.666 where: short stacking energy: -482.093 Base-Backbone interact. energy: 5.833 local terms energy: -528.112030 where: bonds (distance) C4'-P energy: -106.846 bonds (distance) P-C4' energy: -91.669 flat angles C4'-P-C4' energy: -114.202 flat angles P-C4'-P energy: -79.437 tors. eta vs tors. theta energy: -135.957 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2324.571260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.571260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.650850 (E_RNA) where: Base-Base interactions energy: -1605.349 where: short stacking energy: -676.625 Base-Backbone interact. energy: -4.010 local terms energy: -716.292667 where: bonds (distance) C4'-P energy: -134.695 bonds (distance) P-C4' energy: -141.542 flat angles C4'-P-C4' energy: -148.512 flat angles P-C4'-P energy: -88.560 tors. eta vs tors. theta energy: -202.982 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2264.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.919234 (E_RNA) where: Base-Base interactions energy: -1548.760 where: short stacking energy: -666.109 Base-Backbone interact. energy: -3.955 local terms energy: -713.204025 where: bonds (distance) C4'-P energy: -138.188 bonds (distance) P-C4' energy: -129.459 flat angles C4'-P-C4' energy: -140.518 flat angles P-C4'-P energy: -97.381 tors. eta vs tors. theta energy: -207.657 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2161.994471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.994471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.715188 (E_RNA) where: Base-Base interactions energy: -1507.985 where: short stacking energy: -633.281 Base-Backbone interact. energy: -3.024 local terms energy: -652.705761 where: bonds (distance) C4'-P energy: -119.806 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -140.078 flat angles P-C4'-P energy: -91.186 tors. eta vs tors. theta energy: -183.509 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2111.764256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.764256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.657032 (E_RNA) where: Base-Base interactions energy: -1473.836 where: short stacking energy: -655.677 Base-Backbone interact. energy: -0.045 local terms energy: -639.775448 where: bonds (distance) C4'-P energy: -104.724 bonds (distance) P-C4' energy: -118.573 flat angles C4'-P-C4' energy: -129.074 flat angles P-C4'-P energy: -88.309 tors. eta vs tors. theta energy: -199.096 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: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2015.734997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.734997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.052461 (E_RNA) where: Base-Base interactions energy: -1384.489 where: short stacking energy: -574.350 Base-Backbone interact. energy: -3.513 local terms energy: -630.050725 where: bonds (distance) C4'-P energy: -122.566 bonds (distance) P-C4' energy: -121.834 flat angles C4'-P-C4' energy: -126.197 flat angles P-C4'-P energy: -83.683 tors. eta vs tors. theta energy: -175.771 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1906.421247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.421247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.394331 (E_RNA) where: Base-Base interactions energy: -1328.580 where: short stacking energy: -549.240 Base-Backbone interact. energy: -3.246 local terms energy: -576.568495 where: bonds (distance) C4'-P energy: -101.647 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -72.566 tors. eta vs tors. theta energy: -160.127 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1913.301260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.301260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.448594 (E_RNA) where: Base-Base interactions energy: -1364.000 where: short stacking energy: -571.606 Base-Backbone interact. energy: -3.656 local terms energy: -547.792160 where: bonds (distance) C4'-P energy: -91.411 bonds (distance) P-C4' energy: -90.948 flat angles C4'-P-C4' energy: -123.423 flat angles P-C4'-P energy: -80.074 tors. eta vs tors. theta energy: -161.936 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: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1749.992477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.992477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.228911 (E_RNA) where: Base-Base interactions energy: -1211.078 where: short stacking energy: -508.534 Base-Backbone interact. energy: -2.449 local terms energy: -542.701519 where: bonds (distance) C4'-P energy: -109.220 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -124.441 flat angles P-C4'-P energy: -76.819 tors. eta vs tors. theta energy: -146.583 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1694.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.307953 (E_RNA) where: Base-Base interactions energy: -1202.927 where: short stacking energy: -499.166 Base-Backbone interact. energy: 1.596 local terms energy: -495.977156 where: bonds (distance) C4'-P energy: -83.543 bonds (distance) P-C4' energy: -88.243 flat angles C4'-P-C4' energy: -124.484 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -141.181 Dist. restrs. and SS energy: 2.701 (S_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: 498 Temperature: 1.350000 Total energy: -1618.348912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.348912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.641861 (E_RNA) where: Base-Base interactions energy: -1105.149 where: short stacking energy: -470.872 Base-Backbone interact. energy: 1.152 local terms energy: -521.644758 where: bonds (distance) C4'-P energy: -104.663 bonds (distance) P-C4' energy: -111.991 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -137.850 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2296.218308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.218308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.083717 (E_RNA) where: Base-Base interactions energy: -1592.234 where: short stacking energy: -645.384 Base-Backbone interact. energy: -1.256 local terms energy: -704.593219 where: bonds (distance) C4'-P energy: -139.698 bonds (distance) P-C4' energy: -127.255 flat angles C4'-P-C4' energy: -147.782 flat angles P-C4'-P energy: -95.039 tors. eta vs tors. theta energy: -194.820 Dist. restrs. and SS energy: 1.865 (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: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2264.214983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.214983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.339998 (E_RNA) where: Base-Base interactions energy: -1579.489 where: short stacking energy: -672.294 Base-Backbone interact. energy: -2.982 local terms energy: -682.868526 where: bonds (distance) C4'-P energy: -121.274 bonds (distance) P-C4' energy: -108.897 flat angles C4'-P-C4' energy: -144.098 flat angles P-C4'-P energy: -103.073 tors. eta vs tors. theta energy: -205.526 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2175.204671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.204671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.091450 (E_RNA) where: Base-Base interactions energy: -1529.087 where: short stacking energy: -663.819 Base-Backbone interact. energy: -1.185 local terms energy: -645.818827 where: bonds (distance) C4'-P energy: -97.637 bonds (distance) P-C4' energy: -115.612 flat angles C4'-P-C4' energy: -135.297 flat angles P-C4'-P energy: -96.787 tors. eta vs tors. theta energy: -200.485 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2126.897121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.897121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.726774 (E_RNA) where: Base-Base interactions energy: -1480.556 where: short stacking energy: -611.552 Base-Backbone interact. energy: 0.473 local terms energy: -650.644033 where: bonds (distance) C4'-P energy: -119.041 bonds (distance) P-C4' energy: -123.924 flat angles C4'-P-C4' energy: -137.760 flat angles P-C4'-P energy: -89.923 tors. eta vs tors. theta energy: -179.995 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2029.030227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.030227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.625606 (E_RNA) where: Base-Base interactions energy: -1390.380 where: short stacking energy: -579.890 Base-Backbone interact. energy: -1.235 local terms energy: -640.010532 where: bonds (distance) C4'-P energy: -115.897 bonds (distance) P-C4' energy: -128.054 flat angles C4'-P-C4' energy: -129.694 flat angles P-C4'-P energy: -94.253 tors. eta vs tors. theta energy: -172.113 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1920.881540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.881540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.427780 (E_RNA) where: Base-Base interactions energy: -1310.303 where: short stacking energy: -567.163 Base-Backbone interact. energy: -1.970 local terms energy: -611.154378 where: bonds (distance) C4'-P energy: -118.620 bonds (distance) P-C4' energy: -121.523 flat angles C4'-P-C4' energy: -124.952 flat angles P-C4'-P energy: -73.449 tors. eta vs tors. theta energy: -172.611 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: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1882.432513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.432513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.663994 (E_RNA) where: Base-Base interactions energy: -1292.612 where: short stacking energy: -535.255 Base-Backbone interact. energy: -4.530 local terms energy: -587.522405 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -112.226 flat angles C4'-P-C4' energy: -121.300 flat angles P-C4'-P energy: -92.910 tors. eta vs tors. theta energy: -159.248 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: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1737.790725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.790725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.603659 (E_RNA) where: Base-Base interactions energy: -1217.158 where: short stacking energy: -489.681 Base-Backbone interact. energy: 1.762 local terms energy: -525.207391 where: bonds (distance) C4'-P energy: -104.051 bonds (distance) P-C4' energy: -81.308 flat angles C4'-P-C4' energy: -118.198 flat angles P-C4'-P energy: -78.508 tors. eta vs tors. theta energy: -143.141 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1742.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.320967 (E_RNA) where: Base-Base interactions energy: -1232.859 where: short stacking energy: -500.601 Base-Backbone interact. energy: -2.454 local terms energy: -509.008103 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -102.443 flat angles C4'-P-C4' energy: -105.284 flat angles P-C4'-P energy: -73.794 tors. eta vs tors. theta energy: -137.843 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1664.007557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.007557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.251561 (E_RNA) where: Base-Base interactions energy: -1157.702 where: short stacking energy: -464.726 Base-Backbone interact. energy: 1.420 local terms energy: -509.969642 where: bonds (distance) C4'-P energy: -80.655 bonds (distance) P-C4' energy: -122.386 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -75.267 tors. eta vs tors. theta energy: -135.308 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2327.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.408423 (E_RNA) where: Base-Base interactions energy: -1641.132 where: short stacking energy: -676.995 Base-Backbone interact. energy: -2.974 local terms energy: -684.302309 where: bonds (distance) C4'-P energy: -125.720 bonds (distance) P-C4' energy: -126.242 flat angles C4'-P-C4' energy: -140.385 flat angles P-C4'-P energy: -87.924 tors. eta vs tors. theta energy: -204.030 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: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2281.689770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.689770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.266194 (E_RNA) where: Base-Base interactions energy: -1578.778 where: short stacking energy: -675.481 Base-Backbone interact. energy: -1.972 local terms energy: -702.516350 where: bonds (distance) C4'-P energy: -111.750 bonds (distance) P-C4' energy: -125.919 flat angles C4'-P-C4' energy: -158.589 flat angles P-C4'-P energy: -100.116 tors. eta vs tors. theta energy: -206.142 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2203.141259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.141259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.965019 (E_RNA) where: Base-Base interactions energy: -1540.401 where: short stacking energy: -655.893 Base-Backbone interact. energy: -2.012 local terms energy: -662.551910 where: bonds (distance) C4'-P energy: -115.969 bonds (distance) P-C4' energy: -117.126 flat angles C4'-P-C4' energy: -130.149 flat angles P-C4'-P energy: -98.113 tors. eta vs tors. theta energy: -201.194 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2082.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.382228 (E_RNA) where: Base-Base interactions energy: -1439.667 where: short stacking energy: -609.859 Base-Backbone interact. energy: -3.204 local terms energy: -643.511963 where: bonds (distance) C4'-P energy: -99.382 bonds (distance) P-C4' energy: -118.015 flat angles C4'-P-C4' energy: -146.492 flat angles P-C4'-P energy: -87.364 tors. eta vs tors. theta energy: -192.258 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2009.124733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.124733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.339429 (E_RNA) where: Base-Base interactions energy: -1398.611 where: short stacking energy: -582.448 Base-Backbone interact. energy: -0.368 local terms energy: -611.359916 where: bonds (distance) C4'-P energy: -95.555 bonds (distance) P-C4' energy: -122.608 flat angles C4'-P-C4' energy: -136.422 flat angles P-C4'-P energy: -83.482 tors. eta vs tors. theta energy: -173.292 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1991.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.793302 (E_RNA) where: Base-Base interactions energy: -1385.814 where: short stacking energy: -587.300 Base-Backbone interact. energy: -0.736 local terms energy: -606.243937 where: bonds (distance) C4'-P energy: -101.374 bonds (distance) P-C4' energy: -110.230 flat angles C4'-P-C4' energy: -118.867 flat angles P-C4'-P energy: -98.310 tors. eta vs tors. theta energy: -177.464 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1912.225479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.225479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.269687 (E_RNA) where: Base-Base interactions energy: -1357.222 where: short stacking energy: -553.228 Base-Backbone interact. energy: -1.035 local terms energy: -556.012128 where: bonds (distance) C4'-P energy: -92.223 bonds (distance) P-C4' energy: -109.727 flat angles C4'-P-C4' energy: -132.133 flat angles P-C4'-P energy: -72.483 tors. eta vs tors. theta energy: -149.446 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1773.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.449585 (E_RNA) where: Base-Base interactions energy: -1231.873 where: short stacking energy: -521.675 Base-Backbone interact. energy: 1.450 local terms energy: -545.026986 where: bonds (distance) C4'-P energy: -98.179 bonds (distance) P-C4' energy: -94.392 flat angles C4'-P-C4' energy: -119.486 flat angles P-C4'-P energy: -84.713 tors. eta vs tors. theta energy: -148.258 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1759.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.322530 (E_RNA) where: Base-Base interactions energy: -1220.210 where: short stacking energy: -503.427 Base-Backbone interact. energy: 0.683 local terms energy: -540.795199 where: bonds (distance) C4'-P energy: -79.802 bonds (distance) P-C4' energy: -112.059 flat angles C4'-P-C4' energy: -119.184 flat angles P-C4'-P energy: -71.098 tors. eta vs tors. theta energy: -158.653 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: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1638.921335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.921335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.536882 (E_RNA) where: Base-Base interactions energy: -1142.898 where: short stacking energy: -462.349 Base-Backbone interact. energy: -3.297 local terms energy: -498.341665 where: bonds (distance) C4'-P energy: -109.708 bonds (distance) P-C4' energy: -84.215 flat angles C4'-P-C4' energy: -105.756 flat angles P-C4'-P energy: -68.080 tors. eta vs tors. theta energy: -130.583 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2300.504091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.504091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.036589 (E_RNA) where: Base-Base interactions energy: -1602.118 where: short stacking energy: -675.605 Base-Backbone interact. energy: -1.213 local terms energy: -698.704982 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -129.924 flat angles C4'-P-C4' energy: -137.467 flat angles P-C4'-P energy: -102.124 tors. eta vs tors. theta energy: -201.942 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: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2274.957725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.957725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.735120 (E_RNA) where: Base-Base interactions energy: -1596.187 where: short stacking energy: -659.436 Base-Backbone interact. energy: -3.093 local terms energy: -677.455074 where: bonds (distance) C4'-P energy: -122.986 bonds (distance) P-C4' energy: -118.395 flat angles C4'-P-C4' energy: -148.952 flat angles P-C4'-P energy: -85.126 tors. eta vs tors. theta energy: -201.996 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2151.791765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.791765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.311270 (E_RNA) where: Base-Base interactions energy: -1495.928 where: short stacking energy: -632.580 Base-Backbone interact. energy: -4.142 local terms energy: -653.240883 where: bonds (distance) C4'-P energy: -106.454 bonds (distance) P-C4' energy: -117.581 flat angles C4'-P-C4' energy: -146.028 flat angles P-C4'-P energy: -96.777 tors. eta vs tors. theta energy: -186.402 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: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2149.517977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.517977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.085387 (E_RNA) where: Base-Base interactions energy: -1497.780 where: short stacking energy: -627.430 Base-Backbone interact. energy: -2.384 local terms energy: -650.921766 where: bonds (distance) C4'-P energy: -113.090 bonds (distance) P-C4' energy: -124.521 flat angles C4'-P-C4' energy: -132.522 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -191.770 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: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2051.543751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.543751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.129808 (E_RNA) where: Base-Base interactions energy: -1424.673 where: short stacking energy: -609.663 Base-Backbone interact. energy: 2.066 local terms energy: -630.522380 where: bonds (distance) C4'-P energy: -118.361 bonds (distance) P-C4' energy: -110.749 flat angles C4'-P-C4' energy: -115.491 flat angles P-C4'-P energy: -95.988 tors. eta vs tors. theta energy: -189.933 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: 501 Temperature: 1.150000 Total energy: -1935.103713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.103713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.081401 (E_RNA) where: Base-Base interactions energy: -1359.957 where: short stacking energy: -569.616 Base-Backbone interact. energy: -0.592 local terms energy: -576.532441 where: bonds (distance) C4'-P energy: -101.493 bonds (distance) P-C4' energy: -88.705 flat angles C4'-P-C4' energy: -141.599 flat angles P-C4'-P energy: -75.191 tors. eta vs tors. theta energy: -169.544 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1928.395229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.395229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.836151 (E_RNA) where: Base-Base interactions energy: -1354.440 where: short stacking energy: -565.012 Base-Backbone interact. energy: 0.680 local terms energy: -577.075743 where: bonds (distance) C4'-P energy: -110.520 bonds (distance) P-C4' energy: -85.433 flat angles C4'-P-C4' energy: -118.248 flat angles P-C4'-P energy: -92.253 tors. eta vs tors. theta energy: -170.622 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1801.789730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.789730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.963353 (E_RNA) where: Base-Base interactions energy: -1223.279 where: short stacking energy: -499.457 Base-Backbone interact. energy: -4.779 local terms energy: -575.905621 where: bonds (distance) C4'-P energy: -110.344 bonds (distance) P-C4' energy: -114.414 flat angles C4'-P-C4' energy: -114.948 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -150.773 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1745.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.841275 (E_RNA) where: Base-Base interactions energy: -1214.244 where: short stacking energy: -524.157 Base-Backbone interact. energy: -0.086 local terms energy: -534.510986 where: bonds (distance) C4'-P energy: -104.909 bonds (distance) P-C4' energy: -97.856 flat angles C4'-P-C4' energy: -117.245 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -147.451 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1693.510679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.510679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.232408 (E_RNA) where: Base-Base interactions energy: -1198.157 where: short stacking energy: -505.376 Base-Backbone interact. energy: -1.186 local terms energy: -496.889263 where: bonds (distance) C4'-P energy: -82.829 bonds (distance) P-C4' energy: -90.869 flat angles C4'-P-C4' energy: -116.840 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -135.007 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 118221281 moves confirmed later: 134214369 all moves confirmed: 252435650 percent of confirmed moves: 31.554456 current total energy: -2194.806208 recalc. total energy: -2194.806208 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 88204998 moves confirmed later: 94736370 all moves confirmed: 182941368 percent of confirmed moves: 22.867671 current total energy: -2170.238887 recalc. total energy: -2170.238887 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 91181031 moves confirmed later: 98508296 all moves confirmed: 189689327 percent of confirmed moves: 23.711166 current total energy: -2103.956529 recalc. total energy: -2103.956529 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 94909687 moves confirmed later: 103495838 all moves confirmed: 198405525 percent of confirmed moves: 24.800691 current total energy: -1976.578027 recalc. total energy: -1976.578027 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 103935248 moves confirmed later: 115519416 all moves confirmed: 219454664 percent of confirmed moves: 27.431833 current total energy: -1881.471129 recalc. total energy: -1881.471129 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 122767411 moves confirmed later: 140139177 all moves confirmed: 262906588 percent of confirmed moves: 32.863323 current total energy: -1777.632034 recalc. total energy: -1777.632034 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 109882974 moves confirmed later: 123486060 all moves confirmed: 233369034 percent of confirmed moves: 29.171129 current total energy: -1798.778837 recalc. total energy: -1798.778837 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 119782936 moves confirmed later: 136326176 all moves confirmed: 256109112 percent of confirmed moves: 32.013639 current total energy: -1596.194198 recalc. total energy: -1596.194198 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 112159849 moves confirmed later: 126441803 all moves confirmed: 238601652 percent of confirmed moves: 29.825207 current total energy: -1631.837190 recalc. total energy: -1631.837190 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 115179560 moves confirmed later: 130200071 all moves confirmed: 245379631 percent of confirmed moves: 30.672454 current total energy: -1514.629297 recalc. total energy: -1514.629297 out arg RESULTS//1/Seq3-450741ce_01 Time of doing 8000000 iterations: 31603.322 seconds