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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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/ReRNA-99b30724/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-99b30724/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUGCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAU 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 210 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: 1055 n_atoms_counter: 1055 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((...(((((.((((..(((((((((.(((....))).)))....))))))..)))))))))(((((.((((.((.((((.....)))).)).))..))))))).....(((.(((((......((((.((((((...)))))).))))..))))).))).)))))(((((((.(((((.(((....)))))))).))))..))).._ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 69, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 65, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 4, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 3, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 2, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 1, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 0, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 185, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 185, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 184, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 183, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 179, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 178, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 178, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 177, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 175, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 174, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 174, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 173, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 172, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 171, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 170, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 169, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 210.000000 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: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_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: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_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: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_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: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 6883.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6883.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376376 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.000 local terms energy: -817.347981 where: bonds (distance) C4'-P energy: -204.031 bonds (distance) P-C4' energy: -188.772 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -176.374 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 7735.297 (S_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: -516.595922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.138372 (E_RNA) where: Base-Base interactions energy: -934.752 where: short stacking energy: -465.819 Base-Backbone interact. energy: 3.224 local terms energy: -458.610863 where: bonds (distance) C4'-P energy: -89.345 bonds (distance) P-C4' energy: -130.579 flat angles C4'-P-C4' energy: -102.894 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -98.817 Dist. restrs. and SS energy: 873.542 (S_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: -410.089386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.089386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.329406 (E_RNA) where: Base-Base interactions energy: -848.221 where: short stacking energy: -431.927 Base-Backbone interact. energy: -1.658 local terms energy: -492.450454 where: bonds (distance) C4'-P energy: -122.138 bonds (distance) P-C4' energy: -127.899 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 932.240 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -394.766977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.766977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.613641 (E_RNA) where: Base-Base interactions energy: -696.222 where: short stacking energy: -334.025 Base-Backbone interact. energy: -1.791 local terms energy: -483.600009 where: bonds (distance) C4'-P energy: -121.785 bonds (distance) P-C4' energy: -142.616 flat angles C4'-P-C4' energy: -102.771 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 786.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -770.615019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.615019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.877433 (E_RNA) where: Base-Base interactions energy: -874.693 where: short stacking energy: -379.452 Base-Backbone interact. energy: -0.241 local terms energy: -488.944102 where: bonds (distance) C4'-P energy: -115.726 bonds (distance) P-C4' energy: -116.293 flat angles C4'-P-C4' energy: -110.074 flat angles P-C4'-P energy: -60.913 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 593.262 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -612.947866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.304266 (E_RNA) where: Base-Base interactions energy: -794.927 where: short stacking energy: -352.868 Base-Backbone interact. energy: -0.824 local terms energy: -458.552866 where: bonds (distance) C4'-P energy: -100.445 bonds (distance) P-C4' energy: -131.075 flat angles C4'-P-C4' energy: -92.964 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -95.920 Dist. restrs. and SS energy: 641.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -528.239385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.487004 (E_RNA) where: Base-Base interactions energy: -748.029 where: short stacking energy: -329.974 Base-Backbone interact. energy: -0.258 local terms energy: -408.199728 where: bonds (distance) C4'-P energy: -106.474 bonds (distance) P-C4' energy: -124.630 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 628.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -763.381099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.381099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.098946 (E_RNA) where: Base-Base interactions energy: -719.701 where: short stacking energy: -335.911 Base-Backbone interact. energy: -4.320 local terms energy: -452.077267 where: bonds (distance) C4'-P energy: -108.024 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -99.245 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: 412.718 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -616.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.060468 (E_RNA) where: Base-Base interactions energy: -605.406 where: short stacking energy: -282.634 Base-Backbone interact. energy: 1.494 local terms energy: -403.148417 where: bonds (distance) C4'-P energy: -104.330 bonds (distance) P-C4' energy: -95.748 flat angles C4'-P-C4' energy: -94.921 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 390.734 (S_DIST_RNA) chem. 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: -481.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.282755 (E_RNA) where: Base-Base interactions energy: -510.669 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.071 local terms energy: -344.542995 where: bonds (distance) C4'-P energy: -88.051 bonds (distance) P-C4' energy: -93.137 flat angles C4'-P-C4' energy: -83.453 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 373.341 (S_DIST_RNA) chem. 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: -627.143102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.143102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.595091 (E_RNA) where: Base-Base interactions energy: -628.573 where: short stacking energy: -301.121 Base-Backbone interact. energy: 3.212 local terms energy: -402.233845 where: bonds (distance) C4'-P energy: -103.570 bonds (distance) P-C4' energy: -113.278 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 400.452 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1443.962016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.962016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.461906 (E_RNA) where: Base-Base interactions energy: -1080.890 where: short stacking energy: -471.803 Base-Backbone interact. energy: 1.266 local terms energy: -571.837491 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -138.601 flat angles C4'-P-C4' energy: -124.249 flat angles P-C4'-P energy: -73.090 tors. eta vs tors. theta energy: -126.108 Dist. restrs. and SS energy: 207.500 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1310.121503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.121503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.888046 (E_RNA) where: Base-Base interactions energy: -1012.517 where: short stacking energy: -417.227 Base-Backbone interact. energy: -3.019 local terms energy: -534.351503 where: bonds (distance) C4'-P energy: -126.495 bonds (distance) P-C4' energy: -111.168 flat angles C4'-P-C4' energy: -130.383 flat angles P-C4'-P energy: -69.449 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 239.767 (S_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: -1375.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.460210 (E_RNA) where: Base-Base interactions energy: -1018.320 where: short stacking energy: -424.125 Base-Backbone interact. energy: -2.131 local terms energy: -531.009351 where: bonds (distance) C4'-P energy: -127.806 bonds (distance) P-C4' energy: -141.447 flat angles C4'-P-C4' energy: -112.591 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -90.493 Dist. restrs. and SS energy: 175.667 (S_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: -1474.304640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.304640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.642769 (E_RNA) where: Base-Base interactions energy: -1080.098 where: short stacking energy: -462.054 Base-Backbone interact. energy: -1.618 local terms energy: -504.925910 where: bonds (distance) C4'-P energy: -100.977 bonds (distance) P-C4' energy: -109.877 flat angles C4'-P-C4' energy: -123.976 flat angles P-C4'-P energy: -69.634 tors. eta vs tors. theta energy: -100.462 Dist. restrs. and SS energy: 112.338 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1445.557404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.557404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.601154 (E_RNA) where: Base-Base interactions energy: -1034.775 where: short stacking energy: -459.242 Base-Backbone interact. energy: -2.873 local terms energy: -518.953895 where: bonds (distance) C4'-P energy: -112.501 bonds (distance) P-C4' energy: -140.514 flat angles C4'-P-C4' energy: -107.125 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -98.630 Dist. restrs. and SS energy: 111.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1353.492905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.492905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.729776 (E_RNA) where: Base-Base interactions energy: -994.590 where: short stacking energy: -422.226 Base-Backbone interact. energy: 4.861 local terms energy: -492.000700 where: bonds (distance) C4'-P energy: -110.596 bonds (distance) P-C4' energy: -119.045 flat angles C4'-P-C4' energy: -98.914 flat angles P-C4'-P energy: -62.075 tors. eta vs tors. theta energy: -101.370 Dist. restrs. and SS energy: 128.237 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1242.106603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.106603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.783787 (E_RNA) where: Base-Base interactions energy: -927.909 where: short stacking energy: -398.593 Base-Backbone interact. energy: -1.323 local terms energy: -488.551450 where: bonds (distance) C4'-P energy: -110.176 bonds (distance) P-C4' energy: -109.036 flat angles C4'-P-C4' energy: -115.276 flat angles P-C4'-P energy: -63.913 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: 175.677 (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: 3 Temperature: 1.250000 Total energy: -1220.507595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.507595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.355403 (E_RNA) where: Base-Base interactions energy: -866.707 where: short stacking energy: -364.308 Base-Backbone interact. energy: -3.712 local terms energy: -426.936359 where: bonds (distance) C4'-P energy: -99.259 bonds (distance) P-C4' energy: -102.472 flat angles C4'-P-C4' energy: -103.054 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: 76.848 (S_DIST_RNA) chem. 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: -1124.548968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.548968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.475951 (E_RNA) where: Base-Base interactions energy: -802.772 where: short stacking energy: -316.831 Base-Backbone interact. energy: -3.023 local terms energy: -421.680525 where: bonds (distance) C4'-P energy: -90.589 bonds (distance) P-C4' energy: -97.308 flat angles C4'-P-C4' energy: -97.072 flat angles P-C4'-P energy: -71.409 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 102.927 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1272.739338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.739338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.717179 (E_RNA) where: Base-Base interactions energy: -942.302 where: short stacking energy: -387.607 Base-Backbone interact. energy: -4.238 local terms energy: -427.177563 where: bonds (distance) C4'-P energy: -106.815 bonds (distance) P-C4' energy: -106.115 flat angles C4'-P-C4' energy: -106.565 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 100.978 (S_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: -1714.541682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.541682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.539657 (E_RNA) where: Base-Base interactions energy: -1189.395 where: short stacking energy: -512.335 Base-Backbone interact. energy: 3.227 local terms energy: -600.371901 where: bonds (distance) C4'-P energy: -135.405 bonds (distance) P-C4' energy: -138.663 flat angles C4'-P-C4' energy: -120.630 flat angles P-C4'-P energy: -78.594 tors. eta vs tors. theta energy: -127.081 Dist. restrs. and SS energy: 71.998 (S_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: -1595.238618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.238618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.227728 (E_RNA) where: Base-Base interactions energy: -1160.824 where: short stacking energy: -517.564 Base-Backbone interact. energy: -0.262 local terms energy: -570.142150 where: bonds (distance) C4'-P energy: -116.260 bonds (distance) P-C4' energy: -120.329 flat angles C4'-P-C4' energy: -128.010 flat angles P-C4'-P energy: -81.405 tors. eta vs tors. theta energy: -124.138 Dist. restrs. and SS energy: 135.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1691.543198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.543198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.193575 (E_RNA) where: Base-Base interactions energy: -1218.430 where: short stacking energy: -486.685 Base-Backbone interact. energy: -1.411 local terms energy: -523.352995 where: bonds (distance) C4'-P energy: -113.243 bonds (distance) P-C4' energy: -125.935 flat angles C4'-P-C4' energy: -111.061 flat angles P-C4'-P energy: -65.306 tors. eta vs tors. theta energy: -107.809 Dist. restrs. and SS energy: 51.650 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1565.347676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.347676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.736579 (E_RNA) where: Base-Base interactions energy: -1094.418 where: short stacking energy: -441.435 Base-Backbone interact. energy: 0.353 local terms energy: -539.671614 where: bonds (distance) C4'-P energy: -121.107 bonds (distance) P-C4' energy: -119.631 flat angles C4'-P-C4' energy: -119.925 flat angles P-C4'-P energy: -85.395 tors. eta vs tors. theta energy: -93.613 Dist. restrs. and SS energy: 68.389 (S_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: 4 Temperature: 1.100000 Total energy: -1685.974612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.974612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.758971 (E_RNA) where: Base-Base interactions energy: -1244.279 where: short stacking energy: -497.635 Base-Backbone interact. energy: 2.279 local terms energy: -490.758592 where: bonds (distance) C4'-P energy: -106.844 bonds (distance) P-C4' energy: -120.362 flat angles C4'-P-C4' energy: -93.242 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -117.292 Dist. restrs. and SS energy: 46.784 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1606.579108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.579108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.320473 (E_RNA) where: Base-Base interactions energy: -1147.599 where: short stacking energy: -467.660 Base-Backbone interact. energy: 0.769 local terms energy: -515.490126 where: bonds (distance) C4'-P energy: -113.298 bonds (distance) P-C4' energy: -113.841 flat angles C4'-P-C4' energy: -119.587 flat angles P-C4'-P energy: -56.047 tors. eta vs tors. theta energy: -112.717 Dist. restrs. and SS energy: 55.741 (S_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: -1458.441392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.441392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.149588 (E_RNA) where: Base-Base interactions energy: -1020.641 where: short stacking energy: -392.683 Base-Backbone interact. energy: 0.364 local terms energy: -468.872886 where: bonds (distance) C4'-P energy: -102.018 bonds (distance) P-C4' energy: -117.061 flat angles C4'-P-C4' energy: -97.656 flat angles P-C4'-P energy: -69.755 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: 30.708 (S_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: -1466.544216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.544216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.468846 (E_RNA) where: Base-Base interactions energy: -1073.314 where: short stacking energy: -429.586 Base-Backbone interact. energy: -1.432 local terms energy: -462.722753 where: bonds (distance) C4'-P energy: -98.080 bonds (distance) P-C4' energy: -91.091 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -101.221 Dist. restrs. and SS energy: 70.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1611.890220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.890220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.034496 (E_RNA) where: Base-Base interactions energy: -1148.052 where: short stacking energy: -457.940 Base-Backbone interact. energy: -0.498 local terms energy: -508.484874 where: bonds (distance) C4'-P energy: -106.275 bonds (distance) P-C4' energy: -106.184 flat angles C4'-P-C4' energy: -115.917 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 45.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1256.465907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.465907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.477988 (E_RNA) where: Base-Base interactions energy: -865.581 where: short stacking energy: -359.839 Base-Backbone interact. energy: 0.019 local terms energy: -463.915833 where: bonds (distance) C4'-P energy: -108.439 bonds (distance) P-C4' energy: -116.151 flat angles C4'-P-C4' energy: -90.266 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 73.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1867.813838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.813838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.839009 (E_RNA) where: Base-Base interactions energy: -1299.898 where: short stacking energy: -550.261 Base-Backbone interact. energy: -2.623 local terms energy: -608.317873 where: bonds (distance) C4'-P energy: -124.055 bonds (distance) P-C4' energy: -133.790 flat angles C4'-P-C4' energy: -133.707 flat angles P-C4'-P energy: -83.922 tors. eta vs tors. theta energy: -132.843 Dist. restrs. and SS energy: 43.025 (S_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: 5 Temperature: 0.950000 Total energy: -1911.431786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.431786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.148630 (E_RNA) where: Base-Base interactions energy: -1336.043 where: short stacking energy: -544.342 Base-Backbone interact. energy: 1.372 local terms energy: -609.478547 where: bonds (distance) C4'-P energy: -127.545 bonds (distance) P-C4' energy: -128.295 flat angles C4'-P-C4' energy: -141.659 flat angles P-C4'-P energy: -73.935 tors. eta vs tors. theta energy: -138.045 Dist. restrs. and SS energy: 32.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1702.421410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.421410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.279807 (E_RNA) where: Base-Base interactions energy: -1235.752 where: short stacking energy: -493.641 Base-Backbone interact. energy: 4.659 local terms energy: -543.187042 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -111.559 flat angles C4'-P-C4' energy: -117.526 flat angles P-C4'-P energy: -72.927 tors. eta vs tors. theta energy: -113.429 Dist. restrs. and SS energy: 71.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1872.533450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.533450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.876856 (E_RNA) where: Base-Base interactions energy: -1326.070 where: short stacking energy: -544.709 Base-Backbone interact. energy: -1.242 local terms energy: -576.564941 where: bonds (distance) C4'-P energy: -105.289 bonds (distance) P-C4' energy: -126.794 flat angles C4'-P-C4' energy: -127.481 flat angles P-C4'-P energy: -77.857 tors. eta vs tors. theta energy: -139.144 Dist. restrs. and SS energy: 31.343 (S_DIST_RNA) chem. 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: -1602.441255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.441255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.193329 (E_RNA) where: Base-Base interactions energy: -1125.847 where: short stacking energy: -460.657 Base-Backbone interact. energy: -2.312 local terms energy: -516.034523 where: bonds (distance) C4'-P energy: -123.373 bonds (distance) P-C4' energy: -93.036 flat angles C4'-P-C4' energy: -125.890 flat angles P-C4'-P energy: -70.003 tors. eta vs tors. theta energy: -103.732 Dist. restrs. and SS energy: 41.752 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1654.791070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.791070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.549428 (E_RNA) where: Base-Base interactions energy: -1157.873 where: short stacking energy: -480.083 Base-Backbone interact. energy: -2.642 local terms energy: -547.033615 where: bonds (distance) C4'-P energy: -96.462 bonds (distance) P-C4' energy: -127.531 flat angles C4'-P-C4' energy: -115.928 flat angles P-C4'-P energy: -78.534 tors. eta vs tors. theta energy: -128.580 Dist. restrs. and SS energy: 52.758 (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: 5 Temperature: 1.200000 Total energy: -1582.117428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.117428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.080149 (E_RNA) where: Base-Base interactions energy: -1113.185 where: short stacking energy: -485.533 Base-Backbone interact. energy: -3.397 local terms energy: -499.498733 where: bonds (distance) C4'-P energy: -87.240 bonds (distance) P-C4' energy: -116.181 flat angles C4'-P-C4' energy: -120.170 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -117.838 Dist. restrs. and SS energy: 33.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1778.534613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.534613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.916431 (E_RNA) where: Base-Base interactions energy: -1264.215 where: short stacking energy: -492.985 Base-Backbone interact. energy: -1.053 local terms energy: -546.648647 where: bonds (distance) C4'-P energy: -100.031 bonds (distance) P-C4' energy: -123.364 flat angles C4'-P-C4' energy: -116.729 flat angles P-C4'-P energy: -73.966 tors. eta vs tors. theta energy: -132.558 Dist. restrs. and SS energy: 33.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1546.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.376730 (E_RNA) where: Base-Base interactions energy: -1125.353 where: short stacking energy: -445.820 Base-Backbone interact. energy: -3.013 local terms energy: -479.010592 where: bonds (distance) C4'-P energy: -109.038 bonds (distance) P-C4' energy: -95.246 flat angles C4'-P-C4' energy: -98.207 flat angles P-C4'-P energy: -68.362 tors. eta vs tors. theta energy: -108.158 Dist. restrs. and SS energy: 60.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1448.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.449202 (E_RNA) where: Base-Base interactions energy: -1027.188 where: short stacking energy: -406.832 Base-Backbone interact. energy: -4.046 local terms energy: -463.215644 where: bonds (distance) C4'-P energy: -92.503 bonds (distance) P-C4' energy: -94.168 flat angles C4'-P-C4' energy: -107.368 flat angles P-C4'-P energy: -71.804 tors. eta vs tors. theta energy: -97.373 Dist. restrs. and SS energy: 46.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2062.606660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.606660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.607092 (E_RNA) where: Base-Base interactions energy: -1492.244 where: short stacking energy: -586.870 Base-Backbone interact. energy: -1.411 local terms energy: -594.951750 where: bonds (distance) C4'-P energy: -111.515 bonds (distance) P-C4' energy: -137.583 flat angles C4'-P-C4' energy: -122.019 flat angles P-C4'-P energy: -86.412 tors. eta vs tors. theta energy: -137.422 Dist. restrs. and SS energy: 26.000 (S_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: -1882.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.260228 (E_RNA) where: Base-Base interactions energy: -1322.719 where: short stacking energy: -564.347 Base-Backbone interact. energy: -1.577 local terms energy: -609.964006 where: bonds (distance) C4'-P energy: -130.940 bonds (distance) P-C4' energy: -125.035 flat angles C4'-P-C4' energy: -130.638 flat angles P-C4'-P energy: -85.712 tors. eta vs tors. theta energy: -137.639 Dist. restrs. and SS energy: 51.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1952.452633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.452633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.988722 (E_RNA) where: Base-Base interactions energy: -1374.358 where: short stacking energy: -563.802 Base-Backbone interact. energy: -3.092 local terms energy: -600.538140 where: bonds (distance) C4'-P energy: -110.510 bonds (distance) P-C4' energy: -123.488 flat angles C4'-P-C4' energy: -134.951 flat angles P-C4'-P energy: -90.321 tors. eta vs tors. theta energy: -141.268 Dist. restrs. and SS energy: 25.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1776.949820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.949820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.488085 (E_RNA) where: Base-Base interactions energy: -1253.177 where: short stacking energy: -509.026 Base-Backbone interact. energy: -3.332 local terms energy: -558.979703 where: bonds (distance) C4'-P energy: -97.086 bonds (distance) P-C4' energy: -121.412 flat angles C4'-P-C4' energy: -132.048 flat angles P-C4'-P energy: -74.778 tors. eta vs tors. theta energy: -133.656 Dist. restrs. and SS energy: 38.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1817.456448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.456448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.021288 (E_RNA) where: Base-Base interactions energy: -1312.823 where: short stacking energy: -538.240 Base-Backbone interact. energy: -0.665 local terms energy: -541.533072 where: bonds (distance) C4'-P energy: -119.774 bonds (distance) P-C4' energy: -95.172 flat angles C4'-P-C4' energy: -123.949 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -131.342 Dist. restrs. and SS energy: 37.565 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1705.426533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.426533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.675476 (E_RNA) where: Base-Base interactions energy: -1241.090 where: short stacking energy: -494.048 Base-Backbone interact. energy: -0.132 local terms energy: -511.453631 where: bonds (distance) C4'-P energy: -107.727 bonds (distance) P-C4' energy: -106.880 flat angles C4'-P-C4' energy: -104.077 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -120.970 Dist. restrs. and SS energy: 47.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1792.910237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.423504 (E_RNA) where: Base-Base interactions energy: -1260.512 where: short stacking energy: -501.453 Base-Backbone interact. energy: 0.206 local terms energy: -565.117078 where: bonds (distance) C4'-P energy: -111.236 bonds (distance) P-C4' energy: -113.245 flat angles C4'-P-C4' energy: -130.577 flat angles P-C4'-P energy: -72.656 tors. eta vs tors. theta energy: -137.404 Dist. restrs. and SS energy: 32.513 (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: 6 Temperature: 1.250000 Total energy: -1535.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.765741 (E_RNA) where: Base-Base interactions energy: -1076.337 where: short stacking energy: -445.232 Base-Backbone interact. energy: -4.706 local terms energy: -501.723533 where: bonds (distance) C4'-P energy: -105.621 bonds (distance) P-C4' energy: -98.423 flat angles C4'-P-C4' energy: -120.929 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -113.239 Dist. restrs. and SS energy: 46.993 (S_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: 6 Temperature: 1.300000 Total energy: -1628.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.536439 (E_RNA) where: Base-Base interactions energy: -1181.646 where: short stacking energy: -459.576 Base-Backbone interact. energy: -1.218 local terms energy: -473.672222 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -88.467 flat angles C4'-P-C4' energy: -104.403 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -111.677 Dist. restrs. and SS energy: 28.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1511.392767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.392767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.131748 (E_RNA) where: Base-Base interactions energy: -1122.815 where: short stacking energy: -439.267 Base-Backbone interact. energy: -0.666 local terms energy: -444.650968 where: bonds (distance) C4'-P energy: -87.733 bonds (distance) P-C4' energy: -90.681 flat angles C4'-P-C4' energy: -90.427 flat angles P-C4'-P energy: -69.429 tors. eta vs tors. theta energy: -106.382 Dist. restrs. and SS energy: 56.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2067.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.998282 (E_RNA) where: Base-Base interactions energy: -1465.572 where: short stacking energy: -581.821 Base-Backbone interact. energy: -1.459 local terms energy: -617.967593 where: bonds (distance) C4'-P energy: -128.641 bonds (distance) P-C4' energy: -125.595 flat angles C4'-P-C4' energy: -133.362 flat angles P-C4'-P energy: -93.449 tors. eta vs tors. theta energy: -136.922 Dist. restrs. and SS energy: 17.647 (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: 7 Temperature: 0.950000 Total energy: -2042.568223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.568223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.142399 (E_RNA) where: Base-Base interactions energy: -1455.769 where: short stacking energy: -596.716 Base-Backbone interact. energy: -1.462 local terms energy: -605.911807 where: bonds (distance) C4'-P energy: -106.767 bonds (distance) P-C4' energy: -129.811 flat angles C4'-P-C4' energy: -133.656 flat angles P-C4'-P energy: -84.189 tors. eta vs tors. theta energy: -151.488 Dist. restrs. and SS energy: 20.574 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1927.369278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.369278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.964120 (E_RNA) where: Base-Base interactions energy: -1379.140 where: short stacking energy: -598.209 Base-Backbone interact. energy: 1.878 local terms energy: -589.702322 where: bonds (distance) C4'-P energy: -130.100 bonds (distance) P-C4' energy: -118.131 flat angles C4'-P-C4' energy: -122.412 flat angles P-C4'-P energy: -79.803 tors. eta vs tors. theta energy: -139.256 Dist. restrs. and SS energy: 39.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1935.173079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.173079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.883806 (E_RNA) where: Base-Base interactions energy: -1397.457 where: short stacking energy: -576.398 Base-Backbone interact. energy: -0.609 local terms energy: -577.817477 where: bonds (distance) C4'-P energy: -122.281 bonds (distance) P-C4' energy: -105.370 flat angles C4'-P-C4' energy: -127.164 flat angles P-C4'-P energy: -73.335 tors. eta vs tors. theta energy: -149.667 Dist. restrs. and SS energy: 40.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1822.972369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.972369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.035325 (E_RNA) where: Base-Base interactions energy: -1306.947 where: short stacking energy: -552.865 Base-Backbone interact. energy: -2.807 local terms energy: -568.282138 where: bonds (distance) C4'-P energy: -120.131 bonds (distance) P-C4' energy: -99.301 flat angles C4'-P-C4' energy: -134.603 flat angles P-C4'-P energy: -78.174 tors. eta vs tors. theta energy: -136.073 Dist. restrs. and SS energy: 55.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1948.126763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.126763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.443810 (E_RNA) where: Base-Base interactions energy: -1393.346 where: short stacking energy: -569.870 Base-Backbone interact. energy: -0.792 local terms energy: -588.304910 where: bonds (distance) C4'-P energy: -102.078 bonds (distance) P-C4' energy: -111.110 flat angles C4'-P-C4' energy: -138.601 flat angles P-C4'-P energy: -75.197 tors. eta vs tors. theta energy: -161.318 Dist. restrs. and SS energy: 34.317 (S_DIST_RNA) chem. 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: -1711.109461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.109461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.911070 (E_RNA) where: Base-Base interactions energy: -1237.050 where: short stacking energy: -502.878 Base-Backbone interact. energy: -2.837 local terms energy: -516.023760 where: bonds (distance) C4'-P energy: -123.142 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -106.016 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -127.664 Dist. restrs. and SS energy: 44.802 (S_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: 7 Temperature: 1.250000 Total energy: -1764.320404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.320404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.994648 (E_RNA) where: Base-Base interactions energy: -1274.250 where: short stacking energy: -502.547 Base-Backbone interact. energy: 2.255 local terms energy: -516.999584 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -98.764 flat angles C4'-P-C4' energy: -115.161 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -125.372 Dist. restrs. and SS energy: 24.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1559.860628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.860628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.076322 (E_RNA) where: Base-Base interactions energy: -1087.396 where: short stacking energy: -462.729 Base-Backbone interact. energy: -1.907 local terms energy: -519.773909 where: bonds (distance) C4'-P energy: -110.910 bonds (distance) P-C4' energy: -93.772 flat angles C4'-P-C4' energy: -118.108 flat angles P-C4'-P energy: -70.571 tors. eta vs tors. theta energy: -126.413 Dist. restrs. and SS energy: 49.216 (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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1563.413114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.413114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.637871 (E_RNA) where: Base-Base interactions energy: -1155.805 where: short stacking energy: -441.597 Base-Backbone interact. energy: -2.746 local terms energy: -436.087131 where: bonds (distance) C4'-P energy: -97.532 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -96.890 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -105.665 Dist. restrs. and SS energy: 31.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2101.846810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.846810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.942221 (E_RNA) where: Base-Base interactions energy: -1454.498 where: short stacking energy: -606.175 Base-Backbone interact. energy: -1.374 local terms energy: -668.070097 where: bonds (distance) C4'-P energy: -115.431 bonds (distance) P-C4' energy: -129.553 flat angles C4'-P-C4' energy: -151.017 flat angles P-C4'-P energy: -114.271 tors. eta vs tors. theta energy: -157.798 Dist. restrs. and SS energy: 22.095 (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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2058.594136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.594136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.911245 (E_RNA) where: Base-Base interactions energy: -1461.003 where: short stacking energy: -565.800 Base-Backbone interact. energy: -1.699 local terms energy: -614.209270 where: bonds (distance) C4'-P energy: -123.345 bonds (distance) P-C4' energy: -133.299 flat angles C4'-P-C4' energy: -122.381 flat angles P-C4'-P energy: -95.587 tors. eta vs tors. theta energy: -139.597 Dist. restrs. and SS energy: 18.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2025.253925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.253925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.264689 (E_RNA) where: Base-Base interactions energy: -1454.233 where: short stacking energy: -573.265 Base-Backbone interact. energy: 2.978 local terms energy: -592.008970 where: bonds (distance) C4'-P energy: -122.450 bonds (distance) P-C4' energy: -103.317 flat angles C4'-P-C4' energy: -127.640 flat angles P-C4'-P energy: -91.279 tors. eta vs tors. theta energy: -147.324 Dist. restrs. and SS energy: 18.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1934.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.948114 (E_RNA) where: Base-Base interactions energy: -1355.998 where: short stacking energy: -551.736 Base-Backbone interact. energy: -2.860 local terms energy: -594.090691 where: bonds (distance) C4'-P energy: -118.303 bonds (distance) P-C4' energy: -111.432 flat angles C4'-P-C4' energy: -131.603 flat angles P-C4'-P energy: -89.265 tors. eta vs tors. theta energy: -143.487 Dist. restrs. and SS energy: 18.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -2048.363525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.363525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.756003 (E_RNA) where: Base-Base interactions energy: -1434.487 where: short stacking energy: -572.029 Base-Backbone interact. energy: 0.476 local terms energy: -630.745856 where: bonds (distance) C4'-P energy: -124.101 bonds (distance) P-C4' energy: -112.840 flat angles C4'-P-C4' energy: -144.376 flat angles P-C4'-P energy: -90.594 tors. eta vs tors. theta energy: -158.834 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1821.660213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.660213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.955481 (E_RNA) where: Base-Base interactions energy: -1286.843 where: short stacking energy: -518.167 Base-Backbone interact. energy: -1.116 local terms energy: -564.996918 where: bonds (distance) C4'-P energy: -110.523 bonds (distance) P-C4' energy: -102.435 flat angles C4'-P-C4' energy: -138.787 flat angles P-C4'-P energy: -74.639 tors. eta vs tors. theta energy: -138.614 Dist. restrs. and SS energy: 31.295 (S_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: 8 Temperature: 1.200000 Total energy: -1892.021615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.021615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.374447 (E_RNA) where: Base-Base interactions energy: -1355.668 where: short stacking energy: -536.721 Base-Backbone interact. energy: -1.143 local terms energy: -558.564119 where: bonds (distance) C4'-P energy: -103.753 bonds (distance) P-C4' energy: -107.492 flat angles C4'-P-C4' energy: -135.743 flat angles P-C4'-P energy: -70.688 tors. eta vs tors. theta energy: -140.888 Dist. restrs. and SS energy: 23.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1731.110605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.110605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.599465 (E_RNA) where: Base-Base interactions energy: -1274.158 where: short stacking energy: -482.555 Base-Backbone interact. energy: 3.485 local terms energy: -491.926688 where: bonds (distance) C4'-P energy: -105.748 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -124.853 flat angles P-C4'-P energy: -69.304 tors. eta vs tors. theta energy: -111.015 Dist. restrs. and SS energy: 31.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1774.566914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.566914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.335983 (E_RNA) where: Base-Base interactions energy: -1287.970 where: short stacking energy: -504.323 Base-Backbone interact. energy: -0.808 local terms energy: -514.558017 where: bonds (distance) C4'-P energy: -89.746 bonds (distance) P-C4' energy: -116.729 flat angles C4'-P-C4' energy: -112.136 flat angles P-C4'-P energy: -60.446 tors. eta vs tors. theta energy: -135.501 Dist. restrs. and SS energy: 28.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1569.113526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.113526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.079805 (E_RNA) where: Base-Base interactions energy: -1135.753 where: short stacking energy: -477.002 Base-Backbone interact. energy: -0.888 local terms energy: -475.439252 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -90.533 flat angles C4'-P-C4' energy: -110.883 flat angles P-C4'-P energy: -69.573 tors. eta vs tors. theta energy: -120.457 Dist. restrs. and SS energy: 42.966 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2149.645596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.645596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.890337 (E_RNA) where: Base-Base interactions energy: -1544.367 where: short stacking energy: -597.662 Base-Backbone interact. energy: 1.846 local terms energy: -621.368703 where: bonds (distance) C4'-P energy: -127.628 bonds (distance) P-C4' energy: -130.821 flat angles C4'-P-C4' energy: -131.649 flat angles P-C4'-P energy: -81.010 tors. eta vs tors. theta energy: -150.261 Dist. restrs. and SS energy: 14.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2103.561226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.561226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.939721 (E_RNA) where: Base-Base interactions energy: -1467.680 where: short stacking energy: -600.260 Base-Backbone interact. energy: -0.883 local terms energy: -654.376198 where: bonds (distance) C4'-P energy: -147.402 bonds (distance) P-C4' energy: -120.832 flat angles C4'-P-C4' energy: -146.014 flat angles P-C4'-P energy: -85.888 tors. eta vs tors. theta energy: -154.240 Dist. restrs. and SS energy: 19.378 (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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2081.019022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.019022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.651711 (E_RNA) where: Base-Base interactions energy: -1503.189 where: short stacking energy: -594.048 Base-Backbone interact. energy: -0.695 local terms energy: -596.767180 where: bonds (distance) C4'-P energy: -116.911 bonds (distance) P-C4' energy: -112.386 flat angles C4'-P-C4' energy: -128.310 flat angles P-C4'-P energy: -92.428 tors. eta vs tors. theta energy: -146.731 Dist. restrs. and SS energy: 19.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2128.951393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.951393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.225518 (E_RNA) where: Base-Base interactions energy: -1535.763 where: short stacking energy: -620.089 Base-Backbone interact. energy: 0.666 local terms energy: -604.128786 where: bonds (distance) C4'-P energy: -119.793 bonds (distance) P-C4' energy: -112.226 flat angles C4'-P-C4' energy: -132.741 flat angles P-C4'-P energy: -77.996 tors. eta vs tors. theta energy: -161.373 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1971.881847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.881847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.183179 (E_RNA) where: Base-Base interactions energy: -1393.642 where: short stacking energy: -587.514 Base-Backbone interact. energy: -2.487 local terms energy: -596.054385 where: bonds (distance) C4'-P energy: -96.657 bonds (distance) P-C4' energy: -133.556 flat angles C4'-P-C4' energy: -133.735 flat angles P-C4'-P energy: -82.249 tors. eta vs tors. theta energy: -149.857 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1925.544272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.544272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.788089 (E_RNA) where: Base-Base interactions energy: -1384.979 where: short stacking energy: -552.294 Base-Backbone interact. energy: -2.426 local terms energy: -570.382832 where: bonds (distance) C4'-P energy: -86.907 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -145.883 flat angles P-C4'-P energy: -92.673 tors. eta vs tors. theta energy: -133.276 Dist. restrs. and SS energy: 32.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1795.603360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.603360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.403554 (E_RNA) where: Base-Base interactions energy: -1284.935 where: short stacking energy: -524.042 Base-Backbone interact. energy: 0.413 local terms energy: -545.881249 where: bonds (distance) C4'-P energy: -110.354 bonds (distance) P-C4' energy: -104.185 flat angles C4'-P-C4' energy: -125.972 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -133.197 Dist. restrs. and SS energy: 34.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1781.532094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.532094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.360393 (E_RNA) where: Base-Base interactions energy: -1310.816 where: short stacking energy: -546.892 Base-Backbone interact. energy: -1.710 local terms energy: -510.834242 where: bonds (distance) C4'-P energy: -94.421 bonds (distance) P-C4' energy: -92.465 flat angles C4'-P-C4' energy: -114.187 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -148.389 Dist. restrs. and SS energy: 41.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1747.300984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.300984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.903992 (E_RNA) where: Base-Base interactions energy: -1275.328 where: short stacking energy: -499.638 Base-Backbone interact. energy: -3.354 local terms energy: -507.222310 where: bonds (distance) C4'-P energy: -102.424 bonds (distance) P-C4' energy: -101.109 flat angles C4'-P-C4' energy: -107.652 flat angles P-C4'-P energy: -70.301 tors. eta vs tors. theta energy: -125.736 Dist. restrs. and SS energy: 38.603 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1648.815909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.815909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.227890 (E_RNA) where: Base-Base interactions energy: -1204.325 where: short stacking energy: -483.227 Base-Backbone interact. energy: -1.290 local terms energy: -472.613018 where: bonds (distance) C4'-P energy: -81.920 bonds (distance) P-C4' energy: -86.872 flat angles C4'-P-C4' energy: -103.250 flat angles P-C4'-P energy: -73.968 tors. eta vs tors. theta energy: -126.603 Dist. restrs. and SS energy: 29.412 (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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2200.054323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.054323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.654891 (E_RNA) where: Base-Base interactions energy: -1562.302 where: short stacking energy: -604.717 Base-Backbone interact. energy: -0.920 local terms energy: -649.433077 where: bonds (distance) C4'-P energy: -122.157 bonds (distance) P-C4' energy: -141.531 flat angles C4'-P-C4' energy: -128.643 flat angles P-C4'-P energy: -104.271 tors. eta vs tors. theta energy: -152.831 Dist. restrs. and SS energy: 12.601 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2097.978998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.978998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.367616 (E_RNA) where: Base-Base interactions energy: -1499.077 where: short stacking energy: -609.494 Base-Backbone interact. energy: -0.838 local terms energy: -618.452593 where: bonds (distance) C4'-P energy: -113.696 bonds (distance) P-C4' energy: -127.530 flat angles C4'-P-C4' energy: -133.648 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -144.860 Dist. restrs. and SS energy: 20.389 (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: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2230.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.402754 (E_RNA) where: Base-Base interactions energy: -1591.476 where: short stacking energy: -670.458 Base-Backbone interact. energy: -2.709 local terms energy: -644.217805 where: bonds (distance) C4'-P energy: -104.010 bonds (distance) P-C4' energy: -124.803 flat angles C4'-P-C4' energy: -142.651 flat angles P-C4'-P energy: -85.048 tors. eta vs tors. theta energy: -187.706 Dist. restrs. and SS energy: 7.785 (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: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2047.051819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.051819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.939193 (E_RNA) where: Base-Base interactions energy: -1481.706 where: short stacking energy: -593.291 Base-Backbone interact. energy: -1.700 local terms energy: -582.533193 where: bonds (distance) C4'-P energy: -117.247 bonds (distance) P-C4' energy: -115.334 flat angles C4'-P-C4' energy: -132.774 flat angles P-C4'-P energy: -74.263 tors. eta vs tors. theta energy: -142.915 Dist. restrs. and SS energy: 18.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2050.395326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.395326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.888575 (E_RNA) where: Base-Base interactions energy: -1472.269 where: short stacking energy: -589.003 Base-Backbone interact. energy: -4.755 local terms energy: -590.864484 where: bonds (distance) C4'-P energy: -110.309 bonds (distance) P-C4' energy: -107.322 flat angles C4'-P-C4' energy: -138.240 flat angles P-C4'-P energy: -87.644 tors. eta vs tors. theta energy: -147.349 Dist. restrs. and SS energy: 17.493 (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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1964.719005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.719005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.862745 (E_RNA) where: Base-Base interactions energy: -1399.464 where: short stacking energy: -571.838 Base-Backbone interact. energy: -2.994 local terms energy: -572.404932 where: bonds (distance) C4'-P energy: -125.902 bonds (distance) P-C4' energy: -106.817 flat angles C4'-P-C4' energy: -109.180 flat angles P-C4'-P energy: -84.451 tors. eta vs tors. theta energy: -146.056 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1862.406847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.406847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.159743 (E_RNA) where: Base-Base interactions energy: -1351.515 where: short stacking energy: -530.245 Base-Backbone interact. energy: -3.060 local terms energy: -526.584462 where: bonds (distance) C4'-P energy: -90.596 bonds (distance) P-C4' energy: -110.932 flat angles C4'-P-C4' energy: -110.862 flat angles P-C4'-P energy: -75.734 tors. eta vs tors. theta energy: -138.460 Dist. restrs. and SS energy: 18.753 (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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1841.020714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.020714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.078667 (E_RNA) where: Base-Base interactions energy: -1330.059 where: short stacking energy: -547.280 Base-Backbone interact. energy: -1.374 local terms energy: -539.646365 where: bonds (distance) C4'-P energy: -96.615 bonds (distance) P-C4' energy: -93.733 flat angles C4'-P-C4' energy: -127.684 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -158.483 Dist. restrs. and SS energy: 30.058 (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: 10 Temperature: 1.300000 Total energy: -1862.692885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.607765 (E_RNA) where: Base-Base interactions energy: -1354.716 where: short stacking energy: -534.186 Base-Backbone interact. energy: -2.233 local terms energy: -523.658403 where: bonds (distance) C4'-P energy: -89.606 bonds (distance) P-C4' energy: -110.724 flat angles C4'-P-C4' energy: -118.378 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -139.398 Dist. restrs. and SS energy: 17.915 (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: 10 Temperature: 1.350000 Total energy: -1800.868183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.868183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.843344 (E_RNA) where: Base-Base interactions energy: -1312.779 where: short stacking energy: -544.993 Base-Backbone interact. energy: -1.020 local terms energy: -507.044089 where: bonds (distance) C4'-P energy: -86.381 bonds (distance) P-C4' energy: -102.335 flat angles C4'-P-C4' energy: -104.284 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -152.584 Dist. restrs. and SS energy: 19.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2210.850050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.850050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.902269 (E_RNA) where: Base-Base interactions energy: -1573.638 where: short stacking energy: -651.283 Base-Backbone interact. energy: -1.543 local terms energy: -649.720642 where: bonds (distance) C4'-P energy: -122.936 bonds (distance) P-C4' energy: -122.888 flat angles C4'-P-C4' energy: -135.486 flat angles P-C4'-P energy: -108.399 tors. eta vs tors. theta energy: -160.011 Dist. restrs. and SS energy: 14.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2297.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.956828 (E_RNA) where: Base-Base interactions energy: -1650.551 where: short stacking energy: -674.841 Base-Backbone interact. energy: 1.560 local terms energy: -652.966161 where: bonds (distance) C4'-P energy: -114.983 bonds (distance) P-C4' energy: -126.975 flat angles C4'-P-C4' energy: -142.798 flat angles P-C4'-P energy: -90.241 tors. eta vs tors. theta energy: -177.969 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2071.590118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.590118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.789586 (E_RNA) where: Base-Base interactions energy: -1468.878 where: short stacking energy: -629.783 Base-Backbone interact. energy: -4.349 local terms energy: -621.563141 where: bonds (distance) C4'-P energy: -122.511 bonds (distance) P-C4' energy: -122.536 flat angles C4'-P-C4' energy: -134.211 flat angles P-C4'-P energy: -78.867 tors. eta vs tors. theta energy: -163.437 Dist. restrs. and SS energy: 23.199 (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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2155.413522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.413522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.271278 (E_RNA) where: Base-Base interactions energy: -1554.652 where: short stacking energy: -627.915 Base-Backbone interact. energy: 2.816 local terms energy: -628.435048 where: bonds (distance) C4'-P energy: -100.263 bonds (distance) P-C4' energy: -122.324 flat angles C4'-P-C4' energy: -135.283 flat angles P-C4'-P energy: -98.413 tors. eta vs tors. theta energy: -172.152 Dist. restrs. and SS energy: 24.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1991.726749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.940038 (E_RNA) where: Base-Base interactions energy: -1430.730 where: short stacking energy: -581.155 Base-Backbone interact. energy: -1.342 local terms energy: -575.868082 where: bonds (distance) C4'-P energy: -117.478 bonds (distance) P-C4' energy: -119.695 flat angles C4'-P-C4' energy: -117.319 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -145.076 Dist. restrs. and SS energy: 16.213 (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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -2005.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.463872 (E_RNA) where: Base-Base interactions energy: -1450.919 where: short stacking energy: -589.594 Base-Backbone interact. energy: -2.211 local terms energy: -562.333114 where: bonds (distance) C4'-P energy: -112.391 bonds (distance) P-C4' energy: -96.662 flat angles C4'-P-C4' energy: -134.288 flat angles P-C4'-P energy: -78.415 tors. eta vs tors. theta energy: -140.576 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1887.147293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.147293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.980291 (E_RNA) where: Base-Base interactions energy: -1353.092 where: short stacking energy: -558.140 Base-Backbone interact. energy: 1.315 local terms energy: -553.203282 where: bonds (distance) C4'-P energy: -104.760 bonds (distance) P-C4' energy: -105.800 flat angles C4'-P-C4' energy: -113.540 flat angles P-C4'-P energy: -82.615 tors. eta vs tors. theta energy: -146.487 Dist. restrs. and SS energy: 17.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1929.898823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.898823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.753663 (E_RNA) where: Base-Base interactions energy: -1359.054 where: short stacking energy: -572.120 Base-Backbone interact. energy: -2.471 local terms energy: -602.227874 where: bonds (distance) C4'-P energy: -123.755 bonds (distance) P-C4' energy: -113.191 flat angles C4'-P-C4' energy: -129.817 flat angles P-C4'-P energy: -74.839 tors. eta vs tors. theta energy: -160.626 Dist. restrs. and SS energy: 33.855 (S_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: -1772.853835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.853835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.832601 (E_RNA) where: Base-Base interactions energy: -1263.609 where: short stacking energy: -496.512 Base-Backbone interact. energy: -4.792 local terms energy: -523.431477 where: bonds (distance) C4'-P energy: -97.003 bonds (distance) P-C4' energy: -109.389 flat angles C4'-P-C4' energy: -114.903 flat angles P-C4'-P energy: -63.363 tors. eta vs tors. theta energy: -138.773 Dist. restrs. and SS energy: 18.979 (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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1784.035786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.035786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.115748 (E_RNA) where: Base-Base interactions energy: -1312.642 where: short stacking energy: -513.425 Base-Backbone interact. energy: -2.222 local terms energy: -486.251694 where: bonds (distance) C4'-P energy: -98.562 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -100.198 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -136.672 Dist. restrs. and SS energy: 17.080 (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: 12 Temperature: 0.900000 Total energy: -2393.738609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.738609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.014363 (E_RNA) where: Base-Base interactions energy: -1695.085 where: short stacking energy: -686.930 Base-Backbone interact. energy: -2.260 local terms energy: -704.669704 where: bonds (distance) C4'-P energy: -119.604 bonds (distance) P-C4' energy: -137.810 flat angles C4'-P-C4' energy: -156.408 flat angles P-C4'-P energy: -109.321 tors. eta vs tors. theta energy: -181.527 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2150.051684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.051684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.606906 (E_RNA) where: Base-Base interactions energy: -1519.398 where: short stacking energy: -628.081 Base-Backbone interact. energy: -4.125 local terms energy: -650.083401 where: bonds (distance) C4'-P energy: -124.103 bonds (distance) P-C4' energy: -126.060 flat angles C4'-P-C4' energy: -141.559 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -159.118 Dist. restrs. and SS energy: 23.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2191.513604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.513604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.848352 (E_RNA) where: Base-Base interactions energy: -1587.424 where: short stacking energy: -665.479 Base-Backbone interact. energy: 1.918 local terms energy: -622.341994 where: bonds (distance) C4'-P energy: -102.074 bonds (distance) P-C4' energy: -123.660 flat angles C4'-P-C4' energy: -136.790 flat angles P-C4'-P energy: -82.940 tors. eta vs tors. theta energy: -176.878 Dist. restrs. and SS energy: 16.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2019.364907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.364907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.778929 (E_RNA) where: Base-Base interactions energy: -1460.219 where: short stacking energy: -601.034 Base-Backbone interact. energy: -1.124 local terms energy: -571.435539 where: bonds (distance) C4'-P energy: -99.096 bonds (distance) P-C4' energy: -120.096 flat angles C4'-P-C4' energy: -124.268 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -147.559 Dist. restrs. and SS energy: 13.414 (S_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: 12 Temperature: 1.100000 Total energy: -2094.262747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.262747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.630934 (E_RNA) where: Base-Base interactions energy: -1516.825 where: short stacking energy: -603.187 Base-Backbone interact. energy: -0.926 local terms energy: -582.879350 where: bonds (distance) C4'-P energy: -122.944 bonds (distance) P-C4' energy: -101.035 flat angles C4'-P-C4' energy: -126.901 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -158.619 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1989.250129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.369872 (E_RNA) where: Base-Base interactions energy: -1428.586 where: short stacking energy: -589.360 Base-Backbone interact. energy: -0.539 local terms energy: -571.245486 where: bonds (distance) C4'-P energy: -103.761 bonds (distance) P-C4' energy: -113.246 flat angles C4'-P-C4' energy: -132.918 flat angles P-C4'-P energy: -73.665 tors. eta vs tors. theta energy: -147.655 Dist. restrs. and SS energy: 11.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1972.504185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.504185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.370587 (E_RNA) where: Base-Base interactions energy: -1446.109 where: short stacking energy: -588.921 Base-Backbone interact. energy: -2.846 local terms energy: -560.415559 where: bonds (distance) C4'-P energy: -115.868 bonds (distance) P-C4' energy: -114.904 flat angles C4'-P-C4' energy: -97.319 flat angles P-C4'-P energy: -82.383 tors. eta vs tors. theta energy: -149.942 Dist. restrs. and SS energy: 36.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1851.069159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.069159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.350800 (E_RNA) where: Base-Base interactions energy: -1348.793 where: short stacking energy: -553.608 Base-Backbone interact. energy: -2.556 local terms energy: -519.001768 where: bonds (distance) C4'-P energy: -100.145 bonds (distance) P-C4' energy: -86.656 flat angles C4'-P-C4' energy: -107.684 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -150.802 Dist. restrs. and SS energy: 19.282 (S_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: 12 Temperature: 1.300000 Total energy: -1843.965270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.965270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.070788 (E_RNA) where: Base-Base interactions energy: -1353.261 where: short stacking energy: -530.225 Base-Backbone interact. energy: -1.240 local terms energy: -512.570353 where: bonds (distance) C4'-P energy: -91.955 bonds (distance) P-C4' energy: -100.487 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -79.801 tors. eta vs tors. theta energy: -135.731 Dist. restrs. and SS energy: 23.106 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1836.992660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.992660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.305039 (E_RNA) where: Base-Base interactions energy: -1347.650 where: short stacking energy: -551.198 Base-Backbone interact. energy: -0.416 local terms energy: -509.239701 where: bonds (distance) C4'-P energy: -81.386 bonds (distance) P-C4' energy: -120.007 flat angles C4'-P-C4' energy: -95.453 flat angles P-C4'-P energy: -63.242 tors. eta vs tors. theta energy: -149.151 Dist. restrs. and SS energy: 20.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2387.149898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.149898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.910209 (E_RNA) where: Base-Base interactions energy: -1688.581 where: short stacking energy: -701.694 Base-Backbone interact. energy: -1.471 local terms energy: -704.858959 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -131.643 flat angles C4'-P-C4' energy: -146.922 flat angles P-C4'-P energy: -111.674 tors. eta vs tors. theta energy: -190.390 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2264.901967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.901967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.630993 (E_RNA) where: Base-Base interactions energy: -1614.284 where: short stacking energy: -654.936 Base-Backbone interact. energy: -0.576 local terms energy: -673.770451 where: bonds (distance) C4'-P energy: -136.082 bonds (distance) P-C4' energy: -123.653 flat angles C4'-P-C4' energy: -133.576 flat angles P-C4'-P energy: -105.055 tors. eta vs tors. theta energy: -175.406 Dist. restrs. and SS energy: 23.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2123.735905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.114175 (E_RNA) where: Base-Base interactions energy: -1521.583 where: short stacking energy: -599.641 Base-Backbone interact. energy: -0.230 local terms energy: -621.300908 where: bonds (distance) C4'-P energy: -122.167 bonds (distance) P-C4' energy: -125.357 flat angles C4'-P-C4' energy: -138.751 flat angles P-C4'-P energy: -86.913 tors. eta vs tors. theta energy: -148.112 Dist. restrs. and SS energy: 19.378 (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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2175.400875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.400875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.173270 (E_RNA) where: Base-Base interactions energy: -1554.018 where: short stacking energy: -617.605 Base-Backbone interact. energy: -0.315 local terms energy: -622.840834 where: bonds (distance) C4'-P energy: -111.448 bonds (distance) P-C4' energy: -116.488 flat angles C4'-P-C4' energy: -142.265 flat angles P-C4'-P energy: -89.024 tors. eta vs tors. theta energy: -163.615 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2051.389291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.389291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.209331 (E_RNA) where: Base-Base interactions energy: -1478.823 where: short stacking energy: -596.882 Base-Backbone interact. energy: -0.893 local terms energy: -584.493827 where: bonds (distance) C4'-P energy: -118.044 bonds (distance) P-C4' energy: -102.851 flat angles C4'-P-C4' energy: -120.853 flat angles P-C4'-P energy: -86.039 tors. eta vs tors. theta energy: -156.707 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2081.038400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.038400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.822488 (E_RNA) where: Base-Base interactions energy: -1497.776 where: short stacking energy: -611.293 Base-Backbone interact. energy: -1.251 local terms energy: -594.795065 where: bonds (distance) C4'-P energy: -112.449 bonds (distance) P-C4' energy: -111.168 flat angles C4'-P-C4' energy: -135.580 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -157.572 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1952.855333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.855333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.961028 (E_RNA) where: Base-Base interactions energy: -1395.634 where: short stacking energy: -562.422 Base-Backbone interact. energy: 0.026 local terms energy: -567.353695 where: bonds (distance) C4'-P energy: -105.538 bonds (distance) P-C4' energy: -108.115 flat angles C4'-P-C4' energy: -135.764 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -155.084 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1948.660441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.660441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.681231 (E_RNA) where: Base-Base interactions energy: -1431.349 where: short stacking energy: -562.003 Base-Backbone interact. energy: -1.830 local terms energy: -533.502483 where: bonds (distance) C4'-P energy: -105.105 bonds (distance) P-C4' energy: -88.893 flat angles C4'-P-C4' energy: -123.739 flat angles P-C4'-P energy: -65.778 tors. eta vs tors. theta energy: -149.987 Dist. restrs. and SS energy: 18.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1777.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.132175 (E_RNA) where: Base-Base interactions energy: -1266.780 where: short stacking energy: -511.970 Base-Backbone interact. energy: 0.275 local terms energy: -530.626894 where: bonds (distance) C4'-P energy: -99.020 bonds (distance) P-C4' energy: -120.081 flat angles C4'-P-C4' energy: -110.490 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -139.494 Dist. restrs. and SS energy: 19.938 (S_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: 13 Temperature: 1.350000 Total energy: -1852.932469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.932469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.701687 (E_RNA) where: Base-Base interactions energy: -1353.766 where: short stacking energy: -563.221 Base-Backbone interact. energy: -2.466 local terms energy: -513.469652 where: bonds (distance) C4'-P energy: -92.518 bonds (distance) P-C4' energy: -81.456 flat angles C4'-P-C4' energy: -116.742 flat angles P-C4'-P energy: -69.855 tors. eta vs tors. theta energy: -152.898 Dist. restrs. and SS energy: 16.769 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2389.700210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.700210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.971865 (E_RNA) where: Base-Base interactions energy: -1701.910 where: short stacking energy: -690.056 Base-Backbone interact. energy: -0.269 local terms energy: -696.792957 where: bonds (distance) C4'-P energy: -134.816 bonds (distance) P-C4' energy: -135.830 flat angles C4'-P-C4' energy: -151.249 flat angles P-C4'-P energy: -87.850 tors. eta vs tors. theta energy: -187.048 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2271.079303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.079303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.385391 (E_RNA) where: Base-Base interactions energy: -1625.989 where: short stacking energy: -668.445 Base-Backbone interact. energy: -3.916 local terms energy: -652.480984 where: bonds (distance) C4'-P energy: -123.532 bonds (distance) P-C4' energy: -131.273 flat angles C4'-P-C4' energy: -131.011 flat angles P-C4'-P energy: -97.062 tors. eta vs tors. theta energy: -169.603 Dist. restrs. and SS energy: 11.306 (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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2269.190649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.190649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.210362 (E_RNA) where: Base-Base interactions energy: -1631.453 where: short stacking energy: -664.066 Base-Backbone interact. energy: -2.321 local terms energy: -638.435549 where: bonds (distance) C4'-P energy: -125.424 bonds (distance) P-C4' energy: -117.725 flat angles C4'-P-C4' energy: -134.499 flat angles P-C4'-P energy: -85.747 tors. eta vs tors. theta energy: -175.040 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2048.659296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.659296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.649207 (E_RNA) where: Base-Base interactions energy: -1453.177 where: short stacking energy: -591.016 Base-Backbone interact. energy: -1.564 local terms energy: -611.908457 where: bonds (distance) C4'-P energy: -114.822 bonds (distance) P-C4' energy: -118.217 flat angles C4'-P-C4' energy: -138.371 flat angles P-C4'-P energy: -100.852 tors. eta vs tors. theta energy: -139.647 Dist. restrs. and SS energy: 17.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2146.619764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.619764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.806046 (E_RNA) where: Base-Base interactions energy: -1558.628 where: short stacking energy: -633.644 Base-Backbone interact. energy: -1.807 local terms energy: -598.371958 where: bonds (distance) C4'-P energy: -79.304 bonds (distance) P-C4' energy: -120.905 flat angles C4'-P-C4' energy: -147.791 flat angles P-C4'-P energy: -76.120 tors. eta vs tors. theta energy: -174.252 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2001.554443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.554443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.977919 (E_RNA) where: Base-Base interactions energy: -1433.744 where: short stacking energy: -597.127 Base-Backbone interact. energy: 1.522 local terms energy: -581.755798 where: bonds (distance) C4'-P energy: -120.848 bonds (distance) P-C4' energy: -103.423 flat angles C4'-P-C4' energy: -127.522 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -152.324 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2015.450129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.450129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.842813 (E_RNA) where: Base-Base interactions energy: -1463.595 where: short stacking energy: -571.521 Base-Backbone interact. energy: -0.594 local terms energy: -566.653733 where: bonds (distance) C4'-P energy: -99.045 bonds (distance) P-C4' energy: -105.721 flat angles C4'-P-C4' energy: -122.429 flat angles P-C4'-P energy: -85.207 tors. eta vs tors. theta energy: -154.251 Dist. restrs. and SS energy: 15.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1901.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.120846 (E_RNA) where: Base-Base interactions energy: -1360.444 where: short stacking energy: -550.176 Base-Backbone interact. energy: -2.226 local terms energy: -562.451153 where: bonds (distance) C4'-P energy: -108.522 bonds (distance) P-C4' energy: -112.998 flat angles C4'-P-C4' energy: -117.485 flat angles P-C4'-P energy: -73.994 tors. eta vs tors. theta energy: -149.452 Dist. restrs. and SS energy: 23.701 (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: 14 Temperature: 1.300000 Total energy: -2028.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.959444 (E_RNA) where: Base-Base interactions energy: -1452.858 where: short stacking energy: -602.498 Base-Backbone interact. energy: -2.297 local terms energy: -581.804972 where: bonds (distance) C4'-P energy: -93.412 bonds (distance) P-C4' energy: -95.141 flat angles C4'-P-C4' energy: -137.264 flat angles P-C4'-P energy: -89.497 tors. eta vs tors. theta energy: -166.490 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1742.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.551316 (E_RNA) where: Base-Base interactions energy: -1262.300 where: short stacking energy: -508.785 Base-Backbone interact. energy: 0.388 local terms energy: -500.639126 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -93.875 flat angles C4'-P-C4' energy: -105.565 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -146.265 Dist. restrs. and SS energy: 19.806 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2379.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.904675 (E_RNA) where: Base-Base interactions energy: -1688.063 where: short stacking energy: -678.330 Base-Backbone interact. energy: -1.067 local terms energy: -698.774236 where: bonds (distance) C4'-P energy: -115.771 bonds (distance) P-C4' energy: -150.608 flat angles C4'-P-C4' energy: -145.980 flat angles P-C4'-P energy: -99.228 tors. eta vs tors. theta energy: -187.187 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2299.811184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.811184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.600506 (E_RNA) where: Base-Base interactions energy: -1643.315 where: short stacking energy: -666.699 Base-Backbone interact. energy: -1.551 local terms energy: -657.734899 where: bonds (distance) C4'-P energy: -112.450 bonds (distance) P-C4' energy: -138.430 flat angles C4'-P-C4' energy: -134.203 flat angles P-C4'-P energy: -98.825 tors. eta vs tors. theta energy: -173.827 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: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2263.134121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.134121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.887812 (E_RNA) where: Base-Base interactions energy: -1607.592 where: short stacking energy: -644.983 Base-Backbone interact. energy: -4.447 local terms energy: -662.848237 where: bonds (distance) C4'-P energy: -111.385 bonds (distance) P-C4' energy: -129.830 flat angles C4'-P-C4' energy: -144.118 flat angles P-C4'-P energy: -92.016 tors. eta vs tors. theta energy: -185.499 Dist. restrs. and SS energy: 11.754 (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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2210.453633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.453633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.297499 (E_RNA) where: Base-Base interactions energy: -1588.450 where: short stacking energy: -672.127 Base-Backbone interact. energy: -1.598 local terms energy: -634.248991 where: bonds (distance) C4'-P energy: -113.161 bonds (distance) P-C4' energy: -122.177 flat angles C4'-P-C4' energy: -121.492 flat angles P-C4'-P energy: -91.079 tors. eta vs tors. theta energy: -186.341 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2032.290475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.290475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.281258 (E_RNA) where: Base-Base interactions energy: -1461.888 where: short stacking energy: -607.183 Base-Backbone interact. energy: -2.090 local terms energy: -585.303036 where: bonds (distance) C4'-P energy: -111.583 bonds (distance) P-C4' energy: -108.913 flat angles C4'-P-C4' energy: -131.072 flat angles P-C4'-P energy: -83.468 tors. eta vs tors. theta energy: -150.266 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2121.974723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.974723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.305469 (E_RNA) where: Base-Base interactions energy: -1546.843 where: short stacking energy: -607.695 Base-Backbone interact. energy: -2.130 local terms energy: -580.331878 where: bonds (distance) C4'-P energy: -104.845 bonds (distance) P-C4' energy: -101.445 flat angles C4'-P-C4' energy: -125.121 flat angles P-C4'-P energy: -75.707 tors. eta vs tors. theta energy: -173.214 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1967.550260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.550260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.270508 (E_RNA) where: Base-Base interactions energy: -1408.846 where: short stacking energy: -590.887 Base-Backbone interact. energy: -5.199 local terms energy: -567.225606 where: bonds (distance) C4'-P energy: -89.190 bonds (distance) P-C4' energy: -109.991 flat angles C4'-P-C4' energy: -129.454 flat angles P-C4'-P energy: -78.903 tors. eta vs tors. theta energy: -159.688 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1988.873496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.265028 (E_RNA) where: Base-Base interactions energy: -1407.016 where: short stacking energy: -563.518 Base-Backbone interact. energy: -0.346 local terms energy: -593.903420 where: bonds (distance) C4'-P energy: -109.857 bonds (distance) P-C4' energy: -104.485 flat angles C4'-P-C4' energy: -131.590 flat angles P-C4'-P energy: -91.117 tors. eta vs tors. theta energy: -156.854 Dist. restrs. and SS energy: 12.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1886.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.153984 (E_RNA) where: Base-Base interactions energy: -1344.628 where: short stacking energy: -538.345 Base-Backbone interact. energy: -2.853 local terms energy: -548.673406 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -99.257 flat angles C4'-P-C4' energy: -101.049 flat angles P-C4'-P energy: -83.839 tors. eta vs tors. theta energy: -154.278 Dist. restrs. and SS energy: 9.541 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1862.584507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.582061 (E_RNA) where: Base-Base interactions energy: -1399.305 where: short stacking energy: -545.782 Base-Backbone interact. energy: -0.191 local terms energy: -478.086518 where: bonds (distance) C4'-P energy: -90.827 bonds (distance) P-C4' energy: -92.972 flat angles C4'-P-C4' energy: -96.300 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -146.196 Dist. restrs. and SS energy: 14.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2378.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.987163 (E_RNA) where: Base-Base interactions energy: -1707.326 where: short stacking energy: -717.792 Base-Backbone interact. energy: 0.292 local terms energy: -682.953550 where: bonds (distance) C4'-P energy: -133.112 bonds (distance) P-C4' energy: -114.221 flat angles C4'-P-C4' energy: -150.576 flat angles P-C4'-P energy: -99.126 tors. eta vs tors. theta energy: -185.919 Dist. restrs. and SS energy: 11.679 (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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2328.851934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.851934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.588546 (E_RNA) where: Base-Base interactions energy: -1689.106 where: short stacking energy: -678.295 Base-Backbone interact. energy: -1.953 local terms energy: -641.530331 where: bonds (distance) C4'-P energy: -132.776 bonds (distance) P-C4' energy: -107.083 flat angles C4'-P-C4' energy: -133.421 flat angles P-C4'-P energy: -93.995 tors. eta vs tors. theta energy: -174.256 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2242.901123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.901123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.929254 (E_RNA) where: Base-Base interactions energy: -1577.376 where: short stacking energy: -634.916 Base-Backbone interact. energy: -0.164 local terms energy: -679.389696 where: bonds (distance) C4'-P energy: -138.050 bonds (distance) P-C4' energy: -126.867 flat angles C4'-P-C4' energy: -135.826 flat angles P-C4'-P energy: -99.523 tors. eta vs tors. theta energy: -179.122 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2215.209080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.209080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.034678 (E_RNA) where: Base-Base interactions energy: -1598.951 where: short stacking energy: -645.091 Base-Backbone interact. energy: -1.277 local terms energy: -625.807081 where: bonds (distance) C4'-P energy: -105.158 bonds (distance) P-C4' energy: -116.860 flat angles C4'-P-C4' energy: -134.788 flat angles P-C4'-P energy: -88.478 tors. eta vs tors. theta energy: -180.524 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2205.417849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.417849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.394540 (E_RNA) where: Base-Base interactions energy: -1593.644 where: short stacking energy: -654.804 Base-Backbone interact. energy: 0.259 local terms energy: -623.009745 where: bonds (distance) C4'-P energy: -109.534 bonds (distance) P-C4' energy: -121.925 flat angles C4'-P-C4' energy: -134.885 flat angles P-C4'-P energy: -74.217 tors. eta vs tors. theta energy: -182.449 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2011.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.161200 (E_RNA) where: Base-Base interactions energy: -1430.154 where: short stacking energy: -591.493 Base-Backbone interact. energy: 1.253 local terms energy: -595.261084 where: bonds (distance) C4'-P energy: -114.522 bonds (distance) P-C4' energy: -119.253 flat angles C4'-P-C4' energy: -123.187 flat angles P-C4'-P energy: -88.131 tors. eta vs tors. theta energy: -150.168 Dist. restrs. and SS energy: 12.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1975.065596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.065596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.188615 (E_RNA) where: Base-Base interactions energy: -1408.049 where: short stacking energy: -576.782 Base-Backbone interact. energy: -0.550 local terms energy: -580.589301 where: bonds (distance) C4'-P energy: -113.313 bonds (distance) P-C4' energy: -91.971 flat angles C4'-P-C4' energy: -130.492 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -156.519 Dist. restrs. and SS energy: 14.123 (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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -2019.049366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.049366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.783716 (E_RNA) where: Base-Base interactions energy: -1470.491 where: short stacking energy: -591.582 Base-Backbone interact. energy: -1.349 local terms energy: -564.944055 where: bonds (distance) C4'-P energy: -96.316 bonds (distance) P-C4' energy: -95.936 flat angles C4'-P-C4' energy: -128.387 flat angles P-C4'-P energy: -77.112 tors. eta vs tors. theta energy: -167.192 Dist. restrs. and SS energy: 17.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1911.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.777790 (E_RNA) where: Base-Base interactions energy: -1384.481 where: short stacking energy: -533.531 Base-Backbone interact. energy: -2.291 local terms energy: -541.005801 where: bonds (distance) C4'-P energy: -112.622 bonds (distance) P-C4' energy: -108.139 flat angles C4'-P-C4' energy: -119.152 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -142.154 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1818.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.574580 (E_RNA) where: Base-Base interactions energy: -1313.511 where: short stacking energy: -512.198 Base-Backbone interact. energy: -0.821 local terms energy: -515.242317 where: bonds (distance) C4'-P energy: -97.925 bonds (distance) P-C4' energy: -96.547 flat angles C4'-P-C4' energy: -119.925 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -144.002 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2391.069984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.069984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.631370 (E_RNA) where: Base-Base interactions energy: -1703.977 where: short stacking energy: -706.104 Base-Backbone interact. energy: -0.123 local terms energy: -694.531280 where: bonds (distance) C4'-P energy: -121.700 bonds (distance) P-C4' energy: -126.031 flat angles C4'-P-C4' energy: -152.663 flat angles P-C4'-P energy: -94.115 tors. eta vs tors. theta energy: -200.021 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2334.946517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.946517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.320274 (E_RNA) where: Base-Base interactions energy: -1695.147 where: short stacking energy: -691.909 Base-Backbone interact. energy: -2.455 local terms energy: -640.718554 where: bonds (distance) C4'-P energy: -122.819 bonds (distance) P-C4' energy: -110.564 flat angles C4'-P-C4' energy: -134.644 flat angles P-C4'-P energy: -88.850 tors. eta vs tors. theta energy: -183.842 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2260.929000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.855710 (E_RNA) where: Base-Base interactions energy: -1620.668 where: short stacking energy: -656.551 Base-Backbone interact. energy: -3.235 local terms energy: -651.953080 where: bonds (distance) C4'-P energy: -115.052 bonds (distance) P-C4' energy: -125.228 flat angles C4'-P-C4' energy: -136.323 flat angles P-C4'-P energy: -93.078 tors. eta vs tors. theta energy: -182.273 Dist. restrs. and SS energy: 14.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2264.317075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.317075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.918880 (E_RNA) where: Base-Base interactions energy: -1623.326 where: short stacking energy: -655.619 Base-Backbone interact. energy: -2.056 local terms energy: -647.536662 where: bonds (distance) C4'-P energy: -117.963 bonds (distance) P-C4' energy: -117.690 flat angles C4'-P-C4' energy: -132.786 flat angles P-C4'-P energy: -87.614 tors. eta vs tors. theta energy: -191.483 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2148.361091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.361091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.021776 (E_RNA) where: Base-Base interactions energy: -1523.286 where: short stacking energy: -629.324 Base-Backbone interact. energy: -4.050 local terms energy: -640.685997 where: bonds (distance) C4'-P energy: -114.100 bonds (distance) P-C4' energy: -119.177 flat angles C4'-P-C4' energy: -129.733 flat angles P-C4'-P energy: -101.207 tors. eta vs tors. theta energy: -176.470 Dist. restrs. and SS energy: 19.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2001.849993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.849993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.822738 (E_RNA) where: Base-Base interactions energy: -1444.259 where: short stacking energy: -595.510 Base-Backbone interact. energy: -2.151 local terms energy: -564.413411 where: bonds (distance) C4'-P energy: -101.430 bonds (distance) P-C4' energy: -119.246 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -72.427 tors. eta vs tors. theta energy: -144.496 Dist. restrs. and SS energy: 8.973 (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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1947.241128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.241128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.473509 (E_RNA) where: Base-Base interactions energy: -1389.950 where: short stacking energy: -563.719 Base-Backbone interact. energy: -1.441 local terms energy: -569.082979 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -112.464 flat angles C4'-P-C4' energy: -120.376 flat angles P-C4'-P energy: -72.674 tors. eta vs tors. theta energy: -145.990 Dist. restrs. and SS energy: 13.232 (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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -2003.101764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.101764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.318003 (E_RNA) where: Base-Base interactions energy: -1428.759 where: short stacking energy: -573.234 Base-Backbone interact. energy: -0.766 local terms energy: -583.793466 where: bonds (distance) C4'-P energy: -107.706 bonds (distance) P-C4' energy: -106.696 flat angles C4'-P-C4' energy: -123.918 flat angles P-C4'-P energy: -82.596 tors. eta vs tors. theta energy: -162.878 Dist. restrs. and SS energy: 10.216 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1946.752716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.752716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.767590 (E_RNA) where: Base-Base interactions energy: -1431.130 where: short stacking energy: -559.474 Base-Backbone interact. energy: -1.202 local terms energy: -521.435490 where: bonds (distance) C4'-P energy: -111.443 bonds (distance) P-C4' energy: -91.070 flat angles C4'-P-C4' energy: -102.580 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -154.296 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1815.715642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.715642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.594857 (E_RNA) where: Base-Base interactions energy: -1285.087 where: short stacking energy: -511.747 Base-Backbone interact. energy: -0.866 local terms energy: -553.642193 where: bonds (distance) C4'-P energy: -97.396 bonds (distance) P-C4' energy: -111.537 flat angles C4'-P-C4' energy: -135.058 flat angles P-C4'-P energy: -63.155 tors. eta vs tors. theta energy: -146.495 Dist. restrs. and SS energy: 23.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2391.095934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.095934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.835861 (E_RNA) where: Base-Base interactions energy: -1707.902 where: short stacking energy: -716.061 Base-Backbone interact. energy: -2.134 local terms energy: -688.799577 where: bonds (distance) C4'-P energy: -117.696 bonds (distance) P-C4' energy: -129.846 flat angles C4'-P-C4' energy: -148.689 flat angles P-C4'-P energy: -94.594 tors. eta vs tors. theta energy: -197.974 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2352.861327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.861327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.653073 (E_RNA) where: Base-Base interactions energy: -1689.991 where: short stacking energy: -666.126 Base-Backbone interact. energy: -0.953 local terms energy: -664.708557 where: bonds (distance) C4'-P energy: -119.899 bonds (distance) P-C4' energy: -124.097 flat angles C4'-P-C4' energy: -145.403 flat angles P-C4'-P energy: -99.337 tors. eta vs tors. theta energy: -175.973 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2372.694343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.694343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.138648 (E_RNA) where: Base-Base interactions energy: -1702.528 where: short stacking energy: -701.702 Base-Backbone interact. energy: -2.273 local terms energy: -675.337589 where: bonds (distance) C4'-P energy: -104.615 bonds (distance) P-C4' energy: -126.295 flat angles C4'-P-C4' energy: -146.463 flat angles P-C4'-P energy: -94.228 tors. eta vs tors. theta energy: -203.737 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2204.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.826877 (E_RNA) where: Base-Base interactions energy: -1565.961 where: short stacking energy: -629.417 Base-Backbone interact. energy: -4.345 local terms energy: -647.520376 where: bonds (distance) C4'-P energy: -117.404 bonds (distance) P-C4' energy: -116.028 flat angles C4'-P-C4' energy: -147.007 flat angles P-C4'-P energy: -97.109 tors. eta vs tors. theta energy: -169.971 Dist. restrs. and SS energy: 13.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2148.279457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.279457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.065660 (E_RNA) where: Base-Base interactions energy: -1539.391 where: short stacking energy: -634.775 Base-Backbone interact. energy: 3.492 local terms energy: -631.167262 where: bonds (distance) C4'-P energy: -123.676 bonds (distance) P-C4' energy: -123.588 flat angles C4'-P-C4' energy: -140.040 flat angles P-C4'-P energy: -79.814 tors. eta vs tors. theta energy: -164.050 Dist. restrs. and SS energy: 18.786 (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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2052.093967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.093967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.966757 (E_RNA) where: Base-Base interactions energy: -1488.993 where: short stacking energy: -641.866 Base-Backbone interact. energy: -0.107 local terms energy: -575.867388 where: bonds (distance) C4'-P energy: -105.566 bonds (distance) P-C4' energy: -104.252 flat angles C4'-P-C4' energy: -116.737 flat angles P-C4'-P energy: -79.273 tors. eta vs tors. theta energy: -170.039 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2043.325925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.325925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.422454 (E_RNA) where: Base-Base interactions energy: -1467.798 where: short stacking energy: -585.591 Base-Backbone interact. energy: 1.311 local terms energy: -588.935572 where: bonds (distance) C4'-P energy: -117.241 bonds (distance) P-C4' energy: -112.962 flat angles C4'-P-C4' energy: -123.581 flat angles P-C4'-P energy: -85.147 tors. eta vs tors. theta energy: -150.004 Dist. restrs. and SS energy: 12.097 (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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1886.876284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.876284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.204234 (E_RNA) where: Base-Base interactions energy: -1389.742 where: short stacking energy: -548.748 Base-Backbone interact. energy: 2.845 local terms energy: -515.307555 where: bonds (distance) C4'-P energy: -96.842 bonds (distance) P-C4' energy: -90.909 flat angles C4'-P-C4' energy: -95.523 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -152.511 Dist. restrs. and SS energy: 15.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1864.458839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.458839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.455231 (E_RNA) where: Base-Base interactions energy: -1376.812 where: short stacking energy: -541.601 Base-Backbone interact. energy: 0.109 local terms energy: -505.752231 where: bonds (distance) C4'-P energy: -93.886 bonds (distance) P-C4' energy: -97.108 flat angles C4'-P-C4' energy: -103.316 flat angles P-C4'-P energy: -70.981 tors. eta vs tors. theta energy: -140.461 Dist. restrs. and SS energy: 17.996 (S_DIST_RNA) chem. 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: -1836.563924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.563924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.832282 (E_RNA) where: Base-Base interactions energy: -1341.221 where: short stacking energy: -528.833 Base-Backbone interact. energy: -1.398 local terms energy: -508.213235 where: bonds (distance) C4'-P energy: -91.357 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -106.097 flat angles P-C4'-P energy: -75.043 tors. eta vs tors. theta energy: -147.084 Dist. restrs. and SS energy: 14.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2400.648929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.648929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.211908 (E_RNA) where: Base-Base interactions energy: -1694.636 where: short stacking energy: -695.437 Base-Backbone interact. energy: -1.088 local terms energy: -715.487961 where: bonds (distance) C4'-P energy: -123.561 bonds (distance) P-C4' energy: -128.380 flat angles C4'-P-C4' energy: -160.446 flat angles P-C4'-P energy: -105.683 tors. eta vs tors. theta energy: -197.417 Dist. restrs. and SS energy: 10.563 (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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2433.569217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.569217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.755481 (E_RNA) where: Base-Base interactions energy: -1741.629 where: short stacking energy: -723.737 Base-Backbone interact. energy: -2.291 local terms energy: -694.835388 where: bonds (distance) C4'-P energy: -113.257 bonds (distance) P-C4' energy: -139.340 flat angles C4'-P-C4' energy: -149.432 flat angles P-C4'-P energy: -93.748 tors. eta vs tors. theta energy: -199.058 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2326.692773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.692773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.917304 (E_RNA) where: Base-Base interactions energy: -1661.492 where: short stacking energy: -697.712 Base-Backbone interact. energy: -0.307 local terms energy: -673.118361 where: bonds (distance) C4'-P energy: -118.903 bonds (distance) P-C4' energy: -134.047 flat angles C4'-P-C4' energy: -143.959 flat angles P-C4'-P energy: -80.863 tors. eta vs tors. theta energy: -195.346 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2214.841064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.841064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.394169 (E_RNA) where: Base-Base interactions energy: -1620.712 where: short stacking energy: -660.309 Base-Backbone interact. energy: -0.377 local terms energy: -610.304890 where: bonds (distance) C4'-P energy: -106.567 bonds (distance) P-C4' energy: -111.646 flat angles C4'-P-C4' energy: -140.660 flat angles P-C4'-P energy: -89.232 tors. eta vs tors. theta energy: -162.199 Dist. restrs. and SS energy: 16.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2168.911177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.911177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.096670 (E_RNA) where: Base-Base interactions energy: -1562.172 where: short stacking energy: -641.934 Base-Backbone interact. energy: 4.796 local terms energy: -623.720988 where: bonds (distance) C4'-P energy: -101.305 bonds (distance) P-C4' energy: -124.300 flat angles C4'-P-C4' energy: -137.299 flat angles P-C4'-P energy: -86.749 tors. eta vs tors. theta energy: -174.068 Dist. restrs. and SS energy: 12.185 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2175.731230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.731230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.657676 (E_RNA) where: Base-Base interactions energy: -1542.154 where: short stacking energy: -627.693 Base-Backbone interact. energy: -3.333 local terms energy: -637.169944 where: bonds (distance) C4'-P energy: -104.044 bonds (distance) P-C4' energy: -137.221 flat angles C4'-P-C4' energy: -135.081 flat angles P-C4'-P energy: -81.908 tors. eta vs tors. theta energy: -178.916 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2005.436220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.436220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.331499 (E_RNA) where: Base-Base interactions energy: -1417.189 where: short stacking energy: -606.118 Base-Backbone interact. energy: -1.809 local terms energy: -606.334188 where: bonds (distance) C4'-P energy: -99.435 bonds (distance) P-C4' energy: -117.047 flat angles C4'-P-C4' energy: -131.948 flat angles P-C4'-P energy: -89.309 tors. eta vs tors. theta energy: -168.595 Dist. restrs. and SS energy: 19.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2015.087222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.069582 (E_RNA) where: Base-Base interactions energy: -1431.687 where: short stacking energy: -601.826 Base-Backbone interact. energy: -2.706 local terms energy: -594.676580 where: bonds (distance) C4'-P energy: -94.790 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -69.161 tors. eta vs tors. theta energy: -168.918 Dist. restrs. and SS energy: 13.982 (S_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: 19 Temperature: 1.300000 Total energy: -1883.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.484885 (E_RNA) where: Base-Base interactions energy: -1350.336 where: short stacking energy: -550.928 Base-Backbone interact. energy: 1.675 local terms energy: -549.824145 where: bonds (distance) C4'-P energy: -94.984 bonds (distance) P-C4' energy: -114.129 flat angles C4'-P-C4' energy: -128.227 flat angles P-C4'-P energy: -59.638 tors. eta vs tors. theta energy: -152.846 Dist. restrs. and SS energy: 14.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1864.547875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.547875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.654448 (E_RNA) where: Base-Base interactions energy: -1323.059 where: short stacking energy: -512.980 Base-Backbone interact. energy: -0.276 local terms energy: -560.319545 where: bonds (distance) C4'-P energy: -124.209 bonds (distance) P-C4' energy: -99.163 flat angles C4'-P-C4' energy: -115.652 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -153.406 Dist. restrs. and SS energy: 19.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2475.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.208540 (E_RNA) where: Base-Base interactions energy: -1768.056 where: short stacking energy: -723.960 Base-Backbone interact. energy: -3.466 local terms energy: -709.685896 where: bonds (distance) C4'-P energy: -112.290 bonds (distance) P-C4' energy: -142.110 flat angles C4'-P-C4' energy: -152.219 flat angles P-C4'-P energy: -99.885 tors. eta vs tors. theta energy: -203.182 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2360.083869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.628240 (E_RNA) where: Base-Base interactions energy: -1682.444 where: short stacking energy: -712.886 Base-Backbone interact. energy: 2.424 local terms energy: -693.608189 where: bonds (distance) C4'-P energy: -119.119 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -154.308 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -199.203 Dist. restrs. and SS energy: 13.544 (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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2397.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.470041 (E_RNA) where: Base-Base interactions energy: -1712.173 where: short stacking energy: -698.306 Base-Backbone interact. energy: -0.457 local terms energy: -690.840032 where: bonds (distance) C4'-P energy: -129.254 bonds (distance) P-C4' energy: -127.274 flat angles C4'-P-C4' energy: -145.687 flat angles P-C4'-P energy: -97.914 tors. eta vs tors. theta energy: -190.712 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2230.644217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.644217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.144210 (E_RNA) where: Base-Base interactions energy: -1597.582 where: short stacking energy: -693.671 Base-Backbone interact. energy: -2.925 local terms energy: -645.636737 where: bonds (distance) C4'-P energy: -115.021 bonds (distance) P-C4' energy: -118.993 flat angles C4'-P-C4' energy: -138.316 flat angles P-C4'-P energy: -77.536 tors. eta vs tors. theta energy: -195.771 Dist. restrs. and SS energy: 15.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2223.108969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.108969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.518060 (E_RNA) where: Base-Base interactions energy: -1655.283 where: short stacking energy: -636.216 Base-Backbone interact. energy: -0.980 local terms energy: -577.255054 where: bonds (distance) C4'-P energy: -94.736 bonds (distance) P-C4' energy: -105.643 flat angles C4'-P-C4' energy: -119.445 flat angles P-C4'-P energy: -79.499 tors. eta vs tors. theta energy: -177.932 Dist. restrs. and SS energy: 10.409 (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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2199.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.260706 (E_RNA) where: Base-Base interactions energy: -1604.844 where: short stacking energy: -674.627 Base-Backbone interact. energy: -2.177 local terms energy: -602.239120 where: bonds (distance) C4'-P energy: -111.601 bonds (distance) P-C4' energy: -91.168 flat angles C4'-P-C4' energy: -140.574 flat angles P-C4'-P energy: -73.991 tors. eta vs tors. theta energy: -184.906 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2096.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.901809 (E_RNA) where: Base-Base interactions energy: -1498.684 where: short stacking energy: -602.460 Base-Backbone interact. energy: 1.800 local terms energy: -609.017878 where: bonds (distance) C4'-P energy: -97.176 bonds (distance) P-C4' energy: -113.901 flat angles C4'-P-C4' energy: -137.855 flat angles P-C4'-P energy: -88.264 tors. eta vs tors. theta energy: -171.823 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1970.444268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.444268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.727721 (E_RNA) where: Base-Base interactions energy: -1432.501 where: short stacking energy: -594.932 Base-Backbone interact. energy: 4.789 local terms energy: -555.015437 where: bonds (distance) C4'-P energy: -100.024 bonds (distance) P-C4' energy: -103.099 flat angles C4'-P-C4' energy: -115.292 flat angles P-C4'-P energy: -76.664 tors. eta vs tors. theta energy: -159.937 Dist. restrs. and SS energy: 12.283 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1934.663949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.663949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.814935 (E_RNA) where: Base-Base interactions energy: -1411.883 where: short stacking energy: -559.768 Base-Backbone interact. energy: -0.112 local terms energy: -537.820327 where: bonds (distance) C4'-P energy: -96.989 bonds (distance) P-C4' energy: -84.573 flat angles C4'-P-C4' energy: -108.960 flat angles P-C4'-P energy: -86.478 tors. eta vs tors. theta energy: -160.820 Dist. restrs. and SS energy: 15.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1870.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.947973 (E_RNA) where: Base-Base interactions energy: -1339.693 where: short stacking energy: -543.970 Base-Backbone interact. energy: -1.840 local terms energy: -548.415275 where: bonds (distance) C4'-P energy: -106.298 bonds (distance) P-C4' energy: -94.382 flat angles C4'-P-C4' energy: -108.338 flat angles P-C4'-P energy: -75.039 tors. eta vs tors. theta energy: -164.359 Dist. restrs. and SS energy: 19.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2486.703785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.703785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.093290 (E_RNA) where: Base-Base interactions energy: -1802.904 where: short stacking energy: -745.386 Base-Backbone interact. energy: -2.701 local terms energy: -688.488331 where: bonds (distance) C4'-P energy: -125.950 bonds (distance) P-C4' energy: -123.140 flat angles C4'-P-C4' energy: -142.324 flat angles P-C4'-P energy: -90.077 tors. eta vs tors. theta energy: -206.997 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2430.176825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.176825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.460869 (E_RNA) where: Base-Base interactions energy: -1733.044 where: short stacking energy: -737.612 Base-Backbone interact. energy: -2.246 local terms energy: -700.171366 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -137.252 flat angles C4'-P-C4' energy: -151.848 flat angles P-C4'-P energy: -102.060 tors. eta vs tors. theta energy: -187.465 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2293.906117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.906117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.614371 (E_RNA) where: Base-Base interactions energy: -1632.567 where: short stacking energy: -693.318 Base-Backbone interact. energy: -1.590 local terms energy: -669.457201 where: bonds (distance) C4'-P energy: -124.651 bonds (distance) P-C4' energy: -122.100 flat angles C4'-P-C4' energy: -136.494 flat angles P-C4'-P energy: -97.203 tors. eta vs tors. theta energy: -189.011 Dist. restrs. and SS energy: 9.708 (S_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: 21 Temperature: 1.050000 Total energy: -2238.574283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.574283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.665792 (E_RNA) where: Base-Base interactions energy: -1618.149 where: short stacking energy: -674.263 Base-Backbone interact. energy: -3.608 local terms energy: -625.908628 where: bonds (distance) C4'-P energy: -95.192 bonds (distance) P-C4' energy: -114.747 flat angles C4'-P-C4' energy: -129.643 flat angles P-C4'-P energy: -94.055 tors. eta vs tors. theta energy: -192.271 Dist. restrs. and SS energy: 9.092 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2188.342474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.342474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.134460 (E_RNA) where: Base-Base interactions energy: -1568.505 where: short stacking energy: -654.629 Base-Backbone interact. energy: -2.980 local terms energy: -626.649951 where: bonds (distance) C4'-P energy: -120.773 bonds (distance) P-C4' energy: -108.838 flat angles C4'-P-C4' energy: -135.497 flat angles P-C4'-P energy: -88.941 tors. eta vs tors. theta energy: -172.601 Dist. restrs. and SS energy: 9.792 (S_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: 21 Temperature: 1.150000 Total energy: -2166.096593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.096593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.219119 (E_RNA) where: Base-Base interactions energy: -1559.503 where: short stacking energy: -650.001 Base-Backbone interact. energy: -1.527 local terms energy: -612.188742 where: bonds (distance) C4'-P energy: -96.179 bonds (distance) P-C4' energy: -111.994 flat angles C4'-P-C4' energy: -138.555 flat angles P-C4'-P energy: -86.528 tors. eta vs tors. theta energy: -178.932 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2083.449709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.449709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.974000 (E_RNA) where: Base-Base interactions energy: -1528.641 where: short stacking energy: -617.679 Base-Backbone interact. energy: -0.999 local terms energy: -560.333315 where: bonds (distance) C4'-P energy: -105.817 bonds (distance) P-C4' energy: -101.449 flat angles C4'-P-C4' energy: -119.309 flat angles P-C4'-P energy: -75.774 tors. eta vs tors. theta energy: -157.984 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -2026.968211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.968211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.857627 (E_RNA) where: Base-Base interactions energy: -1454.001 where: short stacking energy: -595.710 Base-Backbone interact. energy: -1.588 local terms energy: -580.269102 where: bonds (distance) C4'-P energy: -96.275 bonds (distance) P-C4' energy: -108.506 flat angles C4'-P-C4' energy: -122.362 flat angles P-C4'-P energy: -81.019 tors. eta vs tors. theta energy: -172.108 Dist. restrs. and SS energy: 8.889 (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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1992.976109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.976109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.414463 (E_RNA) where: Base-Base interactions energy: -1427.134 where: short stacking energy: -586.001 Base-Backbone interact. energy: 0.094 local terms energy: -584.373758 where: bonds (distance) C4'-P energy: -102.435 bonds (distance) P-C4' energy: -115.047 flat angles C4'-P-C4' energy: -124.056 flat angles P-C4'-P energy: -69.344 tors. eta vs tors. theta energy: -173.492 Dist. restrs. and SS energy: 18.438 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1867.783305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.783305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.376104 (E_RNA) where: Base-Base interactions energy: -1341.044 where: short stacking energy: -537.943 Base-Backbone interact. energy: -2.191 local terms energy: -540.141709 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -106.360 flat angles C4'-P-C4' energy: -124.264 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -147.005 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2512.745422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.745422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.255245 (E_RNA) where: Base-Base interactions energy: -1796.191 where: short stacking energy: -747.958 Base-Backbone interact. energy: 0.529 local terms energy: -720.593945 where: bonds (distance) C4'-P energy: -125.563 bonds (distance) P-C4' energy: -123.482 flat angles C4'-P-C4' energy: -146.472 flat angles P-C4'-P energy: -110.306 tors. eta vs tors. theta energy: -214.771 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2406.538254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.538254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.500021 (E_RNA) where: Base-Base interactions energy: -1728.912 where: short stacking energy: -720.123 Base-Backbone interact. energy: -1.796 local terms energy: -679.791951 where: bonds (distance) C4'-P energy: -123.857 bonds (distance) P-C4' energy: -117.841 flat angles C4'-P-C4' energy: -146.423 flat angles P-C4'-P energy: -91.312 tors. eta vs tors. theta energy: -200.359 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2317.087215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.087215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.612821 (E_RNA) where: Base-Base interactions energy: -1654.769 where: short stacking energy: -687.881 Base-Backbone interact. energy: -2.646 local terms energy: -669.198672 where: bonds (distance) C4'-P energy: -116.320 bonds (distance) P-C4' energy: -139.039 flat angles C4'-P-C4' energy: -145.930 flat angles P-C4'-P energy: -79.332 tors. eta vs tors. theta energy: -188.578 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2242.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.706528 (E_RNA) where: Base-Base interactions energy: -1586.587 where: short stacking energy: -654.610 Base-Backbone interact. energy: -2.518 local terms energy: -662.602118 where: bonds (distance) C4'-P energy: -122.988 bonds (distance) P-C4' energy: -124.386 flat angles C4'-P-C4' energy: -133.615 flat angles P-C4'-P energy: -93.440 tors. eta vs tors. theta energy: -188.173 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2164.243364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.325139 (E_RNA) where: Base-Base interactions energy: -1554.876 where: short stacking energy: -644.112 Base-Backbone interact. energy: -2.326 local terms energy: -619.122704 where: bonds (distance) C4'-P energy: -120.594 bonds (distance) P-C4' energy: -104.516 flat angles C4'-P-C4' energy: -131.828 flat angles P-C4'-P energy: -89.297 tors. eta vs tors. theta energy: -172.888 Dist. restrs. and SS energy: 12.082 (S_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: 22 Temperature: 1.150000 Total energy: -2190.546285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.546285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.687148 (E_RNA) where: Base-Base interactions energy: -1584.009 where: short stacking energy: -653.915 Base-Backbone interact. energy: 1.091 local terms energy: -613.768981 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -115.225 flat angles C4'-P-C4' energy: -120.502 flat angles P-C4'-P energy: -87.866 tors. eta vs tors. theta energy: -176.538 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2094.022737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.022737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.591238 (E_RNA) where: Base-Base interactions energy: -1494.923 where: short stacking energy: -607.359 Base-Backbone interact. energy: -0.226 local terms energy: -607.442253 where: bonds (distance) C4'-P energy: -107.172 bonds (distance) P-C4' energy: -111.191 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -81.858 tors. eta vs tors. theta energy: -169.215 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -2022.726110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.726110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.158316 (E_RNA) where: Base-Base interactions energy: -1466.150 where: short stacking energy: -593.077 Base-Backbone interact. energy: -3.114 local terms energy: -565.894150 where: bonds (distance) C4'-P energy: -93.326 bonds (distance) P-C4' energy: -105.100 flat angles C4'-P-C4' energy: -125.001 flat angles P-C4'-P energy: -81.127 tors. eta vs tors. theta energy: -161.340 Dist. restrs. and SS energy: 12.432 (S_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: 22 Temperature: 1.300000 Total energy: -2010.254014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.254014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.389541 (E_RNA) where: Base-Base interactions energy: -1465.582 where: short stacking energy: -581.416 Base-Backbone interact. energy: -2.676 local terms energy: -551.131344 where: bonds (distance) C4'-P energy: -88.872 bonds (distance) P-C4' energy: -106.944 flat angles C4'-P-C4' energy: -114.965 flat angles P-C4'-P energy: -80.864 tors. eta vs tors. theta energy: -159.487 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1860.636042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.636042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.467002 (E_RNA) where: Base-Base interactions energy: -1331.807 where: short stacking energy: -532.887 Base-Backbone interact. energy: 0.528 local terms energy: -550.188480 where: bonds (distance) C4'-P energy: -100.426 bonds (distance) P-C4' energy: -100.209 flat angles C4'-P-C4' energy: -115.460 flat angles P-C4'-P energy: -85.105 tors. eta vs tors. theta energy: -148.988 Dist. restrs. and SS energy: 20.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2547.700508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.700508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.469517 (E_RNA) where: Base-Base interactions energy: -1823.813 where: short stacking energy: -786.549 Base-Backbone interact. energy: -1.309 local terms energy: -727.346961 where: bonds (distance) C4'-P energy: -117.282 bonds (distance) P-C4' energy: -137.948 flat angles C4'-P-C4' energy: -157.270 flat angles P-C4'-P energy: -105.136 tors. eta vs tors. theta energy: -209.711 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2421.791675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.791675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.912693 (E_RNA) where: Base-Base interactions energy: -1737.972 where: short stacking energy: -718.435 Base-Backbone interact. energy: -0.809 local terms energy: -685.131976 where: bonds (distance) C4'-P energy: -120.726 bonds (distance) P-C4' energy: -148.662 flat angles C4'-P-C4' energy: -131.252 flat angles P-C4'-P energy: -88.651 tors. eta vs tors. theta energy: -195.840 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: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2306.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.514352 (E_RNA) where: Base-Base interactions energy: -1664.017 where: short stacking energy: -695.861 Base-Backbone interact. energy: 0.359 local terms energy: -646.856096 where: bonds (distance) C4'-P energy: -106.225 bonds (distance) P-C4' energy: -119.182 flat angles C4'-P-C4' energy: -146.598 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -182.694 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2237.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.554186 (E_RNA) where: Base-Base interactions energy: -1588.523 where: short stacking energy: -661.510 Base-Backbone interact. energy: -0.477 local terms energy: -661.553917 where: bonds (distance) C4'-P energy: -129.707 bonds (distance) P-C4' energy: -118.517 flat angles C4'-P-C4' energy: -135.868 flat angles P-C4'-P energy: -89.671 tors. eta vs tors. theta energy: -187.791 Dist. restrs. and SS energy: 13.001 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2183.515233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.515233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.678257 (E_RNA) where: Base-Base interactions energy: -1540.161 where: short stacking energy: -640.058 Base-Backbone interact. energy: -3.812 local terms energy: -655.705066 where: bonds (distance) C4'-P energy: -131.620 bonds (distance) P-C4' energy: -105.848 flat angles C4'-P-C4' energy: -148.543 flat angles P-C4'-P energy: -84.431 tors. eta vs tors. theta energy: -185.263 Dist. restrs. and SS energy: 16.163 (S_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: 23 Temperature: 1.150000 Total energy: -2191.314329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.314329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.273653 (E_RNA) where: Base-Base interactions energy: -1568.651 where: short stacking energy: -651.822 Base-Backbone interact. energy: -1.749 local terms energy: -627.873462 where: bonds (distance) C4'-P energy: -94.287 bonds (distance) P-C4' energy: -120.928 flat angles C4'-P-C4' energy: -147.790 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -176.575 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2156.965211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.965211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.579591 (E_RNA) where: Base-Base interactions energy: -1544.042 where: short stacking energy: -622.343 Base-Backbone interact. energy: -3.547 local terms energy: -612.990561 where: bonds (distance) C4'-P energy: -117.357 bonds (distance) P-C4' energy: -99.419 flat angles C4'-P-C4' energy: -126.958 flat angles P-C4'-P energy: -92.281 tors. eta vs tors. theta energy: -176.975 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2033.956873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.956873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.270375 (E_RNA) where: Base-Base interactions energy: -1461.691 where: short stacking energy: -583.933 Base-Backbone interact. energy: -3.066 local terms energy: -584.512977 where: bonds (distance) C4'-P energy: -110.309 bonds (distance) P-C4' energy: -104.899 flat angles C4'-P-C4' energy: -127.825 flat angles P-C4'-P energy: -77.761 tors. eta vs tors. theta energy: -163.719 Dist. restrs. and SS energy: 15.314 (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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -2012.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.564079 (E_RNA) where: Base-Base interactions energy: -1453.292 where: short stacking energy: -586.800 Base-Backbone interact. energy: -1.956 local terms energy: -567.315872 where: bonds (distance) C4'-P energy: -100.193 bonds (distance) P-C4' energy: -100.763 flat angles C4'-P-C4' energy: -121.899 flat angles P-C4'-P energy: -73.144 tors. eta vs tors. theta energy: -171.316 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1837.976299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.976299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.106401 (E_RNA) where: Base-Base interactions energy: -1329.135 where: short stacking energy: -546.512 Base-Backbone interact. energy: -0.377 local terms energy: -529.595230 where: bonds (distance) C4'-P energy: -94.344 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -129.601 flat angles P-C4'-P energy: -66.155 tors. eta vs tors. theta energy: -157.584 Dist. restrs. and SS energy: 21.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2525.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.302455 (E_RNA) where: Base-Base interactions energy: -1813.801 where: short stacking energy: -771.860 Base-Backbone interact. energy: -4.045 local terms energy: -711.456474 where: bonds (distance) C4'-P energy: -136.613 bonds (distance) P-C4' energy: -111.819 flat angles C4'-P-C4' energy: -150.275 flat angles P-C4'-P energy: -101.429 tors. eta vs tors. theta energy: -211.321 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2414.554369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.554369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.668791 (E_RNA) where: Base-Base interactions energy: -1729.368 where: short stacking energy: -707.650 Base-Backbone interact. energy: -2.504 local terms energy: -686.796763 where: bonds (distance) C4'-P energy: -133.307 bonds (distance) P-C4' energy: -121.767 flat angles C4'-P-C4' energy: -134.740 flat angles P-C4'-P energy: -103.580 tors. eta vs tors. theta energy: -193.403 Dist. restrs. and SS energy: 4.114 (S_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: 24 Temperature: 1.000000 Total energy: -2318.017361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.017361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.397181 (E_RNA) where: Base-Base interactions energy: -1667.893 where: short stacking energy: -684.221 Base-Backbone interact. energy: 2.210 local terms energy: -658.714011 where: bonds (distance) C4'-P energy: -104.176 bonds (distance) P-C4' energy: -119.981 flat angles C4'-P-C4' energy: -129.476 flat angles P-C4'-P energy: -116.328 tors. eta vs tors. theta energy: -188.752 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2278.538610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.538610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.264646 (E_RNA) where: Base-Base interactions energy: -1615.268 where: short stacking energy: -676.506 Base-Backbone interact. energy: -0.186 local terms energy: -677.810680 where: bonds (distance) C4'-P energy: -117.586 bonds (distance) P-C4' energy: -125.517 flat angles C4'-P-C4' energy: -137.657 flat angles P-C4'-P energy: -104.735 tors. eta vs tors. theta energy: -192.316 Dist. restrs. and SS energy: 14.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2217.376218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.376218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.612485 (E_RNA) where: Base-Base interactions energy: -1576.685 where: short stacking energy: -658.786 Base-Backbone interact. energy: -1.928 local terms energy: -650.999794 where: bonds (distance) C4'-P energy: -127.803 bonds (distance) P-C4' energy: -115.113 flat angles C4'-P-C4' energy: -139.829 flat angles P-C4'-P energy: -84.344 tors. eta vs tors. theta energy: -183.911 Dist. restrs. and SS energy: 12.236 (S_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: 24 Temperature: 1.150000 Total energy: -2208.374150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.374150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.921137 (E_RNA) where: Base-Base interactions energy: -1586.190 where: short stacking energy: -664.735 Base-Backbone interact. energy: -2.575 local terms energy: -625.156623 where: bonds (distance) C4'-P energy: -106.843 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -141.561 flat angles P-C4'-P energy: -81.385 tors. eta vs tors. theta energy: -194.156 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2141.747381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.037428 (E_RNA) where: Base-Base interactions energy: -1536.536 where: short stacking energy: -616.116 Base-Backbone interact. energy: -3.171 local terms energy: -607.330981 where: bonds (distance) C4'-P energy: -107.887 bonds (distance) P-C4' energy: -106.291 flat angles C4'-P-C4' energy: -136.766 flat angles P-C4'-P energy: -79.080 tors. eta vs tors. theta energy: -177.307 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2017.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.184614 (E_RNA) where: Base-Base interactions energy: -1481.651 where: short stacking energy: -597.254 Base-Backbone interact. energy: 1.338 local terms energy: -548.872439 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -105.891 flat angles C4'-P-C4' energy: -123.132 flat angles P-C4'-P energy: -79.925 tors. eta vs tors. theta energy: -156.021 Dist. restrs. and SS energy: 11.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -2044.398316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.398316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.537004 (E_RNA) where: Base-Base interactions energy: -1498.199 where: short stacking energy: -604.076 Base-Backbone interact. energy: -1.754 local terms energy: -557.583990 where: bonds (distance) C4'-P energy: -88.854 bonds (distance) P-C4' energy: -94.776 flat angles C4'-P-C4' energy: -129.592 flat angles P-C4'-P energy: -79.709 tors. eta vs tors. theta energy: -164.653 Dist. restrs. and SS energy: 13.139 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1820.521728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.521728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.902532 (E_RNA) where: Base-Base interactions energy: -1341.177 where: short stacking energy: -521.087 Base-Backbone interact. energy: -3.476 local terms energy: -501.248956 where: bonds (distance) C4'-P energy: -97.991 bonds (distance) P-C4' energy: -95.773 flat angles C4'-P-C4' energy: -108.093 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -144.593 Dist. restrs. and SS energy: 25.381 (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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2550.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.566985 (E_RNA) where: Base-Base interactions energy: -1825.198 where: short stacking energy: -766.394 Base-Backbone interact. energy: -1.611 local terms energy: -725.757753 where: bonds (distance) C4'-P energy: -139.520 bonds (distance) P-C4' energy: -125.091 flat angles C4'-P-C4' energy: -152.758 flat angles P-C4'-P energy: -87.513 tors. eta vs tors. theta energy: -220.876 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2447.078479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.078479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.736627 (E_RNA) where: Base-Base interactions energy: -1729.037 where: short stacking energy: -722.529 Base-Backbone interact. energy: -0.877 local terms energy: -719.822138 where: bonds (distance) C4'-P energy: -130.179 bonds (distance) P-C4' energy: -134.338 flat angles C4'-P-C4' energy: -141.324 flat angles P-C4'-P energy: -103.138 tors. eta vs tors. theta energy: -210.842 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2355.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.395276 (E_RNA) where: Base-Base interactions energy: -1705.516 where: short stacking energy: -700.739 Base-Backbone interact. energy: -5.758 local terms energy: -650.121523 where: bonds (distance) C4'-P energy: -110.065 bonds (distance) P-C4' energy: -120.334 flat angles C4'-P-C4' energy: -136.911 flat angles P-C4'-P energy: -91.909 tors. eta vs tors. theta energy: -190.903 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2301.021174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.021174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.512319 (E_RNA) where: Base-Base interactions energy: -1655.219 where: short stacking energy: -663.372 Base-Backbone interact. energy: -2.886 local terms energy: -652.407326 where: bonds (distance) C4'-P energy: -118.636 bonds (distance) P-C4' energy: -116.032 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -185.551 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2243.447964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.447964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.606211 (E_RNA) where: Base-Base interactions energy: -1614.419 where: short stacking energy: -659.821 Base-Backbone interact. energy: -3.469 local terms energy: -631.718280 where: bonds (distance) C4'-P energy: -106.382 bonds (distance) P-C4' energy: -109.254 flat angles C4'-P-C4' energy: -131.229 flat angles P-C4'-P energy: -93.175 tors. eta vs tors. theta energy: -191.679 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2185.159749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.159749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.176463 (E_RNA) where: Base-Base interactions energy: -1581.282 where: short stacking energy: -651.998 Base-Backbone interact. energy: -0.838 local terms energy: -611.055746 where: bonds (distance) C4'-P energy: -114.977 bonds (distance) P-C4' energy: -104.139 flat angles C4'-P-C4' energy: -129.092 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -187.272 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2141.709077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.709077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.479863 (E_RNA) where: Base-Base interactions energy: -1561.330 where: short stacking energy: -663.458 Base-Backbone interact. energy: -0.405 local terms energy: -586.744738 where: bonds (distance) C4'-P energy: -113.931 bonds (distance) P-C4' energy: -87.942 flat angles C4'-P-C4' energy: -135.183 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -175.902 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2022.438525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.438525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.370573 (E_RNA) where: Base-Base interactions energy: -1450.580 where: short stacking energy: -573.515 Base-Backbone interact. energy: 1.731 local terms energy: -585.521205 where: bonds (distance) C4'-P energy: -87.782 bonds (distance) P-C4' energy: -122.024 flat angles C4'-P-C4' energy: -127.628 flat angles P-C4'-P energy: -88.191 tors. eta vs tors. theta energy: -159.897 Dist. restrs. and SS energy: 11.932 (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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -2045.137216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.137216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.887310 (E_RNA) where: Base-Base interactions energy: -1483.996 where: short stacking energy: -611.569 Base-Backbone interact. energy: -0.381 local terms energy: -570.510410 where: bonds (distance) C4'-P energy: -98.285 bonds (distance) P-C4' energy: -102.930 flat angles C4'-P-C4' energy: -115.529 flat angles P-C4'-P energy: -76.914 tors. eta vs tors. theta energy: -176.852 Dist. restrs. and SS energy: 9.750 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1847.290779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.290779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.082278 (E_RNA) where: Base-Base interactions energy: -1366.688 where: short stacking energy: -561.847 Base-Backbone interact. energy: -0.442 local terms energy: -498.952948 where: bonds (distance) C4'-P energy: -85.604 bonds (distance) P-C4' energy: -92.558 flat angles C4'-P-C4' energy: -115.186 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -151.447 Dist. restrs. and SS energy: 18.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2549.077716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.077716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.665892 (E_RNA) where: Base-Base interactions energy: -1809.390 where: short stacking energy: -752.060 Base-Backbone interact. energy: 0.041 local terms energy: -743.316750 where: bonds (distance) C4'-P energy: -135.140 bonds (distance) P-C4' energy: -131.267 flat angles C4'-P-C4' energy: -153.387 flat angles P-C4'-P energy: -111.824 tors. eta vs tors. theta energy: -211.698 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2451.831103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.961623 (E_RNA) where: Base-Base interactions energy: -1728.806 where: short stacking energy: -709.021 Base-Backbone interact. energy: -0.968 local terms energy: -725.188502 where: bonds (distance) C4'-P energy: -130.529 bonds (distance) P-C4' energy: -126.657 flat angles C4'-P-C4' energy: -147.792 flat angles P-C4'-P energy: -110.962 tors. eta vs tors. theta energy: -209.248 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2321.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.174045 (E_RNA) where: Base-Base interactions energy: -1665.945 where: short stacking energy: -679.215 Base-Backbone interact. energy: -0.877 local terms energy: -659.352420 where: bonds (distance) C4'-P energy: -125.767 bonds (distance) P-C4' energy: -112.296 flat angles C4'-P-C4' energy: -142.037 flat angles P-C4'-P energy: -92.348 tors. eta vs tors. theta energy: -186.905 Dist. restrs. and SS energy: 4.604 (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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2251.349583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.349583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.078168 (E_RNA) where: Base-Base interactions energy: -1604.821 where: short stacking energy: -635.089 Base-Backbone interact. energy: -2.643 local terms energy: -652.613606 where: bonds (distance) C4'-P energy: -128.655 bonds (distance) P-C4' energy: -116.507 flat angles C4'-P-C4' energy: -142.732 flat angles P-C4'-P energy: -88.683 tors. eta vs tors. theta energy: -176.037 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2250.319258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.319258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.830818 (E_RNA) where: Base-Base interactions energy: -1598.433 where: short stacking energy: -646.187 Base-Backbone interact. energy: -3.064 local terms energy: -658.333475 where: bonds (distance) C4'-P energy: -130.650 bonds (distance) P-C4' energy: -122.718 flat angles C4'-P-C4' energy: -141.419 flat angles P-C4'-P energy: -85.285 tors. eta vs tors. theta energy: -178.262 Dist. restrs. and SS energy: 9.512 (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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2218.650205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.650205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.743520 (E_RNA) where: Base-Base interactions energy: -1593.718 where: short stacking energy: -668.249 Base-Backbone interact. energy: -3.448 local terms energy: -626.577039 where: bonds (distance) C4'-P energy: -93.466 bonds (distance) P-C4' energy: -113.713 flat angles C4'-P-C4' energy: -136.018 flat angles P-C4'-P energy: -84.131 tors. eta vs tors. theta energy: -199.249 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2136.495661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.495661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.450515 (E_RNA) where: Base-Base interactions energy: -1542.329 where: short stacking energy: -615.689 Base-Backbone interact. energy: -0.236 local terms energy: -599.886293 where: bonds (distance) C4'-P energy: -114.878 bonds (distance) P-C4' energy: -104.345 flat angles C4'-P-C4' energy: -123.801 flat angles P-C4'-P energy: -79.429 tors. eta vs tors. theta energy: -177.433 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2122.482153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.482153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.193021 (E_RNA) where: Base-Base interactions energy: -1554.006 where: short stacking energy: -649.269 Base-Backbone interact. energy: 6.788 local terms energy: -582.975144 where: bonds (distance) C4'-P energy: -99.306 bonds (distance) P-C4' energy: -109.509 flat angles C4'-P-C4' energy: -130.107 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -185.438 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -2030.518166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.518166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.699234 (E_RNA) where: Base-Base interactions energy: -1470.897 where: short stacking energy: -583.955 Base-Backbone interact. energy: -1.197 local terms energy: -566.605316 where: bonds (distance) C4'-P energy: -87.761 bonds (distance) P-C4' energy: -109.038 flat angles C4'-P-C4' energy: -136.589 flat angles P-C4'-P energy: -63.615 tors. eta vs tors. theta energy: -169.603 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1867.232154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.232154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.217786 (E_RNA) where: Base-Base interactions energy: -1372.345 where: short stacking energy: -556.927 Base-Backbone interact. energy: 4.533 local terms energy: -514.406034 where: bonds (distance) C4'-P energy: -90.884 bonds (distance) P-C4' energy: -90.611 flat angles C4'-P-C4' energy: -110.343 flat angles P-C4'-P energy: -82.305 tors. eta vs tors. theta energy: -140.263 Dist. restrs. and SS energy: 14.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2539.499876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.499876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.768354 (E_RNA) where: Base-Base interactions energy: -1806.167 where: short stacking energy: -758.549 Base-Backbone interact. energy: 1.979 local terms energy: -738.581145 where: bonds (distance) C4'-P energy: -122.495 bonds (distance) P-C4' energy: -129.507 flat angles C4'-P-C4' energy: -167.483 flat angles P-C4'-P energy: -102.027 tors. eta vs tors. theta energy: -217.069 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2458.558192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.558192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.536153 (E_RNA) where: Base-Base interactions energy: -1757.770 where: short stacking energy: -727.325 Base-Backbone interact. energy: -1.764 local terms energy: -703.002622 where: bonds (distance) C4'-P energy: -139.554 bonds (distance) P-C4' energy: -129.743 flat angles C4'-P-C4' energy: -144.599 flat angles P-C4'-P energy: -79.789 tors. eta vs tors. theta energy: -209.319 Dist. restrs. and SS energy: 3.978 (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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2346.887936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.887936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.674032 (E_RNA) where: Base-Base interactions energy: -1681.280 where: short stacking energy: -710.194 Base-Backbone interact. energy: -1.151 local terms energy: -673.243000 where: bonds (distance) C4'-P energy: -124.753 bonds (distance) P-C4' energy: -122.998 flat angles C4'-P-C4' energy: -138.044 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -190.742 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2246.189137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.189137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.690813 (E_RNA) where: Base-Base interactions energy: -1594.629 where: short stacking energy: -665.767 Base-Backbone interact. energy: -4.614 local terms energy: -657.447386 where: bonds (distance) C4'-P energy: -114.427 bonds (distance) P-C4' energy: -120.578 flat angles C4'-P-C4' energy: -144.339 flat angles P-C4'-P energy: -93.045 tors. eta vs tors. theta energy: -185.058 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2222.766953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.936555 (E_RNA) where: Base-Base interactions energy: -1601.202 where: short stacking energy: -662.159 Base-Backbone interact. energy: 0.232 local terms energy: -633.966695 where: bonds (distance) C4'-P energy: -110.302 bonds (distance) P-C4' energy: -117.055 flat angles C4'-P-C4' energy: -131.944 flat angles P-C4'-P energy: -75.399 tors. eta vs tors. theta energy: -199.268 Dist. restrs. and SS energy: 12.170 (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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2195.820732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.820732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.599343 (E_RNA) where: Base-Base interactions energy: -1609.009 where: short stacking energy: -627.677 Base-Backbone interact. energy: -2.375 local terms energy: -588.215205 where: bonds (distance) C4'-P energy: -95.092 bonds (distance) P-C4' energy: -103.275 flat angles C4'-P-C4' energy: -130.561 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -178.838 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2112.683213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.683213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.375570 (E_RNA) where: Base-Base interactions energy: -1508.215 where: short stacking energy: -617.619 Base-Backbone interact. energy: -0.092 local terms energy: -608.068194 where: bonds (distance) C4'-P energy: -99.099 bonds (distance) P-C4' energy: -136.080 flat angles C4'-P-C4' energy: -120.665 flat angles P-C4'-P energy: -84.245 tors. eta vs tors. theta energy: -167.978 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2168.755658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.755658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.954801 (E_RNA) where: Base-Base interactions energy: -1562.177 where: short stacking energy: -638.127 Base-Backbone interact. energy: -2.411 local terms energy: -609.367053 where: bonds (distance) C4'-P energy: -121.198 bonds (distance) P-C4' energy: -106.920 flat angles C4'-P-C4' energy: -126.225 flat angles P-C4'-P energy: -83.302 tors. eta vs tors. theta energy: -171.722 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -2007.669179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.669179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.538663 (E_RNA) where: Base-Base interactions energy: -1439.296 where: short stacking energy: -572.938 Base-Backbone interact. energy: -1.445 local terms energy: -579.797774 where: bonds (distance) C4'-P energy: -89.603 bonds (distance) P-C4' energy: -103.456 flat angles C4'-P-C4' energy: -136.224 flat angles P-C4'-P energy: -87.595 tors. eta vs tors. theta energy: -162.920 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1866.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.260888 (E_RNA) where: Base-Base interactions energy: -1357.847 where: short stacking energy: -546.880 Base-Backbone interact. energy: 0.497 local terms energy: -530.910820 where: bonds (distance) C4'-P energy: -108.805 bonds (distance) P-C4' energy: -104.208 flat angles C4'-P-C4' energy: -107.855 flat angles P-C4'-P energy: -69.325 tors. eta vs tors. theta energy: -140.718 Dist. restrs. and SS energy: 22.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2528.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.254323 (E_RNA) where: Base-Base interactions energy: -1806.906 where: short stacking energy: -761.454 Base-Backbone interact. energy: -0.408 local terms energy: -724.940826 where: bonds (distance) C4'-P energy: -120.562 bonds (distance) P-C4' energy: -126.181 flat angles C4'-P-C4' energy: -153.198 flat angles P-C4'-P energy: -104.283 tors. eta vs tors. theta energy: -220.717 Dist. restrs. and SS energy: 3.663 (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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2460.469978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.469978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.301066 (E_RNA) where: Base-Base interactions energy: -1737.503 where: short stacking energy: -729.114 Base-Backbone interact. energy: -1.506 local terms energy: -724.292076 where: bonds (distance) C4'-P energy: -136.864 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -153.854 flat angles P-C4'-P energy: -98.056 tors. eta vs tors. theta energy: -197.286 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2349.739169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.739169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.060948 (E_RNA) where: Base-Base interactions energy: -1696.038 where: short stacking energy: -693.259 Base-Backbone interact. energy: -2.042 local terms energy: -659.980826 where: bonds (distance) C4'-P energy: -120.237 bonds (distance) P-C4' energy: -118.534 flat angles C4'-P-C4' energy: -141.230 flat angles P-C4'-P energy: -89.658 tors. eta vs tors. theta energy: -190.322 Dist. restrs. and SS energy: 8.322 (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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2260.849799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.849799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.294076 (E_RNA) where: Base-Base interactions energy: -1620.426 where: short stacking energy: -668.180 Base-Backbone interact. energy: -3.403 local terms energy: -647.464962 where: bonds (distance) C4'-P energy: -112.143 bonds (distance) P-C4' energy: -121.672 flat angles C4'-P-C4' energy: -137.812 flat angles P-C4'-P energy: -90.592 tors. eta vs tors. theta energy: -185.246 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2262.537084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.537084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.448701 (E_RNA) where: Base-Base interactions energy: -1631.479 where: short stacking energy: -688.224 Base-Backbone interact. energy: -2.086 local terms energy: -634.883782 where: bonds (distance) C4'-P energy: -107.223 bonds (distance) P-C4' energy: -123.345 flat angles C4'-P-C4' energy: -124.822 flat angles P-C4'-P energy: -81.702 tors. eta vs tors. theta energy: -197.792 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2217.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.312327 (E_RNA) where: Base-Base interactions energy: -1557.891 where: short stacking energy: -644.995 Base-Backbone interact. energy: 5.119 local terms energy: -675.540548 where: bonds (distance) C4'-P energy: -129.306 bonds (distance) P-C4' energy: -123.381 flat angles C4'-P-C4' energy: -135.878 flat angles P-C4'-P energy: -91.315 tors. eta vs tors. theta energy: -195.661 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2164.250712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.250712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.877264 (E_RNA) where: Base-Base interactions energy: -1556.432 where: short stacking energy: -638.791 Base-Backbone interact. energy: 2.074 local terms energy: -618.519474 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -111.831 flat angles C4'-P-C4' energy: -126.665 flat angles P-C4'-P energy: -79.262 tors. eta vs tors. theta energy: -184.225 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2088.448584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.448584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.987628 (E_RNA) where: Base-Base interactions energy: -1522.851 where: short stacking energy: -600.244 Base-Backbone interact. energy: -3.599 local terms energy: -567.537240 where: bonds (distance) C4'-P energy: -101.081 bonds (distance) P-C4' energy: -104.310 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -61.557 tors. eta vs tors. theta energy: -169.424 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -2034.440570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.440570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.523744 (E_RNA) where: Base-Base interactions energy: -1501.521 where: short stacking energy: -605.544 Base-Backbone interact. energy: 1.490 local terms energy: -545.493131 where: bonds (distance) C4'-P energy: -97.033 bonds (distance) P-C4' energy: -93.770 flat angles C4'-P-C4' energy: -110.014 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -178.213 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1835.763000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.331729 (E_RNA) where: Base-Base interactions energy: -1316.601 where: short stacking energy: -557.336 Base-Backbone interact. energy: 0.153 local terms energy: -550.884398 where: bonds (distance) C4'-P energy: -99.766 bonds (distance) P-C4' energy: -102.178 flat angles C4'-P-C4' energy: -123.093 flat angles P-C4'-P energy: -85.923 tors. eta vs tors. theta energy: -139.924 Dist. restrs. and SS energy: 31.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2562.304625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.304625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.444238 (E_RNA) where: Base-Base interactions energy: -1832.201 where: short stacking energy: -764.036 Base-Backbone interact. energy: -1.123 local terms energy: -733.120336 where: bonds (distance) C4'-P energy: -119.281 bonds (distance) P-C4' energy: -148.130 flat angles C4'-P-C4' energy: -147.673 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -221.489 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2440.706295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.706295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.941954 (E_RNA) where: Base-Base interactions energy: -1747.023 where: short stacking energy: -719.883 Base-Backbone interact. energy: -3.097 local terms energy: -692.821726 where: bonds (distance) C4'-P energy: -119.886 bonds (distance) P-C4' energy: -131.248 flat angles C4'-P-C4' energy: -147.597 flat angles P-C4'-P energy: -95.738 tors. eta vs tors. theta energy: -198.352 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: 29 Temperature: 1.000000 Total energy: -2352.094999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.094999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.999248 (E_RNA) where: Base-Base interactions energy: -1661.547 where: short stacking energy: -672.089 Base-Backbone interact. energy: -2.300 local terms energy: -693.152177 where: bonds (distance) C4'-P energy: -129.464 bonds (distance) P-C4' energy: -128.061 flat angles C4'-P-C4' energy: -153.333 flat angles P-C4'-P energy: -93.949 tors. eta vs tors. theta energy: -188.345 Dist. restrs. and SS energy: 4.904 (S_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: -2280.383958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.383958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.896020 (E_RNA) where: Base-Base interactions energy: -1628.807 where: short stacking energy: -651.704 Base-Backbone interact. energy: -4.133 local terms energy: -654.955939 where: bonds (distance) C4'-P energy: -109.453 bonds (distance) P-C4' energy: -113.128 flat angles C4'-P-C4' energy: -149.065 flat angles P-C4'-P energy: -98.209 tors. eta vs tors. theta energy: -185.101 Dist. restrs. and SS energy: 7.512 (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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2250.157556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.157556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.894523 (E_RNA) where: Base-Base interactions energy: -1601.663 where: short stacking energy: -667.814 Base-Backbone interact. energy: -2.186 local terms energy: -651.045896 where: bonds (distance) C4'-P energy: -115.459 bonds (distance) P-C4' energy: -125.474 flat angles C4'-P-C4' energy: -128.954 flat angles P-C4'-P energy: -88.080 tors. eta vs tors. theta energy: -193.079 Dist. restrs. and SS energy: 4.737 (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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2229.394569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.394569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.510045 (E_RNA) where: Base-Base interactions energy: -1615.046 where: short stacking energy: -632.596 Base-Backbone interact. energy: 2.206 local terms energy: -622.669595 where: bonds (distance) C4'-P energy: -109.556 bonds (distance) P-C4' energy: -112.777 flat angles C4'-P-C4' energy: -139.427 flat angles P-C4'-P energy: -82.893 tors. eta vs tors. theta energy: -178.016 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2137.476223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.476223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.437014 (E_RNA) where: Base-Base interactions energy: -1531.407 where: short stacking energy: -625.074 Base-Backbone interact. energy: 3.204 local terms energy: -621.234466 where: bonds (distance) C4'-P energy: -106.815 bonds (distance) P-C4' energy: -114.318 flat angles C4'-P-C4' energy: -129.095 flat angles P-C4'-P energy: -92.759 tors. eta vs tors. theta energy: -178.248 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2098.105798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.105798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.671189 (E_RNA) where: Base-Base interactions energy: -1537.558 where: short stacking energy: -631.394 Base-Backbone interact. energy: 2.701 local terms energy: -571.814326 where: bonds (distance) C4'-P energy: -109.043 bonds (distance) P-C4' energy: -94.309 flat angles C4'-P-C4' energy: -124.555 flat angles P-C4'-P energy: -76.238 tors. eta vs tors. theta energy: -167.668 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -2069.641158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.641158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.447247 (E_RNA) where: Base-Base interactions energy: -1516.076 where: short stacking energy: -635.946 Base-Backbone interact. energy: 1.860 local terms energy: -563.231005 where: bonds (distance) C4'-P energy: -89.128 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -131.244 flat angles P-C4'-P energy: -81.734 tors. eta vs tors. theta energy: -184.057 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1843.378160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.378160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.771019 (E_RNA) where: Base-Base interactions energy: -1368.482 where: short stacking energy: -545.955 Base-Backbone interact. energy: 1.624 local terms energy: -487.912546 where: bonds (distance) C4'-P energy: -89.679 bonds (distance) P-C4' energy: -91.065 flat angles C4'-P-C4' energy: -105.300 flat angles P-C4'-P energy: -58.565 tors. eta vs tors. theta energy: -143.304 Dist. restrs. and SS energy: 11.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2578.024381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.024381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.255401 (E_RNA) where: Base-Base interactions energy: -1838.685 where: short stacking energy: -784.569 Base-Backbone interact. energy: -2.358 local terms energy: -740.212504 where: bonds (distance) C4'-P energy: -129.489 bonds (distance) P-C4' energy: -139.341 flat angles C4'-P-C4' energy: -151.663 flat angles P-C4'-P energy: -98.635 tors. eta vs tors. theta energy: -221.084 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2430.278019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.278019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.256929 (E_RNA) where: Base-Base interactions energy: -1739.056 where: short stacking energy: -710.415 Base-Backbone interact. energy: -1.681 local terms energy: -694.519859 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -137.755 flat angles C4'-P-C4' energy: -151.011 flat angles P-C4'-P energy: -100.482 tors. eta vs tors. theta energy: -196.832 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2341.711134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.711134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.084280 (E_RNA) where: Base-Base interactions energy: -1684.838 where: short stacking energy: -688.282 Base-Backbone interact. energy: -4.313 local terms energy: -659.933881 where: bonds (distance) C4'-P energy: -105.430 bonds (distance) P-C4' energy: -128.345 flat angles C4'-P-C4' energy: -144.422 flat angles P-C4'-P energy: -94.526 tors. eta vs tors. theta energy: -187.211 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2287.341318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.341318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.975647 (E_RNA) where: Base-Base interactions energy: -1645.034 where: short stacking energy: -675.514 Base-Backbone interact. energy: -1.216 local terms energy: -645.725973 where: bonds (distance) C4'-P energy: -113.497 bonds (distance) P-C4' energy: -107.763 flat angles C4'-P-C4' energy: -145.841 flat angles P-C4'-P energy: -89.652 tors. eta vs tors. theta energy: -188.973 Dist. restrs. and SS energy: 4.634 (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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2277.728303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.728303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.427783 (E_RNA) where: Base-Base interactions energy: -1647.427 where: short stacking energy: -644.514 Base-Backbone interact. energy: -3.060 local terms energy: -631.941043 where: bonds (distance) C4'-P energy: -105.097 bonds (distance) P-C4' energy: -120.632 flat angles C4'-P-C4' energy: -136.940 flat angles P-C4'-P energy: -87.012 tors. eta vs tors. theta energy: -182.261 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2197.254062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.254062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.690416 (E_RNA) where: Base-Base interactions energy: -1582.953 where: short stacking energy: -627.827 Base-Backbone interact. energy: -3.661 local terms energy: -618.076099 where: bonds (distance) C4'-P energy: -106.520 bonds (distance) P-C4' energy: -106.074 flat angles C4'-P-C4' energy: -130.964 flat angles P-C4'-P energy: -92.516 tors. eta vs tors. theta energy: -182.002 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2137.384638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.384638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.139408 (E_RNA) where: Base-Base interactions energy: -1551.629 where: short stacking energy: -622.835 Base-Backbone interact. energy: 4.954 local terms energy: -605.464002 where: bonds (distance) C4'-P energy: -101.868 bonds (distance) P-C4' energy: -113.506 flat angles C4'-P-C4' energy: -125.916 flat angles P-C4'-P energy: -84.588 tors. eta vs tors. theta energy: -179.587 Dist. restrs. and SS energy: 14.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2052.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.611551 (E_RNA) where: Base-Base interactions energy: -1469.639 where: short stacking energy: -580.649 Base-Backbone interact. energy: 0.102 local terms energy: -590.074265 where: bonds (distance) C4'-P energy: -115.390 bonds (distance) P-C4' energy: -109.151 flat angles C4'-P-C4' energy: -137.336 flat angles P-C4'-P energy: -81.356 tors. eta vs tors. theta energy: -146.842 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -2092.301449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.301449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.168068 (E_RNA) where: Base-Base interactions energy: -1515.380 where: short stacking energy: -617.134 Base-Backbone interact. energy: -1.901 local terms energy: -582.887262 where: bonds (distance) C4'-P energy: -105.927 bonds (distance) P-C4' energy: -91.672 flat angles C4'-P-C4' energy: -122.878 flat angles P-C4'-P energy: -83.735 tors. eta vs tors. theta energy: -178.674 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1901.747708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.747708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.745647 (E_RNA) where: Base-Base interactions energy: -1409.101 where: short stacking energy: -566.721 Base-Backbone interact. energy: 0.268 local terms energy: -506.912244 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -96.502 flat angles C4'-P-C4' energy: -104.928 flat angles P-C4'-P energy: -70.167 tors. eta vs tors. theta energy: -165.315 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2540.011189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.011189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.464782 (E_RNA) where: Base-Base interactions energy: -1819.591 where: short stacking energy: -766.758 Base-Backbone interact. energy: -2.763 local terms energy: -721.110256 where: bonds (distance) C4'-P energy: -127.478 bonds (distance) P-C4' energy: -123.835 flat angles C4'-P-C4' energy: -153.197 flat angles P-C4'-P energy: -93.754 tors. eta vs tors. theta energy: -222.848 Dist. restrs. and SS energy: 3.454 (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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2446.145714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.145714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.237098 (E_RNA) where: Base-Base interactions energy: -1745.207 where: short stacking energy: -714.636 Base-Backbone interact. energy: -1.657 local terms energy: -702.373367 where: bonds (distance) C4'-P energy: -116.498 bonds (distance) P-C4' energy: -125.412 flat angles C4'-P-C4' energy: -148.233 flat angles P-C4'-P energy: -110.901 tors. eta vs tors. theta energy: -201.329 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2346.725967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.725967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.316689 (E_RNA) where: Base-Base interactions energy: -1680.221 where: short stacking energy: -675.273 Base-Backbone interact. energy: -2.724 local terms energy: -670.370892 where: bonds (distance) C4'-P energy: -116.219 bonds (distance) P-C4' energy: -126.908 flat angles C4'-P-C4' energy: -140.563 flat angles P-C4'-P energy: -92.966 tors. eta vs tors. theta energy: -193.716 Dist. restrs. and SS energy: 6.591 (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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2273.513767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.513767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.589394 (E_RNA) where: Base-Base interactions energy: -1639.700 where: short stacking energy: -663.899 Base-Backbone interact. energy: -1.471 local terms energy: -642.418426 where: bonds (distance) C4'-P energy: -108.611 bonds (distance) P-C4' energy: -111.477 flat angles C4'-P-C4' energy: -138.896 flat angles P-C4'-P energy: -98.015 tors. eta vs tors. theta energy: -185.419 Dist. restrs. and SS energy: 10.076 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2288.068413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.068413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.232225 (E_RNA) where: Base-Base interactions energy: -1646.624 where: short stacking energy: -691.766 Base-Backbone interact. energy: -0.802 local terms energy: -653.806043 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -115.158 flat angles C4'-P-C4' energy: -145.904 flat angles P-C4'-P energy: -78.891 tors. eta vs tors. theta energy: -194.944 Dist. restrs. and SS energy: 13.164 (S_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: 31 Temperature: 1.150000 Total energy: -2179.185400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.185400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.262841 (E_RNA) where: Base-Base interactions energy: -1590.957 where: short stacking energy: -634.438 Base-Backbone interact. energy: -1.526 local terms energy: -596.779730 where: bonds (distance) C4'-P energy: -100.233 bonds (distance) P-C4' energy: -101.389 flat angles C4'-P-C4' energy: -130.493 flat angles P-C4'-P energy: -83.579 tors. eta vs tors. theta energy: -181.086 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2166.949707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.949707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.287734 (E_RNA) where: Base-Base interactions energy: -1547.671 where: short stacking energy: -642.866 Base-Backbone interact. energy: -0.463 local terms energy: -625.154024 where: bonds (distance) C4'-P energy: -108.733 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -136.564 flat angles P-C4'-P energy: -82.126 tors. eta vs tors. theta energy: -182.987 Dist. restrs. and SS energy: 6.338 (S_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: 31 Temperature: 1.250000 Total energy: -2139.148525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.148525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.777886 (E_RNA) where: Base-Base interactions energy: -1575.819 where: short stacking energy: -656.437 Base-Backbone interact. energy: -2.398 local terms energy: -564.561235 where: bonds (distance) C4'-P energy: -87.970 bonds (distance) P-C4' energy: -90.235 flat angles C4'-P-C4' energy: -118.766 flat angles P-C4'-P energy: -79.162 tors. eta vs tors. theta energy: -188.428 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -2067.907347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.907347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.912560 (E_RNA) where: Base-Base interactions energy: -1519.440 where: short stacking energy: -616.114 Base-Backbone interact. energy: 0.208 local terms energy: -554.680830 where: bonds (distance) C4'-P energy: -103.685 bonds (distance) P-C4' energy: -87.749 flat angles C4'-P-C4' energy: -130.876 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -163.547 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1898.322917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.322917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.978465 (E_RNA) where: Base-Base interactions energy: -1383.690 where: short stacking energy: -539.820 Base-Backbone interact. energy: -2.967 local terms energy: -522.321434 where: bonds (distance) C4'-P energy: -110.771 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -107.568 flat angles P-C4'-P energy: -76.690 tors. eta vs tors. theta energy: -143.069 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2534.808417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.808417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.323795 (E_RNA) where: Base-Base interactions energy: -1791.743 where: short stacking energy: -747.641 Base-Backbone interact. energy: -3.453 local terms energy: -743.127450 where: bonds (distance) C4'-P energy: -121.194 bonds (distance) P-C4' energy: -139.446 flat angles C4'-P-C4' energy: -163.136 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -219.517 Dist. restrs. and SS energy: 3.515 (S_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: 32 Temperature: 0.950000 Total energy: -2455.504728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.504728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.534182 (E_RNA) where: Base-Base interactions energy: -1780.038 where: short stacking energy: -739.281 Base-Backbone interact. energy: -0.250 local terms energy: -679.245473 where: bonds (distance) C4'-P energy: -120.168 bonds (distance) P-C4' energy: -121.010 flat angles C4'-P-C4' energy: -146.597 flat angles P-C4'-P energy: -91.056 tors. eta vs tors. theta energy: -200.414 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2347.895642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.895642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.815425 (E_RNA) where: Base-Base interactions energy: -1665.747 where: short stacking energy: -707.471 Base-Backbone interact. energy: -2.332 local terms energy: -685.736472 where: bonds (distance) C4'-P energy: -104.566 bonds (distance) P-C4' energy: -137.410 flat angles C4'-P-C4' energy: -138.806 flat angles P-C4'-P energy: -101.560 tors. eta vs tors. theta energy: -203.395 Dist. restrs. and SS energy: 5.920 (S_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: -2264.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.853780 (E_RNA) where: Base-Base interactions energy: -1612.141 where: short stacking energy: -680.722 Base-Backbone interact. energy: -2.525 local terms energy: -660.188566 where: bonds (distance) C4'-P energy: -118.808 bonds (distance) P-C4' energy: -124.390 flat angles C4'-P-C4' energy: -133.529 flat angles P-C4'-P energy: -94.784 tors. eta vs tors. theta energy: -188.677 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2316.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.547699 (E_RNA) where: Base-Base interactions energy: -1657.442 where: short stacking energy: -689.539 Base-Backbone interact. energy: -0.728 local terms energy: -663.378077 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -117.985 flat angles C4'-P-C4' energy: -147.700 flat angles P-C4'-P energy: -91.140 tors. eta vs tors. theta energy: -205.833 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2174.246687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.246687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.364029 (E_RNA) where: Base-Base interactions energy: -1589.324 where: short stacking energy: -653.311 Base-Backbone interact. energy: -0.629 local terms energy: -603.410879 where: bonds (distance) C4'-P energy: -103.170 bonds (distance) P-C4' energy: -103.649 flat angles C4'-P-C4' energy: -133.572 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -178.061 Dist. restrs. and SS energy: 19.117 (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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2154.630943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.630943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.195345 (E_RNA) where: Base-Base interactions energy: -1556.132 where: short stacking energy: -632.076 Base-Backbone interact. energy: -2.407 local terms energy: -601.656508 where: bonds (distance) C4'-P energy: -93.802 bonds (distance) P-C4' energy: -113.506 flat angles C4'-P-C4' energy: -135.495 flat angles P-C4'-P energy: -72.321 tors. eta vs tors. theta energy: -186.531 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2106.247795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.927480 (E_RNA) where: Base-Base interactions energy: -1514.547 where: short stacking energy: -620.494 Base-Backbone interact. energy: -1.800 local terms energy: -595.580448 where: bonds (distance) C4'-P energy: -117.140 bonds (distance) P-C4' energy: -105.689 flat angles C4'-P-C4' energy: -126.280 flat angles P-C4'-P energy: -70.052 tors. eta vs tors. theta energy: -176.419 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -2055.364970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.364970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.306684 (E_RNA) where: Base-Base interactions energy: -1489.184 where: short stacking energy: -598.525 Base-Backbone interact. energy: -2.495 local terms energy: -569.627185 where: bonds (distance) C4'-P energy: -87.934 bonds (distance) P-C4' energy: -114.108 flat angles C4'-P-C4' energy: -115.993 flat angles P-C4'-P energy: -86.471 tors. eta vs tors. theta energy: -165.122 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1960.178845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.178845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.189504 (E_RNA) where: Base-Base interactions energy: -1416.050 where: short stacking energy: -577.948 Base-Backbone interact. energy: -2.791 local terms energy: -554.348164 where: bonds (distance) C4'-P energy: -92.701 bonds (distance) P-C4' energy: -97.011 flat angles C4'-P-C4' energy: -121.603 flat angles P-C4'-P energy: -71.860 tors. eta vs tors. theta energy: -171.174 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2553.632691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.922329 (E_RNA) where: Base-Base interactions energy: -1810.998 where: short stacking energy: -758.346 Base-Backbone interact. energy: -1.730 local terms energy: -745.194386 where: bonds (distance) C4'-P energy: -130.647 bonds (distance) P-C4' energy: -139.468 flat angles C4'-P-C4' energy: -154.675 flat angles P-C4'-P energy: -113.602 tors. eta vs tors. theta energy: -206.803 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2457.876761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.876761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.235984 (E_RNA) where: Base-Base interactions energy: -1746.607 where: short stacking energy: -753.304 Base-Backbone interact. energy: -0.076 local terms energy: -714.552834 where: bonds (distance) C4'-P energy: -131.655 bonds (distance) P-C4' energy: -121.380 flat angles C4'-P-C4' energy: -149.936 flat angles P-C4'-P energy: -100.668 tors. eta vs tors. theta energy: -210.913 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2327.555391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.555391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.011939 (E_RNA) where: Base-Base interactions energy: -1663.195 where: short stacking energy: -670.678 Base-Backbone interact. energy: -1.021 local terms energy: -668.796194 where: bonds (distance) C4'-P energy: -120.430 bonds (distance) P-C4' energy: -130.139 flat angles C4'-P-C4' energy: -129.986 flat angles P-C4'-P energy: -106.550 tors. eta vs tors. theta energy: -181.691 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2341.598578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.598578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.627936 (E_RNA) where: Base-Base interactions energy: -1668.275 where: short stacking energy: -682.127 Base-Backbone interact. energy: -3.912 local terms energy: -675.441730 where: bonds (distance) C4'-P energy: -115.007 bonds (distance) P-C4' energy: -116.671 flat angles C4'-P-C4' energy: -145.144 flat angles P-C4'-P energy: -100.692 tors. eta vs tors. theta energy: -197.928 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2218.974359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.974359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.027064 (E_RNA) where: Base-Base interactions energy: -1584.634 where: short stacking energy: -652.245 Base-Backbone interact. energy: 0.121 local terms energy: -649.514300 where: bonds (distance) C4'-P energy: -126.927 bonds (distance) P-C4' energy: -116.917 flat angles C4'-P-C4' energy: -127.396 flat angles P-C4'-P energy: -91.661 tors. eta vs tors. theta energy: -186.614 Dist. restrs. and SS energy: 15.053 (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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2234.131838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.131838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.906196 (E_RNA) where: Base-Base interactions energy: -1641.898 where: short stacking energy: -690.480 Base-Backbone interact. energy: -2.842 local terms energy: -594.165998 where: bonds (distance) C4'-P energy: -94.299 bonds (distance) P-C4' energy: -106.131 flat angles C4'-P-C4' energy: -126.564 flat angles P-C4'-P energy: -79.664 tors. eta vs tors. theta energy: -187.509 Dist. restrs. and SS energy: 4.774 (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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2099.273867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.273867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.588511 (E_RNA) where: Base-Base interactions energy: -1551.089 where: short stacking energy: -660.086 Base-Backbone interact. energy: 2.714 local terms energy: -567.213244 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -83.536 flat angles C4'-P-C4' energy: -139.283 flat angles P-C4'-P energy: -75.044 tors. eta vs tors. theta energy: -165.342 Dist. restrs. and SS energy: 16.315 (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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2106.333916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.333916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.372099 (E_RNA) where: Base-Base interactions energy: -1509.800 where: short stacking energy: -626.145 Base-Backbone interact. energy: -0.544 local terms energy: -603.028115 where: bonds (distance) C4'-P energy: -110.506 bonds (distance) P-C4' energy: -103.210 flat angles C4'-P-C4' energy: -128.862 flat angles P-C4'-P energy: -75.345 tors. eta vs tors. theta energy: -185.104 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -2018.116129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.116129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.429682 (E_RNA) where: Base-Base interactions energy: -1445.126 where: short stacking energy: -591.849 Base-Backbone interact. energy: 0.806 local terms energy: -581.109741 where: bonds (distance) C4'-P energy: -98.113 bonds (distance) P-C4' energy: -111.458 flat angles C4'-P-C4' energy: -121.712 flat angles P-C4'-P energy: -75.856 tors. eta vs tors. theta energy: -173.971 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1973.983073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.983073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.513004 (E_RNA) where: Base-Base interactions energy: -1428.781 where: short stacking energy: -569.148 Base-Backbone interact. energy: 11.741 local terms energy: -564.473178 where: bonds (distance) C4'-P energy: -87.341 bonds (distance) P-C4' energy: -107.846 flat angles C4'-P-C4' energy: -120.293 flat angles P-C4'-P energy: -83.004 tors. eta vs tors. theta energy: -165.988 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2549.333494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.333494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.172396 (E_RNA) where: Base-Base interactions energy: -1826.268 where: short stacking energy: -773.306 Base-Backbone interact. energy: -2.015 local terms energy: -723.890187 where: bonds (distance) C4'-P energy: -128.553 bonds (distance) P-C4' energy: -129.935 flat angles C4'-P-C4' energy: -153.369 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -214.753 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2433.225516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.225516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.518714 (E_RNA) where: Base-Base interactions energy: -1747.088 where: short stacking energy: -743.393 Base-Backbone interact. energy: -2.529 local terms energy: -685.902354 where: bonds (distance) C4'-P energy: -123.910 bonds (distance) P-C4' energy: -117.197 flat angles C4'-P-C4' energy: -149.720 flat angles P-C4'-P energy: -88.884 tors. eta vs tors. theta energy: -206.191 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2395.553402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.553402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.949779 (E_RNA) where: Base-Base interactions energy: -1703.149 where: short stacking energy: -714.757 Base-Backbone interact. energy: -2.778 local terms energy: -694.022031 where: bonds (distance) C4'-P energy: -119.053 bonds (distance) P-C4' energy: -124.586 flat angles C4'-P-C4' energy: -145.489 flat angles P-C4'-P energy: -102.387 tors. eta vs tors. theta energy: -202.506 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2312.656436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.656436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.118257 (E_RNA) where: Base-Base interactions energy: -1642.544 where: short stacking energy: -701.841 Base-Backbone interact. energy: -2.305 local terms energy: -677.268806 where: bonds (distance) C4'-P energy: -121.620 bonds (distance) P-C4' energy: -126.772 flat angles C4'-P-C4' energy: -138.770 flat angles P-C4'-P energy: -94.499 tors. eta vs tors. theta energy: -195.607 Dist. restrs. and SS energy: 9.462 (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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2261.632011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.632011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.306799 (E_RNA) where: Base-Base interactions energy: -1625.957 where: short stacking energy: -682.971 Base-Backbone interact. energy: -2.051 local terms energy: -638.298762 where: bonds (distance) C4'-P energy: -109.033 bonds (distance) P-C4' energy: -109.650 flat angles C4'-P-C4' energy: -133.104 flat angles P-C4'-P energy: -94.010 tors. eta vs tors. theta energy: -192.503 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2180.310979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.310979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.871425 (E_RNA) where: Base-Base interactions energy: -1534.959 where: short stacking energy: -617.290 Base-Backbone interact. energy: -5.540 local terms energy: -654.372301 where: bonds (distance) C4'-P energy: -107.274 bonds (distance) P-C4' energy: -140.522 flat angles C4'-P-C4' energy: -140.593 flat angles P-C4'-P energy: -84.680 tors. eta vs tors. theta energy: -181.302 Dist. restrs. and SS energy: 14.560 (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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2098.510622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.510622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.264016 (E_RNA) where: Base-Base interactions energy: -1535.302 where: short stacking energy: -637.509 Base-Backbone interact. energy: 0.975 local terms energy: -574.937310 where: bonds (distance) C4'-P energy: -92.317 bonds (distance) P-C4' energy: -114.411 flat angles C4'-P-C4' energy: -108.672 flat angles P-C4'-P energy: -78.373 tors. eta vs tors. theta energy: -181.164 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2163.550906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.550906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.984401 (E_RNA) where: Base-Base interactions energy: -1562.792 where: short stacking energy: -649.573 Base-Backbone interact. energy: 0.305 local terms energy: -608.496913 where: bonds (distance) C4'-P energy: -97.252 bonds (distance) P-C4' energy: -111.237 flat angles C4'-P-C4' energy: -125.729 flat angles P-C4'-P energy: -76.446 tors. eta vs tors. theta energy: -197.832 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -2045.750336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.750336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.500633 (E_RNA) where: Base-Base interactions energy: -1467.523 where: short stacking energy: -604.949 Base-Backbone interact. energy: 2.427 local terms energy: -593.405066 where: bonds (distance) C4'-P energy: -115.041 bonds (distance) P-C4' energy: -113.587 flat angles C4'-P-C4' energy: -131.533 flat angles P-C4'-P energy: -64.133 tors. eta vs tors. theta energy: -169.112 Dist. restrs. and SS energy: 12.750 (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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1957.999572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.999572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.784130 (E_RNA) where: Base-Base interactions energy: -1466.946 where: short stacking energy: -603.152 Base-Backbone interact. energy: -1.518 local terms energy: -503.319687 where: bonds (distance) C4'-P energy: -78.357 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -125.141 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -161.578 Dist. restrs. and SS energy: 13.785 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2570.378571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.376133 (E_RNA) where: Base-Base interactions energy: -1823.167 where: short stacking energy: -767.991 Base-Backbone interact. energy: -3.471 local terms energy: -745.737835 where: bonds (distance) C4'-P energy: -127.681 bonds (distance) P-C4' energy: -129.599 flat angles C4'-P-C4' energy: -161.470 flat angles P-C4'-P energy: -111.381 tors. eta vs tors. theta energy: -215.607 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2456.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.602438 (E_RNA) where: Base-Base interactions energy: -1752.565 where: short stacking energy: -728.729 Base-Backbone interact. energy: -2.359 local terms energy: -702.678147 where: bonds (distance) C4'-P energy: -131.958 bonds (distance) P-C4' energy: -118.200 flat angles C4'-P-C4' energy: -154.422 flat angles P-C4'-P energy: -82.696 tors. eta vs tors. theta energy: -215.402 Dist. restrs. and SS energy: 1.068 (S_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: 35 Temperature: 1.000000 Total energy: -2380.994250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.994250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.142061 (E_RNA) where: Base-Base interactions energy: -1704.871 where: short stacking energy: -719.017 Base-Backbone interact. energy: 2.206 local terms energy: -689.476961 where: bonds (distance) C4'-P energy: -126.448 bonds (distance) P-C4' energy: -123.305 flat angles C4'-P-C4' energy: -140.608 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -197.035 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2332.150867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.150867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.325395 (E_RNA) where: Base-Base interactions energy: -1672.072 where: short stacking energy: -709.933 Base-Backbone interact. energy: -2.430 local terms energy: -661.823304 where: bonds (distance) C4'-P energy: -124.419 bonds (distance) P-C4' energy: -113.592 flat angles C4'-P-C4' energy: -142.273 flat angles P-C4'-P energy: -90.843 tors. eta vs tors. theta energy: -190.696 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2259.100110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.100110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.397562 (E_RNA) where: Base-Base interactions energy: -1593.024 where: short stacking energy: -654.041 Base-Backbone interact. energy: -3.596 local terms energy: -667.776814 where: bonds (distance) C4'-P energy: -132.794 bonds (distance) P-C4' energy: -115.805 flat angles C4'-P-C4' energy: -150.162 flat angles P-C4'-P energy: -86.397 tors. eta vs tors. theta energy: -182.618 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2133.316378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.316378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.357223 (E_RNA) where: Base-Base interactions energy: -1532.711 where: short stacking energy: -609.668 Base-Backbone interact. energy: -4.964 local terms energy: -606.683045 where: bonds (distance) C4'-P energy: -122.026 bonds (distance) P-C4' energy: -112.730 flat angles C4'-P-C4' energy: -132.304 flat angles P-C4'-P energy: -74.106 tors. eta vs tors. theta energy: -165.517 Dist. restrs. and SS energy: 11.041 (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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2114.318725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.318725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.293695 (E_RNA) where: Base-Base interactions energy: -1543.751 where: short stacking energy: -635.850 Base-Backbone interact. energy: -2.821 local terms energy: -578.721186 where: bonds (distance) C4'-P energy: -100.435 bonds (distance) P-C4' energy: -97.070 flat angles C4'-P-C4' energy: -113.868 flat angles P-C4'-P energy: -88.567 tors. eta vs tors. theta energy: -178.781 Dist. restrs. and SS energy: 10.975 (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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2185.551852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.551852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.621554 (E_RNA) where: Base-Base interactions energy: -1561.746 where: short stacking energy: -637.600 Base-Backbone interact. energy: 2.910 local terms energy: -630.786135 where: bonds (distance) C4'-P energy: -108.374 bonds (distance) P-C4' energy: -115.336 flat angles C4'-P-C4' energy: -123.627 flat angles P-C4'-P energy: -83.724 tors. eta vs tors. theta energy: -199.726 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -2033.515969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.515969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.312000 (E_RNA) where: Base-Base interactions energy: -1466.954 where: short stacking energy: -589.606 Base-Backbone interact. energy: -0.229 local terms energy: -576.129110 where: bonds (distance) C4'-P energy: -104.948 bonds (distance) P-C4' energy: -93.706 flat angles C4'-P-C4' energy: -119.669 flat angles P-C4'-P energy: -83.338 tors. eta vs tors. theta energy: -174.468 Dist. restrs. and SS energy: 9.796 (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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1949.628583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.628583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.706318 (E_RNA) where: Base-Base interactions energy: -1414.764 where: short stacking energy: -601.820 Base-Backbone interact. energy: 3.678 local terms energy: -549.619977 where: bonds (distance) C4'-P energy: -97.623 bonds (distance) P-C4' energy: -91.186 flat angles C4'-P-C4' energy: -109.240 flat angles P-C4'-P energy: -76.790 tors. eta vs tors. theta energy: -174.780 Dist. restrs. and SS energy: 11.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2566.438164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.438164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.727823 (E_RNA) where: Base-Base interactions energy: -1822.368 where: short stacking energy: -735.098 Base-Backbone interact. energy: -1.707 local terms energy: -743.652797 where: bonds (distance) C4'-P energy: -129.877 bonds (distance) P-C4' energy: -141.537 flat angles C4'-P-C4' energy: -158.934 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -208.173 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2479.493889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.493889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.469868 (E_RNA) where: Base-Base interactions energy: -1757.411 where: short stacking energy: -720.512 Base-Backbone interact. energy: -1.620 local terms energy: -722.439424 where: bonds (distance) C4'-P energy: -129.722 bonds (distance) P-C4' energy: -127.945 flat angles C4'-P-C4' energy: -150.479 flat angles P-C4'-P energy: -100.616 tors. eta vs tors. theta energy: -213.678 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2398.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.416850 (E_RNA) where: Base-Base interactions energy: -1696.888 where: short stacking energy: -700.787 Base-Backbone interact. energy: -0.597 local terms energy: -705.931236 where: bonds (distance) C4'-P energy: -126.921 bonds (distance) P-C4' energy: -126.447 flat angles C4'-P-C4' energy: -149.724 flat angles P-C4'-P energy: -100.335 tors. eta vs tors. theta energy: -202.505 Dist. restrs. and SS energy: 4.864 (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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2354.274109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.274109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.003859 (E_RNA) where: Base-Base interactions energy: -1684.716 where: short stacking energy: -699.841 Base-Backbone interact. energy: -2.761 local terms energy: -669.527238 where: bonds (distance) C4'-P energy: -126.752 bonds (distance) P-C4' energy: -126.471 flat angles C4'-P-C4' energy: -141.014 flat angles P-C4'-P energy: -79.702 tors. eta vs tors. theta energy: -195.588 Dist. restrs. and SS energy: 2.730 (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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2263.832164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.832164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.924833 (E_RNA) where: Base-Base interactions energy: -1623.037 where: short stacking energy: -657.436 Base-Backbone interact. energy: -2.443 local terms energy: -644.445475 where: bonds (distance) C4'-P energy: -115.950 bonds (distance) P-C4' energy: -111.876 flat angles C4'-P-C4' energy: -144.695 flat angles P-C4'-P energy: -87.862 tors. eta vs tors. theta energy: -184.062 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2141.963564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.963564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.909706 (E_RNA) where: Base-Base interactions energy: -1526.430 where: short stacking energy: -592.221 Base-Backbone interact. energy: -1.055 local terms energy: -628.424395 where: bonds (distance) C4'-P energy: -119.056 bonds (distance) P-C4' energy: -114.011 flat angles C4'-P-C4' energy: -139.574 flat angles P-C4'-P energy: -88.318 tors. eta vs tors. theta energy: -167.464 Dist. restrs. and SS energy: 13.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2256.841460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.841460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.110277 (E_RNA) where: Base-Base interactions energy: -1606.325 where: short stacking energy: -671.418 Base-Backbone interact. energy: -0.129 local terms energy: -653.656448 where: bonds (distance) C4'-P energy: -103.165 bonds (distance) P-C4' energy: -121.842 flat angles C4'-P-C4' energy: -138.348 flat angles P-C4'-P energy: -99.196 tors. eta vs tors. theta energy: -191.105 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2058.650407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.650407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.613050 (E_RNA) where: Base-Base interactions energy: -1489.600 where: short stacking energy: -600.360 Base-Backbone interact. energy: -3.128 local terms energy: -583.884603 where: bonds (distance) C4'-P energy: -98.004 bonds (distance) P-C4' energy: -105.039 flat angles C4'-P-C4' energy: -130.940 flat angles P-C4'-P energy: -82.377 tors. eta vs tors. theta energy: -167.525 Dist. restrs. and SS energy: 17.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2084.930702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.930702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.967309 (E_RNA) where: Base-Base interactions energy: -1515.219 where: short stacking energy: -616.718 Base-Backbone interact. energy: -1.850 local terms energy: -575.897637 where: bonds (distance) C4'-P energy: -94.408 bonds (distance) P-C4' energy: -95.320 flat angles C4'-P-C4' energy: -115.882 flat angles P-C4'-P energy: -79.481 tors. eta vs tors. theta energy: -190.807 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1964.546096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.546096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.013503 (E_RNA) where: Base-Base interactions energy: -1430.058 where: short stacking energy: -582.102 Base-Backbone interact. energy: -2.805 local terms energy: -551.151156 where: bonds (distance) C4'-P energy: -90.477 bonds (distance) P-C4' energy: -104.594 flat angles C4'-P-C4' energy: -113.464 flat angles P-C4'-P energy: -76.962 tors. eta vs tors. theta energy: -165.654 Dist. restrs. and SS energy: 19.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2556.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.722835 (E_RNA) where: Base-Base interactions energy: -1823.139 where: short stacking energy: -751.707 Base-Backbone interact. energy: -1.120 local terms energy: -734.463333 where: bonds (distance) C4'-P energy: -134.033 bonds (distance) P-C4' energy: -127.016 flat angles C4'-P-C4' energy: -162.668 flat angles P-C4'-P energy: -105.001 tors. eta vs tors. theta energy: -205.745 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2445.968319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.968319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.293630 (E_RNA) where: Base-Base interactions energy: -1739.665 where: short stacking energy: -714.510 Base-Backbone interact. energy: -4.560 local terms energy: -706.068393 where: bonds (distance) C4'-P energy: -120.199 bonds (distance) P-C4' energy: -130.927 flat angles C4'-P-C4' energy: -140.170 flat angles P-C4'-P energy: -102.095 tors. eta vs tors. theta energy: -212.677 Dist. restrs. and SS energy: 4.325 (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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2437.485659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.485659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.331891 (E_RNA) where: Base-Base interactions energy: -1752.276 where: short stacking energy: -735.245 Base-Backbone interact. energy: -2.253 local terms energy: -685.803784 where: bonds (distance) C4'-P energy: -120.828 bonds (distance) P-C4' energy: -120.693 flat angles C4'-P-C4' energy: -141.087 flat angles P-C4'-P energy: -97.413 tors. eta vs tors. theta energy: -205.784 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2334.031456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.978099 (E_RNA) where: Base-Base interactions energy: -1666.170 where: short stacking energy: -691.021 Base-Backbone interact. energy: -1.509 local terms energy: -672.298541 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -117.734 flat angles C4'-P-C4' energy: -147.230 flat angles P-C4'-P energy: -92.551 tors. eta vs tors. theta energy: -200.343 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2261.905579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.905579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.772159 (E_RNA) where: Base-Base interactions energy: -1668.161 where: short stacking energy: -673.682 Base-Backbone interact. energy: 1.099 local terms energy: -602.709445 where: bonds (distance) C4'-P energy: -115.907 bonds (distance) P-C4' energy: -98.642 flat angles C4'-P-C4' energy: -130.811 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -179.324 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2254.850726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.850726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.028964 (E_RNA) where: Base-Base interactions energy: -1618.042 where: short stacking energy: -677.967 Base-Backbone interact. energy: -4.389 local terms energy: -636.597414 where: bonds (distance) C4'-P energy: -104.696 bonds (distance) P-C4' energy: -104.648 flat angles C4'-P-C4' energy: -138.262 flat angles P-C4'-P energy: -95.668 tors. eta vs tors. theta energy: -193.323 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2123.126816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.126816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.543673 (E_RNA) where: Base-Base interactions energy: -1514.398 where: short stacking energy: -619.765 Base-Backbone interact. energy: -0.795 local terms energy: -621.350356 where: bonds (distance) C4'-P energy: -111.210 bonds (distance) P-C4' energy: -105.672 flat angles C4'-P-C4' energy: -135.784 flat angles P-C4'-P energy: -88.225 tors. eta vs tors. theta energy: -180.459 Dist. restrs. and SS energy: 13.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2126.441022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.441022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.843869 (E_RNA) where: Base-Base interactions energy: -1499.807 where: short stacking energy: -608.917 Base-Backbone interact. energy: 2.078 local terms energy: -636.115192 where: bonds (distance) C4'-P energy: -119.392 bonds (distance) P-C4' energy: -114.543 flat angles C4'-P-C4' energy: -129.589 flat angles P-C4'-P energy: -84.655 tors. eta vs tors. theta energy: -187.937 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -2022.454902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.454902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.264649 (E_RNA) where: Base-Base interactions energy: -1468.906 where: short stacking energy: -606.407 Base-Backbone interact. energy: -1.673 local terms energy: -570.685523 where: bonds (distance) C4'-P energy: -99.003 bonds (distance) P-C4' energy: -101.645 flat angles C4'-P-C4' energy: -119.734 flat angles P-C4'-P energy: -79.384 tors. eta vs tors. theta energy: -170.920 Dist. restrs. and SS energy: 18.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1978.887941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.887941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.604669 (E_RNA) where: Base-Base interactions energy: -1448.311 where: short stacking energy: -594.749 Base-Backbone interact. energy: -0.203 local terms energy: -543.091133 where: bonds (distance) C4'-P energy: -88.050 bonds (distance) P-C4' energy: -85.352 flat angles C4'-P-C4' energy: -122.042 flat angles P-C4'-P energy: -81.053 tors. eta vs tors. theta energy: -166.594 Dist. restrs. and SS energy: 12.717 (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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2530.711572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.711572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.736759 (E_RNA) where: Base-Base interactions energy: -1817.090 where: short stacking energy: -743.393 Base-Backbone interact. energy: -2.257 local terms energy: -713.389704 where: bonds (distance) C4'-P energy: -132.495 bonds (distance) P-C4' energy: -133.775 flat angles C4'-P-C4' energy: -146.693 flat angles P-C4'-P energy: -103.202 tors. eta vs tors. theta energy: -197.225 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2436.837603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.837603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.755842 (E_RNA) where: Base-Base interactions energy: -1748.169 where: short stacking energy: -735.617 Base-Backbone interact. energy: -2.244 local terms energy: -690.342814 where: bonds (distance) C4'-P energy: -128.402 bonds (distance) P-C4' energy: -123.615 flat angles C4'-P-C4' energy: -146.899 flat angles P-C4'-P energy: -89.710 tors. eta vs tors. theta energy: -201.716 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2358.498133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.378145 (E_RNA) where: Base-Base interactions energy: -1677.075 where: short stacking energy: -699.693 Base-Backbone interact. energy: -1.808 local terms energy: -689.495201 where: bonds (distance) C4'-P energy: -125.186 bonds (distance) P-C4' energy: -118.253 flat angles C4'-P-C4' energy: -143.737 flat angles P-C4'-P energy: -97.483 tors. eta vs tors. theta energy: -204.836 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2371.786794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.786794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.367335 (E_RNA) where: Base-Base interactions energy: -1679.833 where: short stacking energy: -688.344 Base-Backbone interact. energy: -1.309 local terms energy: -694.225232 where: bonds (distance) C4'-P energy: -118.339 bonds (distance) P-C4' energy: -127.950 flat angles C4'-P-C4' energy: -140.773 flat angles P-C4'-P energy: -107.796 tors. eta vs tors. theta energy: -199.368 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2319.179355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.179355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.608901 (E_RNA) where: Base-Base interactions energy: -1668.123 where: short stacking energy: -695.390 Base-Backbone interact. energy: -0.945 local terms energy: -657.541014 where: bonds (distance) C4'-P energy: -114.117 bonds (distance) P-C4' energy: -111.547 flat angles C4'-P-C4' energy: -129.130 flat angles P-C4'-P energy: -103.670 tors. eta vs tors. theta energy: -199.078 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2213.528258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.528258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.243098 (E_RNA) where: Base-Base interactions energy: -1611.677 where: short stacking energy: -671.216 Base-Backbone interact. energy: -0.534 local terms energy: -609.032510 where: bonds (distance) C4'-P energy: -105.294 bonds (distance) P-C4' energy: -98.394 flat angles C4'-P-C4' energy: -128.903 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -189.744 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2188.837075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.837075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.079773 (E_RNA) where: Base-Base interactions energy: -1585.405 where: short stacking energy: -666.123 Base-Backbone interact. energy: 0.931 local terms energy: -612.605663 where: bonds (distance) C4'-P energy: -110.791 bonds (distance) P-C4' energy: -84.884 flat angles C4'-P-C4' energy: -129.276 flat angles P-C4'-P energy: -99.727 tors. eta vs tors. theta energy: -187.927 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2049.667938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.667938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.682255 (E_RNA) where: Base-Base interactions energy: -1491.398 where: short stacking energy: -604.982 Base-Backbone interact. energy: -3.217 local terms energy: -577.067221 where: bonds (distance) C4'-P energy: -83.701 bonds (distance) P-C4' energy: -101.807 flat angles C4'-P-C4' energy: -141.462 flat angles P-C4'-P energy: -72.422 tors. eta vs tors. theta energy: -177.676 Dist. restrs. and SS energy: 22.014 (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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2038.367973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.367973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.351231 (E_RNA) where: Base-Base interactions energy: -1464.667 where: short stacking energy: -594.529 Base-Backbone interact. energy: 0.563 local terms energy: -582.247292 where: bonds (distance) C4'-P energy: -98.088 bonds (distance) P-C4' energy: -100.012 flat angles C4'-P-C4' energy: -126.755 flat angles P-C4'-P energy: -80.199 tors. eta vs tors. theta energy: -177.193 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1949.096605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.096605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.076824 (E_RNA) where: Base-Base interactions energy: -1416.012 where: short stacking energy: -572.534 Base-Backbone interact. energy: -1.212 local terms energy: -545.853092 where: bonds (distance) C4'-P energy: -93.033 bonds (distance) P-C4' energy: -100.223 flat angles C4'-P-C4' energy: -127.671 flat angles P-C4'-P energy: -71.845 tors. eta vs tors. theta energy: -153.081 Dist. restrs. and SS energy: 13.980 (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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2558.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.955998 (E_RNA) where: Base-Base interactions energy: -1818.642 where: short stacking energy: -760.037 Base-Backbone interact. energy: -2.965 local terms energy: -739.349289 where: bonds (distance) C4'-P energy: -132.092 bonds (distance) P-C4' energy: -132.875 flat angles C4'-P-C4' energy: -157.953 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -213.907 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2451.605696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.605696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.134118 (E_RNA) where: Base-Base interactions energy: -1756.248 where: short stacking energy: -728.983 Base-Backbone interact. energy: 0.608 local terms energy: -698.494130 where: bonds (distance) C4'-P energy: -123.398 bonds (distance) P-C4' energy: -134.684 flat angles C4'-P-C4' energy: -134.037 flat angles P-C4'-P energy: -99.217 tors. eta vs tors. theta energy: -207.159 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2370.563101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.563101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.860437 (E_RNA) where: Base-Base interactions energy: -1704.558 where: short stacking energy: -733.015 Base-Backbone interact. energy: -0.086 local terms energy: -676.216964 where: bonds (distance) C4'-P energy: -119.815 bonds (distance) P-C4' energy: -112.817 flat angles C4'-P-C4' energy: -151.217 flat angles P-C4'-P energy: -84.829 tors. eta vs tors. theta energy: -207.539 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2392.124291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.124291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.772370 (E_RNA) where: Base-Base interactions energy: -1710.838 where: short stacking energy: -710.690 Base-Backbone interact. energy: -3.132 local terms energy: -682.802047 where: bonds (distance) C4'-P energy: -125.639 bonds (distance) P-C4' energy: -115.557 flat angles C4'-P-C4' energy: -142.954 flat angles P-C4'-P energy: -97.361 tors. eta vs tors. theta energy: -201.291 Dist. restrs. and SS energy: 4.648 (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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2324.906140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.906140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.743938 (E_RNA) where: Base-Base interactions energy: -1672.712 where: short stacking energy: -681.788 Base-Backbone interact. energy: -3.447 local terms energy: -650.584876 where: bonds (distance) C4'-P energy: -106.365 bonds (distance) P-C4' energy: -115.919 flat angles C4'-P-C4' energy: -131.865 flat angles P-C4'-P energy: -99.209 tors. eta vs tors. theta energy: -197.226 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2223.904887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.904887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.381914 (E_RNA) where: Base-Base interactions energy: -1586.449 where: short stacking energy: -657.041 Base-Backbone interact. energy: 0.997 local terms energy: -647.929156 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -123.883 flat angles C4'-P-C4' energy: -147.896 flat angles P-C4'-P energy: -79.807 tors. eta vs tors. theta energy: -184.666 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2066.749209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.749209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.959578 (E_RNA) where: Base-Base interactions energy: -1504.579 where: short stacking energy: -610.039 Base-Backbone interact. energy: -0.456 local terms energy: -569.925203 where: bonds (distance) C4'-P energy: -119.122 bonds (distance) P-C4' energy: -98.899 flat angles C4'-P-C4' energy: -109.093 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -176.582 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2117.698753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.698753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.819379 (E_RNA) where: Base-Base interactions energy: -1537.117 where: short stacking energy: -615.517 Base-Backbone interact. energy: 3.821 local terms energy: -592.523005 where: bonds (distance) C4'-P energy: -98.432 bonds (distance) P-C4' energy: -114.226 flat angles C4'-P-C4' energy: -120.227 flat angles P-C4'-P energy: -81.236 tors. eta vs tors. theta energy: -178.402 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1993.714307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.714307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.654578 (E_RNA) where: Base-Base interactions energy: -1421.665 where: short stacking energy: -593.821 Base-Backbone interact. energy: 1.314 local terms energy: -590.303464 where: bonds (distance) C4'-P energy: -93.445 bonds (distance) P-C4' energy: -113.584 flat angles C4'-P-C4' energy: -127.375 flat angles P-C4'-P energy: -88.333 tors. eta vs tors. theta energy: -167.566 Dist. restrs. and SS energy: 16.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -2005.480694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.733799 (E_RNA) where: Base-Base interactions energy: -1452.223 where: short stacking energy: -589.369 Base-Backbone interact. energy: -2.463 local terms energy: -564.047882 where: bonds (distance) C4'-P energy: -94.118 bonds (distance) P-C4' energy: -89.772 flat angles C4'-P-C4' energy: -117.229 flat angles P-C4'-P energy: -78.098 tors. eta vs tors. theta energy: -184.831 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2546.580197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.580197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.524775 (E_RNA) where: Base-Base interactions energy: -1825.418 where: short stacking energy: -753.504 Base-Backbone interact. energy: -2.277 local terms energy: -723.830597 where: bonds (distance) C4'-P energy: -140.664 bonds (distance) P-C4' energy: -123.402 flat angles C4'-P-C4' energy: -148.591 flat angles P-C4'-P energy: -98.097 tors. eta vs tors. theta energy: -213.076 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2477.091112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.091112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.728268 (E_RNA) where: Base-Base interactions energy: -1761.191 where: short stacking energy: -741.288 Base-Backbone interact. energy: -0.156 local terms energy: -719.381370 where: bonds (distance) C4'-P energy: -118.491 bonds (distance) P-C4' energy: -125.912 flat angles C4'-P-C4' energy: -153.651 flat angles P-C4'-P energy: -105.341 tors. eta vs tors. theta energy: -215.986 Dist. restrs. and SS energy: 3.637 (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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2370.080472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.080472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.280274 (E_RNA) where: Base-Base interactions energy: -1702.649 where: short stacking energy: -712.497 Base-Backbone interact. energy: -4.057 local terms energy: -669.574195 where: bonds (distance) C4'-P energy: -115.437 bonds (distance) P-C4' energy: -109.476 flat angles C4'-P-C4' energy: -142.234 flat angles P-C4'-P energy: -95.912 tors. eta vs tors. theta energy: -206.515 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2389.154944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.154944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.709021 (E_RNA) where: Base-Base interactions energy: -1717.718 where: short stacking energy: -723.688 Base-Backbone interact. energy: -1.632 local terms energy: -673.358965 where: bonds (distance) C4'-P energy: -122.976 bonds (distance) P-C4' energy: -118.138 flat angles C4'-P-C4' energy: -140.257 flat angles P-C4'-P energy: -86.315 tors. eta vs tors. theta energy: -205.673 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2328.940999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.940999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.313071 (E_RNA) where: Base-Base interactions energy: -1664.896 where: short stacking energy: -674.740 Base-Backbone interact. energy: 4.071 local terms energy: -671.488393 where: bonds (distance) C4'-P energy: -127.770 bonds (distance) P-C4' energy: -115.410 flat angles C4'-P-C4' energy: -145.522 flat angles P-C4'-P energy: -86.117 tors. eta vs tors. theta energy: -196.669 Dist. restrs. and SS energy: 3.372 (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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2275.328201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.328201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.387373 (E_RNA) where: Base-Base interactions energy: -1648.148 where: short stacking energy: -663.215 Base-Backbone interact. energy: 3.174 local terms energy: -637.413151 where: bonds (distance) C4'-P energy: -108.173 bonds (distance) P-C4' energy: -105.099 flat angles C4'-P-C4' energy: -135.112 flat angles P-C4'-P energy: -96.890 tors. eta vs tors. theta energy: -192.141 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2140.344117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.344117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.414025 (E_RNA) where: Base-Base interactions energy: -1557.341 where: short stacking energy: -643.875 Base-Backbone interact. energy: 5.459 local terms energy: -595.531678 where: bonds (distance) C4'-P energy: -102.632 bonds (distance) P-C4' energy: -98.811 flat angles C4'-P-C4' energy: -137.798 flat angles P-C4'-P energy: -82.036 tors. eta vs tors. theta energy: -174.256 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2061.004942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.004942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.203159 (E_RNA) where: Base-Base interactions energy: -1488.232 where: short stacking energy: -617.415 Base-Backbone interact. energy: -0.470 local terms energy: -583.500704 where: bonds (distance) C4'-P energy: -83.978 bonds (distance) P-C4' energy: -108.237 flat angles C4'-P-C4' energy: -134.866 flat angles P-C4'-P energy: -77.961 tors. eta vs tors. theta energy: -178.459 Dist. restrs. and SS energy: 11.198 (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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1996.738005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.738005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.594296 (E_RNA) where: Base-Base interactions energy: -1456.754 where: short stacking energy: -581.426 Base-Backbone interact. energy: -2.419 local terms energy: -544.420808 where: bonds (distance) C4'-P energy: -99.603 bonds (distance) P-C4' energy: -114.130 flat angles C4'-P-C4' energy: -109.514 flat angles P-C4'-P energy: -65.963 tors. eta vs tors. theta energy: -155.211 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1877.952383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.952383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.348027 (E_RNA) where: Base-Base interactions energy: -1336.255 where: short stacking energy: -533.095 Base-Backbone interact. energy: 2.615 local terms energy: -560.708377 where: bonds (distance) C4'-P energy: -103.156 bonds (distance) P-C4' energy: -107.321 flat angles C4'-P-C4' energy: -125.181 flat angles P-C4'-P energy: -73.269 tors. eta vs tors. theta energy: -151.782 Dist. restrs. and SS energy: 16.396 (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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2551.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.830471 (E_RNA) where: Base-Base interactions energy: -1841.891 where: short stacking energy: -739.569 Base-Backbone interact. energy: -2.198 local terms energy: -708.741951 where: bonds (distance) C4'-P energy: -124.382 bonds (distance) P-C4' energy: -131.047 flat angles C4'-P-C4' energy: -155.516 flat angles P-C4'-P energy: -94.238 tors. eta vs tors. theta energy: -203.560 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2478.276222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.276222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.073596 (E_RNA) where: Base-Base interactions energy: -1764.586 where: short stacking energy: -730.891 Base-Backbone interact. energy: -0.968 local terms energy: -716.518961 where: bonds (distance) C4'-P energy: -126.520 bonds (distance) P-C4' energy: -142.284 flat angles C4'-P-C4' energy: -151.399 flat angles P-C4'-P energy: -87.424 tors. eta vs tors. theta energy: -208.892 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2386.262984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.262984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.515093 (E_RNA) where: Base-Base interactions energy: -1703.058 where: short stacking energy: -694.010 Base-Backbone interact. energy: -4.322 local terms energy: -684.135267 where: bonds (distance) C4'-P energy: -135.866 bonds (distance) P-C4' energy: -114.372 flat angles C4'-P-C4' energy: -138.366 flat angles P-C4'-P energy: -97.699 tors. eta vs tors. theta energy: -197.832 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2378.150117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.150117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.269766 (E_RNA) where: Base-Base interactions energy: -1730.998 where: short stacking energy: -714.567 Base-Backbone interact. energy: -2.132 local terms energy: -648.139772 where: bonds (distance) C4'-P energy: -107.681 bonds (distance) P-C4' energy: -113.886 flat angles C4'-P-C4' energy: -135.969 flat angles P-C4'-P energy: -95.526 tors. eta vs tors. theta energy: -195.078 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2305.665062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.665062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.390875 (E_RNA) where: Base-Base interactions energy: -1646.049 where: short stacking energy: -663.571 Base-Backbone interact. energy: -1.998 local terms energy: -660.343986 where: bonds (distance) C4'-P energy: -110.385 bonds (distance) P-C4' energy: -115.316 flat angles C4'-P-C4' energy: -145.767 flat angles P-C4'-P energy: -90.210 tors. eta vs tors. theta energy: -198.666 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2251.397106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.397106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.879940 (E_RNA) where: Base-Base interactions energy: -1624.545 where: short stacking energy: -672.456 Base-Backbone interact. energy: -1.372 local terms energy: -634.963263 where: bonds (distance) C4'-P energy: -125.159 bonds (distance) P-C4' energy: -128.247 flat angles C4'-P-C4' energy: -113.916 flat angles P-C4'-P energy: -78.228 tors. eta vs tors. theta energy: -189.412 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2161.423633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.423633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.785080 (E_RNA) where: Base-Base interactions energy: -1554.504 where: short stacking energy: -633.602 Base-Backbone interact. energy: 4.062 local terms energy: -624.343166 where: bonds (distance) C4'-P energy: -118.170 bonds (distance) P-C4' energy: -121.856 flat angles C4'-P-C4' energy: -132.046 flat angles P-C4'-P energy: -76.799 tors. eta vs tors. theta energy: -175.472 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2074.227332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.227332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.309703 (E_RNA) where: Base-Base interactions energy: -1496.306 where: short stacking energy: -596.249 Base-Backbone interact. energy: 1.171 local terms energy: -587.175119 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -102.100 flat angles C4'-P-C4' energy: -130.389 flat angles P-C4'-P energy: -71.995 tors. eta vs tors. theta energy: -172.782 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2019.950556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.950556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.230768 (E_RNA) where: Base-Base interactions energy: -1475.939 where: short stacking energy: -574.990 Base-Backbone interact. energy: -0.507 local terms energy: -550.784088 where: bonds (distance) C4'-P energy: -90.727 bonds (distance) P-C4' energy: -83.793 flat angles C4'-P-C4' energy: -129.723 flat angles P-C4'-P energy: -81.726 tors. eta vs tors. theta energy: -164.815 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1887.803924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.803924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.259712 (E_RNA) where: Base-Base interactions energy: -1351.095 where: short stacking energy: -566.269 Base-Backbone interact. energy: 1.865 local terms energy: -564.029672 where: bonds (distance) C4'-P energy: -103.535 bonds (distance) P-C4' energy: -98.034 flat angles C4'-P-C4' energy: -128.435 flat angles P-C4'-P energy: -77.732 tors. eta vs tors. theta energy: -156.292 Dist. restrs. and SS energy: 25.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2573.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.558872 (E_RNA) where: Base-Base interactions energy: -1841.702 where: short stacking energy: -756.297 Base-Backbone interact. energy: 1.073 local terms energy: -734.929451 where: bonds (distance) C4'-P energy: -129.286 bonds (distance) P-C4' energy: -135.623 flat angles C4'-P-C4' energy: -156.027 flat angles P-C4'-P energy: -102.952 tors. eta vs tors. theta energy: -211.041 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2465.000905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.000905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.553541 (E_RNA) where: Base-Base interactions energy: -1765.060 where: short stacking energy: -741.809 Base-Backbone interact. energy: 0.561 local terms energy: -704.054583 where: bonds (distance) C4'-P energy: -121.406 bonds (distance) P-C4' energy: -117.353 flat angles C4'-P-C4' energy: -144.226 flat angles P-C4'-P energy: -104.857 tors. eta vs tors. theta energy: -216.212 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2379.833630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.833630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.080470 (E_RNA) where: Base-Base interactions energy: -1720.225 where: short stacking energy: -729.873 Base-Backbone interact. energy: -0.797 local terms energy: -663.058431 where: bonds (distance) C4'-P energy: -111.137 bonds (distance) P-C4' energy: -117.964 flat angles C4'-P-C4' energy: -139.759 flat angles P-C4'-P energy: -87.304 tors. eta vs tors. theta energy: -206.894 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2379.743185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.743185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.262765 (E_RNA) where: Base-Base interactions energy: -1686.393 where: short stacking energy: -699.233 Base-Backbone interact. energy: -1.207 local terms energy: -695.662556 where: bonds (distance) C4'-P energy: -126.743 bonds (distance) P-C4' energy: -122.748 flat angles C4'-P-C4' energy: -142.356 flat angles P-C4'-P energy: -94.017 tors. eta vs tors. theta energy: -209.799 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2316.771370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.771370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.650911 (E_RNA) where: Base-Base interactions energy: -1627.667 where: short stacking energy: -687.300 Base-Backbone interact. energy: -2.135 local terms energy: -690.849600 where: bonds (distance) C4'-P energy: -124.354 bonds (distance) P-C4' energy: -124.413 flat angles C4'-P-C4' energy: -143.962 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -202.888 Dist. restrs. and SS energy: 3.880 (S_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: 42 Temperature: 1.150000 Total energy: -2256.849656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.849656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.318642 (E_RNA) where: Base-Base interactions energy: -1630.685 where: short stacking energy: -667.751 Base-Backbone interact. energy: -0.465 local terms energy: -634.169198 where: bonds (distance) C4'-P energy: -126.949 bonds (distance) P-C4' energy: -104.961 flat angles C4'-P-C4' energy: -132.913 flat angles P-C4'-P energy: -84.208 tors. eta vs tors. theta energy: -185.137 Dist. restrs. and SS energy: 8.469 (S_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: 42 Temperature: 1.200000 Total energy: -2164.354686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.354686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.637293 (E_RNA) where: Base-Base interactions energy: -1566.501 where: short stacking energy: -652.635 Base-Backbone interact. energy: -2.994 local terms energy: -608.142470 where: bonds (distance) C4'-P energy: -107.144 bonds (distance) P-C4' energy: -119.589 flat angles C4'-P-C4' energy: -116.451 flat angles P-C4'-P energy: -79.296 tors. eta vs tors. theta energy: -185.663 Dist. restrs. and SS energy: 13.283 (S_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: 42 Temperature: 1.250000 Total energy: -2112.004051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.004051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.880997 (E_RNA) where: Base-Base interactions energy: -1536.603 where: short stacking energy: -613.271 Base-Backbone interact. energy: -2.574 local terms energy: -580.704504 where: bonds (distance) C4'-P energy: -106.627 bonds (distance) P-C4' energy: -94.273 flat angles C4'-P-C4' energy: -131.698 flat angles P-C4'-P energy: -72.033 tors. eta vs tors. theta energy: -176.074 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -2026.503942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.503942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.452429 (E_RNA) where: Base-Base interactions energy: -1467.310 where: short stacking energy: -596.103 Base-Backbone interact. energy: 1.935 local terms energy: -570.077566 where: bonds (distance) C4'-P energy: -92.524 bonds (distance) P-C4' energy: -99.312 flat angles C4'-P-C4' energy: -131.355 flat angles P-C4'-P energy: -76.567 tors. eta vs tors. theta energy: -170.319 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1871.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.581907 (E_RNA) where: Base-Base interactions energy: -1378.641 where: short stacking energy: -553.753 Base-Backbone interact. energy: -1.119 local terms energy: -513.821513 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -95.804 flat angles C4'-P-C4' energy: -120.267 flat angles P-C4'-P energy: -70.986 tors. eta vs tors. theta energy: -150.330 Dist. restrs. and SS energy: 21.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2549.190646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.190646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.675842 (E_RNA) where: Base-Base interactions energy: -1840.360 where: short stacking energy: -752.521 Base-Backbone interact. energy: 0.705 local terms energy: -712.020525 where: bonds (distance) C4'-P energy: -119.786 bonds (distance) P-C4' energy: -128.265 flat angles C4'-P-C4' energy: -154.135 flat angles P-C4'-P energy: -103.245 tors. eta vs tors. theta energy: -206.590 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2476.469389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.469389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.833866 (E_RNA) where: Base-Base interactions energy: -1769.159 where: short stacking energy: -719.485 Base-Backbone interact. energy: -2.365 local terms energy: -708.310146 where: bonds (distance) C4'-P energy: -119.810 bonds (distance) P-C4' energy: -128.925 flat angles C4'-P-C4' energy: -149.729 flat angles P-C4'-P energy: -104.720 tors. eta vs tors. theta energy: -205.126 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2399.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.129903 (E_RNA) where: Base-Base interactions energy: -1733.898 where: short stacking energy: -729.398 Base-Backbone interact. energy: -1.766 local terms energy: -667.466293 where: bonds (distance) C4'-P energy: -114.400 bonds (distance) P-C4' energy: -111.842 flat angles C4'-P-C4' energy: -146.345 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -201.682 Dist. restrs. and SS energy: 3.694 (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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2371.387366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.387366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.696929 (E_RNA) where: Base-Base interactions energy: -1694.400 where: short stacking energy: -695.504 Base-Backbone interact. energy: 0.810 local terms energy: -681.107415 where: bonds (distance) C4'-P energy: -112.361 bonds (distance) P-C4' energy: -120.861 flat angles C4'-P-C4' energy: -143.331 flat angles P-C4'-P energy: -111.992 tors. eta vs tors. theta energy: -192.563 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2321.796996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.796996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.444957 (E_RNA) where: Base-Base interactions energy: -1670.056 where: short stacking energy: -694.145 Base-Backbone interact. energy: -1.997 local terms energy: -652.392167 where: bonds (distance) C4'-P energy: -115.606 bonds (distance) P-C4' energy: -125.564 flat angles C4'-P-C4' energy: -127.844 flat angles P-C4'-P energy: -86.207 tors. eta vs tors. theta energy: -197.172 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2261.132137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.132137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.066373 (E_RNA) where: Base-Base interactions energy: -1624.286 where: short stacking energy: -661.649 Base-Backbone interact. energy: -2.691 local terms energy: -641.089012 where: bonds (distance) C4'-P energy: -118.254 bonds (distance) P-C4' energy: -113.505 flat angles C4'-P-C4' energy: -128.719 flat angles P-C4'-P energy: -93.808 tors. eta vs tors. theta energy: -186.803 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2170.770724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.770724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.130317 (E_RNA) where: Base-Base interactions energy: -1577.872 where: short stacking energy: -648.783 Base-Backbone interact. energy: -1.816 local terms energy: -601.442018 where: bonds (distance) C4'-P energy: -101.296 bonds (distance) P-C4' energy: -99.645 flat angles C4'-P-C4' energy: -133.169 flat angles P-C4'-P energy: -72.828 tors. eta vs tors. theta energy: -194.503 Dist. restrs. and SS energy: 10.360 (S_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: 43 Temperature: 1.250000 Total energy: -2154.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.784348 (E_RNA) where: Base-Base interactions energy: -1551.540 where: short stacking energy: -622.258 Base-Backbone interact. energy: -1.700 local terms energy: -607.543372 where: bonds (distance) C4'-P energy: -113.926 bonds (distance) P-C4' energy: -111.351 flat angles C4'-P-C4' energy: -124.340 flat angles P-C4'-P energy: -73.224 tors. eta vs tors. theta energy: -184.703 Dist. restrs. and SS energy: 6.644 (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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -2034.721551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.721551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.060724 (E_RNA) where: Base-Base interactions energy: -1463.354 where: short stacking energy: -573.771 Base-Backbone interact. energy: 1.366 local terms energy: -583.073037 where: bonds (distance) C4'-P energy: -114.187 bonds (distance) P-C4' energy: -113.433 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -162.465 Dist. restrs. and SS energy: 10.339 (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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1886.134533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.134533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.950251 (E_RNA) where: Base-Base interactions energy: -1373.495 where: short stacking energy: -564.880 Base-Backbone interact. energy: 7.232 local terms energy: -533.686689 where: bonds (distance) C4'-P energy: -106.087 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -132.581 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -149.206 Dist. restrs. and SS energy: 13.816 (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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2554.561450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.561450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.969372 (E_RNA) where: Base-Base interactions energy: -1849.487 where: short stacking energy: -756.795 Base-Backbone interact. energy: -0.160 local terms energy: -707.322651 where: bonds (distance) C4'-P energy: -125.431 bonds (distance) P-C4' energy: -124.922 flat angles C4'-P-C4' energy: -157.047 flat angles P-C4'-P energy: -96.172 tors. eta vs tors. theta energy: -203.750 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2463.193010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.193010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.136730 (E_RNA) where: Base-Base interactions energy: -1757.943 where: short stacking energy: -742.829 Base-Backbone interact. energy: -3.489 local terms energy: -703.704943 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -133.275 flat angles C4'-P-C4' energy: -147.021 flat angles P-C4'-P energy: -101.085 tors. eta vs tors. theta energy: -208.659 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2410.303742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.303742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.300591 (E_RNA) where: Base-Base interactions energy: -1696.420 where: short stacking energy: -713.457 Base-Backbone interact. energy: 0.652 local terms energy: -716.532391 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -138.329 flat angles C4'-P-C4' energy: -153.713 flat angles P-C4'-P energy: -106.423 tors. eta vs tors. theta energy: -201.941 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2370.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.426200 (E_RNA) where: Base-Base interactions energy: -1687.519 where: short stacking energy: -695.763 Base-Backbone interact. energy: -2.144 local terms energy: -683.762856 where: bonds (distance) C4'-P energy: -111.821 bonds (distance) P-C4' energy: -123.608 flat angles C4'-P-C4' energy: -150.367 flat angles P-C4'-P energy: -94.002 tors. eta vs tors. theta energy: -203.964 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2311.142502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.142502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.132404 (E_RNA) where: Base-Base interactions energy: -1639.841 where: short stacking energy: -675.808 Base-Backbone interact. energy: 0.700 local terms energy: -678.991500 where: bonds (distance) C4'-P energy: -120.472 bonds (distance) P-C4' energy: -108.911 flat angles C4'-P-C4' energy: -141.996 flat angles P-C4'-P energy: -103.806 tors. eta vs tors. theta energy: -203.807 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2249.626145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.626145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.375357 (E_RNA) where: Base-Base interactions energy: -1616.992 where: short stacking energy: -671.755 Base-Backbone interact. energy: -3.354 local terms energy: -636.029602 where: bonds (distance) C4'-P energy: -89.165 bonds (distance) P-C4' energy: -129.158 flat angles C4'-P-C4' energy: -145.313 flat angles P-C4'-P energy: -77.050 tors. eta vs tors. theta energy: -195.343 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2173.600497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.600497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.050533 (E_RNA) where: Base-Base interactions energy: -1572.073 where: short stacking energy: -644.032 Base-Backbone interact. energy: -0.457 local terms energy: -605.520181 where: bonds (distance) C4'-P energy: -99.094 bonds (distance) P-C4' energy: -117.218 flat angles C4'-P-C4' energy: -130.292 flat angles P-C4'-P energy: -80.946 tors. eta vs tors. theta energy: -177.970 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2140.143980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.143980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.988778 (E_RNA) where: Base-Base interactions energy: -1569.768 where: short stacking energy: -633.225 Base-Backbone interact. energy: -0.968 local terms energy: -578.252666 where: bonds (distance) C4'-P energy: -101.720 bonds (distance) P-C4' energy: -80.795 flat angles C4'-P-C4' energy: -135.564 flat angles P-C4'-P energy: -79.089 tors. eta vs tors. theta energy: -181.086 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -2007.732969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.732969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.484934 (E_RNA) where: Base-Base interactions energy: -1460.644 where: short stacking energy: -608.887 Base-Backbone interact. energy: 3.214 local terms energy: -562.054732 where: bonds (distance) C4'-P energy: -91.991 bonds (distance) P-C4' energy: -116.147 flat angles C4'-P-C4' energy: -126.581 flat angles P-C4'-P energy: -61.572 tors. eta vs tors. theta energy: -165.763 Dist. restrs. and SS energy: 11.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1916.158553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.158553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.365099 (E_RNA) where: Base-Base interactions energy: -1344.292 where: short stacking energy: -552.605 Base-Backbone interact. energy: -0.250 local terms energy: -588.822924 where: bonds (distance) C4'-P energy: -115.460 bonds (distance) P-C4' energy: -108.887 flat angles C4'-P-C4' energy: -131.077 flat angles P-C4'-P energy: -81.968 tors. eta vs tors. theta energy: -151.431 Dist. restrs. and SS energy: 17.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2542.835783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.835783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.259782 (E_RNA) where: Base-Base interactions energy: -1811.945 where: short stacking energy: -738.028 Base-Backbone interact. energy: -1.392 local terms energy: -731.922825 where: bonds (distance) C4'-P energy: -136.898 bonds (distance) P-C4' energy: -124.429 flat angles C4'-P-C4' energy: -160.147 flat angles P-C4'-P energy: -104.974 tors. eta vs tors. theta energy: -205.475 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2475.376404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.376404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.404269 (E_RNA) where: Base-Base interactions energy: -1766.285 where: short stacking energy: -720.993 Base-Backbone interact. energy: -2.519 local terms energy: -709.600226 where: bonds (distance) C4'-P energy: -122.665 bonds (distance) P-C4' energy: -135.867 flat angles C4'-P-C4' energy: -145.245 flat angles P-C4'-P energy: -100.909 tors. eta vs tors. theta energy: -204.914 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2424.621364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.621364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.643865 (E_RNA) where: Base-Base interactions energy: -1738.427 where: short stacking energy: -723.274 Base-Backbone interact. energy: -3.565 local terms energy: -686.651704 where: bonds (distance) C4'-P energy: -101.828 bonds (distance) P-C4' energy: -117.828 flat angles C4'-P-C4' energy: -149.414 flat angles P-C4'-P energy: -110.185 tors. eta vs tors. theta energy: -207.396 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2368.003325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.003325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.229147 (E_RNA) where: Base-Base interactions energy: -1683.814 where: short stacking energy: -711.595 Base-Backbone interact. energy: -0.767 local terms energy: -685.647772 where: bonds (distance) C4'-P energy: -116.216 bonds (distance) P-C4' energy: -125.354 flat angles C4'-P-C4' energy: -141.118 flat angles P-C4'-P energy: -101.931 tors. eta vs tors. theta energy: -201.028 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2354.813854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.813854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.753558 (E_RNA) where: Base-Base interactions energy: -1705.362 where: short stacking energy: -696.772 Base-Backbone interact. energy: -2.666 local terms energy: -649.726187 where: bonds (distance) C4'-P energy: -104.352 bonds (distance) P-C4' energy: -108.875 flat angles C4'-P-C4' energy: -149.092 flat angles P-C4'-P energy: -83.375 tors. eta vs tors. theta energy: -204.032 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2250.559887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.437185 (E_RNA) where: Base-Base interactions energy: -1618.436 where: short stacking energy: -645.243 Base-Backbone interact. energy: -3.042 local terms energy: -633.959518 where: bonds (distance) C4'-P energy: -109.111 bonds (distance) P-C4' energy: -107.532 flat angles C4'-P-C4' energy: -137.434 flat angles P-C4'-P energy: -92.946 tors. eta vs tors. theta energy: -186.936 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: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2192.612688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.612688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.292705 (E_RNA) where: Base-Base interactions energy: -1575.011 where: short stacking energy: -639.584 Base-Backbone interact. energy: -3.035 local terms energy: -618.245816 where: bonds (distance) C4'-P energy: -105.132 bonds (distance) P-C4' energy: -103.303 flat angles C4'-P-C4' energy: -115.335 flat angles P-C4'-P energy: -91.550 tors. eta vs tors. theta energy: -202.926 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2177.943165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.943165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.896832 (E_RNA) where: Base-Base interactions energy: -1597.674 where: short stacking energy: -660.127 Base-Backbone interact. energy: -2.812 local terms energy: -579.410386 where: bonds (distance) C4'-P energy: -95.024 bonds (distance) P-C4' energy: -112.085 flat angles C4'-P-C4' energy: -121.248 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -188.070 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1981.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.030407 (E_RNA) where: Base-Base interactions energy: -1420.426 where: short stacking energy: -568.897 Base-Backbone interact. energy: 0.022 local terms energy: -568.626388 where: bonds (distance) C4'-P energy: -112.079 bonds (distance) P-C4' energy: -125.498 flat angles C4'-P-C4' energy: -111.946 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -163.766 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1904.442806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.442806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.922366 (E_RNA) where: Base-Base interactions energy: -1383.827 where: short stacking energy: -580.109 Base-Backbone interact. energy: -1.718 local terms energy: -540.377624 where: bonds (distance) C4'-P energy: -92.288 bonds (distance) P-C4' energy: -83.565 flat angles C4'-P-C4' energy: -118.879 flat angles P-C4'-P energy: -80.349 tors. eta vs tors. theta energy: -165.296 Dist. restrs. and SS energy: 21.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2560.064539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.064539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.644035 (E_RNA) where: Base-Base interactions energy: -1830.390 where: short stacking energy: -744.809 Base-Backbone interact. energy: 0.672 local terms energy: -731.925640 where: bonds (distance) C4'-P energy: -136.707 bonds (distance) P-C4' energy: -128.159 flat angles C4'-P-C4' energy: -154.783 flat angles P-C4'-P energy: -98.745 tors. eta vs tors. theta energy: -213.532 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2485.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.449604 (E_RNA) where: Base-Base interactions energy: -1786.870 where: short stacking energy: -730.317 Base-Backbone interact. energy: 0.038 local terms energy: -700.617438 where: bonds (distance) C4'-P energy: -113.099 bonds (distance) P-C4' energy: -132.741 flat angles C4'-P-C4' energy: -146.886 flat angles P-C4'-P energy: -97.177 tors. eta vs tors. theta energy: -210.714 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2383.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.657440 (E_RNA) where: Base-Base interactions energy: -1705.808 where: short stacking energy: -709.172 Base-Backbone interact. energy: -1.534 local terms energy: -679.315900 where: bonds (distance) C4'-P energy: -123.423 bonds (distance) P-C4' energy: -123.984 flat angles C4'-P-C4' energy: -141.948 flat angles P-C4'-P energy: -88.817 tors. eta vs tors. theta energy: -201.143 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2348.865962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.865962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.582904 (E_RNA) where: Base-Base interactions energy: -1696.103 where: short stacking energy: -709.811 Base-Backbone interact. energy: -1.620 local terms energy: -656.860017 where: bonds (distance) C4'-P energy: -115.920 bonds (distance) P-C4' energy: -122.760 flat angles C4'-P-C4' energy: -130.433 flat angles P-C4'-P energy: -82.229 tors. eta vs tors. theta energy: -205.517 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2319.271681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.271681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.768280 (E_RNA) where: Base-Base interactions energy: -1679.715 where: short stacking energy: -705.495 Base-Backbone interact. energy: 2.841 local terms energy: -644.895016 where: bonds (distance) C4'-P energy: -107.878 bonds (distance) P-C4' energy: -114.718 flat angles C4'-P-C4' energy: -133.136 flat angles P-C4'-P energy: -92.529 tors. eta vs tors. theta energy: -196.633 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2238.216984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.216984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.643225 (E_RNA) where: Base-Base interactions energy: -1610.490 where: short stacking energy: -656.040 Base-Backbone interact. energy: -1.008 local terms energy: -634.145086 where: bonds (distance) C4'-P energy: -122.501 bonds (distance) P-C4' energy: -97.343 flat angles C4'-P-C4' energy: -133.748 flat angles P-C4'-P energy: -88.543 tors. eta vs tors. theta energy: -192.011 Dist. restrs. and SS energy: 7.426 (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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2227.572967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.572967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.033646 (E_RNA) where: Base-Base interactions energy: -1618.606 where: short stacking energy: -662.131 Base-Backbone interact. energy: -2.024 local terms energy: -615.403596 where: bonds (distance) C4'-P energy: -109.980 bonds (distance) P-C4' energy: -91.821 flat angles C4'-P-C4' energy: -133.271 flat angles P-C4'-P energy: -90.689 tors. eta vs tors. theta energy: -189.643 Dist. restrs. and SS energy: 8.461 (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: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2087.599070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.599070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.909724 (E_RNA) where: Base-Base interactions energy: -1519.711 where: short stacking energy: -620.012 Base-Backbone interact. energy: 0.416 local terms energy: -574.614589 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -110.624 flat angles C4'-P-C4' energy: -134.950 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -171.576 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -2008.273044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.273044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.675379 (E_RNA) where: Base-Base interactions energy: -1439.134 where: short stacking energy: -566.370 Base-Backbone interact. energy: -0.806 local terms energy: -577.735701 where: bonds (distance) C4'-P energy: -97.217 bonds (distance) P-C4' energy: -105.089 flat angles C4'-P-C4' energy: -120.277 flat angles P-C4'-P energy: -91.530 tors. eta vs tors. theta energy: -163.623 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1906.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.569147 (E_RNA) where: Base-Base interactions energy: -1387.205 where: short stacking energy: -577.752 Base-Backbone interact. energy: -2.684 local terms energy: -535.679960 where: bonds (distance) C4'-P energy: -97.483 bonds (distance) P-C4' energy: -120.299 flat angles C4'-P-C4' energy: -94.923 flat angles P-C4'-P energy: -65.436 tors. eta vs tors. theta energy: -157.539 Dist. restrs. and SS energy: 18.843 (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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2541.758717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.758717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.080506 (E_RNA) where: Base-Base interactions energy: -1822.869 where: short stacking energy: -737.144 Base-Backbone interact. energy: -3.267 local terms energy: -721.944417 where: bonds (distance) C4'-P energy: -126.152 bonds (distance) P-C4' energy: -134.071 flat angles C4'-P-C4' energy: -150.133 flat angles P-C4'-P energy: -99.463 tors. eta vs tors. theta energy: -212.125 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2488.869054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.869054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.937726 (E_RNA) where: Base-Base interactions energy: -1785.281 where: short stacking energy: -739.189 Base-Backbone interact. energy: -2.090 local terms energy: -704.566966 where: bonds (distance) C4'-P energy: -117.765 bonds (distance) P-C4' energy: -110.812 flat angles C4'-P-C4' energy: -151.092 flat angles P-C4'-P energy: -108.094 tors. eta vs tors. theta energy: -216.804 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2396.557586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.557586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.432373 (E_RNA) where: Base-Base interactions energy: -1726.278 where: short stacking energy: -726.124 Base-Backbone interact. energy: -1.730 local terms energy: -671.424880 where: bonds (distance) C4'-P energy: -113.607 bonds (distance) P-C4' energy: -102.372 flat angles C4'-P-C4' energy: -156.697 flat angles P-C4'-P energy: -96.890 tors. eta vs tors. theta energy: -201.858 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2381.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.797722 (E_RNA) where: Base-Base interactions energy: -1708.024 where: short stacking energy: -727.026 Base-Backbone interact. energy: -1.151 local terms energy: -679.622628 where: bonds (distance) C4'-P energy: -114.224 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -146.513 flat angles P-C4'-P energy: -96.960 tors. eta vs tors. theta energy: -198.155 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2330.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.665331 (E_RNA) where: Base-Base interactions energy: -1688.276 where: short stacking energy: -689.224 Base-Backbone interact. energy: 1.173 local terms energy: -646.562477 where: bonds (distance) C4'-P energy: -106.144 bonds (distance) P-C4' energy: -99.882 flat angles C4'-P-C4' energy: -144.230 flat angles P-C4'-P energy: -90.674 tors. eta vs tors. theta energy: -205.632 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2264.126884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.126884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.035924 (E_RNA) where: Base-Base interactions energy: -1620.992 where: short stacking energy: -674.316 Base-Backbone interact. energy: -0.218 local terms energy: -649.825663 where: bonds (distance) C4'-P energy: -115.999 bonds (distance) P-C4' energy: -109.467 flat angles C4'-P-C4' energy: -141.471 flat angles P-C4'-P energy: -91.208 tors. eta vs tors. theta energy: -191.681 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2194.653626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.653626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.784222 (E_RNA) where: Base-Base interactions energy: -1580.451 where: short stacking energy: -638.459 Base-Backbone interact. energy: -1.938 local terms energy: -620.395556 where: bonds (distance) C4'-P energy: -109.312 bonds (distance) P-C4' energy: -103.661 flat angles C4'-P-C4' energy: -134.688 flat angles P-C4'-P energy: -80.847 tors. eta vs tors. theta energy: -191.888 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2082.154049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.154049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.073606 (E_RNA) where: Base-Base interactions energy: -1477.273 where: short stacking energy: -611.054 Base-Backbone interact. energy: -0.611 local terms energy: -618.190481 where: bonds (distance) C4'-P energy: -112.866 bonds (distance) P-C4' energy: -118.384 flat angles C4'-P-C4' energy: -131.897 flat angles P-C4'-P energy: -89.123 tors. eta vs tors. theta energy: -165.920 Dist. restrs. and SS energy: 13.920 (S_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: 47 Temperature: 1.300000 Total energy: -2107.449785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.449785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.030157 (E_RNA) where: Base-Base interactions energy: -1506.888 where: short stacking energy: -621.728 Base-Backbone interact. energy: -2.346 local terms energy: -605.795588 where: bonds (distance) C4'-P energy: -105.977 bonds (distance) P-C4' energy: -104.354 flat angles C4'-P-C4' energy: -133.923 flat angles P-C4'-P energy: -80.634 tors. eta vs tors. theta energy: -180.909 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1941.208994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.208994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.847869 (E_RNA) where: Base-Base interactions energy: -1384.753 where: short stacking energy: -561.808 Base-Backbone interact. energy: 0.284 local terms energy: -569.379469 where: bonds (distance) C4'-P energy: -95.842 bonds (distance) P-C4' energy: -106.704 flat angles C4'-P-C4' energy: -122.881 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -164.211 Dist. restrs. and SS energy: 12.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2545.845226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.845226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.963417 (E_RNA) where: Base-Base interactions energy: -1813.853 where: short stacking energy: -744.817 Base-Backbone interact. energy: -5.029 local terms energy: -731.081011 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -136.386 flat angles C4'-P-C4' energy: -158.947 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -216.099 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2496.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.335383 (E_RNA) where: Base-Base interactions energy: -1788.840 where: short stacking energy: -721.935 Base-Backbone interact. energy: -1.429 local terms energy: -711.065995 where: bonds (distance) C4'-P energy: -128.282 bonds (distance) P-C4' energy: -131.108 flat angles C4'-P-C4' energy: -136.036 flat angles P-C4'-P energy: -102.173 tors. eta vs tors. theta energy: -213.467 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2414.354489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.354489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.978758 (E_RNA) where: Base-Base interactions energy: -1711.713 where: short stacking energy: -711.190 Base-Backbone interact. energy: -1.749 local terms energy: -706.516799 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -124.398 flat angles C4'-P-C4' energy: -144.452 flat angles P-C4'-P energy: -99.283 tors. eta vs tors. theta energy: -210.616 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2354.810855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.810855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.835182 (E_RNA) where: Base-Base interactions energy: -1686.070 where: short stacking energy: -704.062 Base-Backbone interact. energy: -2.708 local terms energy: -669.057269 where: bonds (distance) C4'-P energy: -114.285 bonds (distance) P-C4' energy: -114.769 flat angles C4'-P-C4' energy: -145.846 flat angles P-C4'-P energy: -96.868 tors. eta vs tors. theta energy: -197.289 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2280.297889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.297889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.086175 (E_RNA) where: Base-Base interactions energy: -1638.078 where: short stacking energy: -665.640 Base-Backbone interact. energy: -2.066 local terms energy: -645.942309 where: bonds (distance) C4'-P energy: -122.461 bonds (distance) P-C4' energy: -114.548 flat angles C4'-P-C4' energy: -133.563 flat angles P-C4'-P energy: -88.265 tors. eta vs tors. theta energy: -187.105 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2273.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.285640 (E_RNA) where: Base-Base interactions energy: -1647.198 where: short stacking energy: -644.484 Base-Backbone interact. energy: 2.010 local terms energy: -632.097716 where: bonds (distance) C4'-P energy: -106.310 bonds (distance) P-C4' energy: -124.447 flat angles C4'-P-C4' energy: -143.967 flat angles P-C4'-P energy: -77.263 tors. eta vs tors. theta energy: -180.111 Dist. restrs. and SS energy: 3.544 (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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2211.016136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.016136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.705988 (E_RNA) where: Base-Base interactions energy: -1585.867 where: short stacking energy: -638.412 Base-Backbone interact. energy: -2.967 local terms energy: -629.872262 where: bonds (distance) C4'-P energy: -112.489 bonds (distance) P-C4' energy: -114.975 flat angles C4'-P-C4' energy: -133.337 flat angles P-C4'-P energy: -80.873 tors. eta vs tors. theta energy: -188.198 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2040.929555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.323116 (E_RNA) where: Base-Base interactions energy: -1467.042 where: short stacking energy: -606.939 Base-Backbone interact. energy: -1.256 local terms energy: -582.025335 where: bonds (distance) C4'-P energy: -115.105 bonds (distance) P-C4' energy: -92.250 flat angles C4'-P-C4' energy: -125.841 flat angles P-C4'-P energy: -86.139 tors. eta vs tors. theta energy: -162.691 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2053.916909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.916909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.487231 (E_RNA) where: Base-Base interactions energy: -1489.515 where: short stacking energy: -610.299 Base-Backbone interact. energy: 1.097 local terms energy: -572.068859 where: bonds (distance) C4'-P energy: -91.515 bonds (distance) P-C4' energy: -111.267 flat angles C4'-P-C4' energy: -112.870 flat angles P-C4'-P energy: -76.918 tors. eta vs tors. theta energy: -179.499 Dist. restrs. and SS energy: 6.570 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1916.357461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.357461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.776756 (E_RNA) where: Base-Base interactions energy: -1380.795 where: short stacking energy: -567.902 Base-Backbone interact. energy: -1.014 local terms energy: -548.966895 where: bonds (distance) C4'-P energy: -102.089 bonds (distance) P-C4' energy: -96.615 flat angles C4'-P-C4' energy: -118.435 flat angles P-C4'-P energy: -72.456 tors. eta vs tors. theta energy: -159.373 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2551.784955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.784955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.681855 (E_RNA) where: Base-Base interactions energy: -1816.197 where: short stacking energy: -744.546 Base-Backbone interact. energy: -1.582 local terms energy: -736.902950 where: bonds (distance) C4'-P energy: -123.566 bonds (distance) P-C4' energy: -129.589 flat angles C4'-P-C4' energy: -151.270 flat angles P-C4'-P energy: -108.508 tors. eta vs tors. theta energy: -223.970 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2510.723218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.723218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.281964 (E_RNA) where: Base-Base interactions energy: -1825.657 where: short stacking energy: -746.500 Base-Backbone interact. energy: -3.005 local terms energy: -684.619749 where: bonds (distance) C4'-P energy: -115.368 bonds (distance) P-C4' energy: -108.857 flat angles C4'-P-C4' energy: -144.808 flat angles P-C4'-P energy: -107.313 tors. eta vs tors. theta energy: -208.275 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2418.295739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.295739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.531725 (E_RNA) where: Base-Base interactions energy: -1738.660 where: short stacking energy: -716.451 Base-Backbone interact. energy: -1.258 local terms energy: -684.613513 where: bonds (distance) C4'-P energy: -118.964 bonds (distance) P-C4' energy: -131.096 flat angles C4'-P-C4' energy: -136.559 flat angles P-C4'-P energy: -100.548 tors. eta vs tors. theta energy: -197.446 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2356.342658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.342658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.789366 (E_RNA) where: Base-Base interactions energy: -1668.588 where: short stacking energy: -705.527 Base-Backbone interact. energy: -2.272 local terms energy: -689.928938 where: bonds (distance) C4'-P energy: -124.038 bonds (distance) P-C4' energy: -124.472 flat angles C4'-P-C4' energy: -150.498 flat angles P-C4'-P energy: -86.846 tors. eta vs tors. theta energy: -204.076 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2318.629168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.629168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.189468 (E_RNA) where: Base-Base interactions energy: -1667.166 where: short stacking energy: -668.976 Base-Backbone interact. energy: -3.945 local terms energy: -651.078506 where: bonds (distance) C4'-P energy: -127.086 bonds (distance) P-C4' energy: -120.753 flat angles C4'-P-C4' energy: -124.718 flat angles P-C4'-P energy: -85.171 tors. eta vs tors. theta energy: -193.350 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2286.434467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.434467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.468771 (E_RNA) where: Base-Base interactions energy: -1637.995 where: short stacking energy: -681.352 Base-Backbone interact. energy: 1.972 local terms energy: -655.445528 where: bonds (distance) C4'-P energy: -94.693 bonds (distance) P-C4' energy: -125.621 flat angles C4'-P-C4' energy: -141.417 flat angles P-C4'-P energy: -99.663 tors. eta vs tors. theta energy: -194.052 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2191.156211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.156211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.472660 (E_RNA) where: Base-Base interactions energy: -1576.336 where: short stacking energy: -687.329 Base-Backbone interact. energy: -0.468 local terms energy: -620.668502 where: bonds (distance) C4'-P energy: -108.255 bonds (distance) P-C4' energy: -112.171 flat angles C4'-P-C4' energy: -130.375 flat angles P-C4'-P energy: -76.199 tors. eta vs tors. theta energy: -193.668 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2111.263969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.771027 (E_RNA) where: Base-Base interactions energy: -1517.209 where: short stacking energy: -613.586 Base-Backbone interact. energy: -1.817 local terms energy: -600.744992 where: bonds (distance) C4'-P energy: -110.158 bonds (distance) P-C4' energy: -120.667 flat angles C4'-P-C4' energy: -128.528 flat angles P-C4'-P energy: -83.388 tors. eta vs tors. theta energy: -158.005 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2039.338872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.338872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.003030 (E_RNA) where: Base-Base interactions energy: -1459.926 where: short stacking energy: -581.340 Base-Backbone interact. energy: -1.645 local terms energy: -586.432282 where: bonds (distance) C4'-P energy: -108.278 bonds (distance) P-C4' energy: -103.365 flat angles C4'-P-C4' energy: -140.595 flat angles P-C4'-P energy: -64.585 tors. eta vs tors. theta energy: -169.610 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1874.203306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.203306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.251076 (E_RNA) where: Base-Base interactions energy: -1362.384 where: short stacking energy: -539.772 Base-Backbone interact. energy: -1.649 local terms energy: -523.217881 where: bonds (distance) C4'-P energy: -86.035 bonds (distance) P-C4' energy: -108.694 flat angles C4'-P-C4' energy: -114.146 flat angles P-C4'-P energy: -78.139 tors. eta vs tors. theta energy: -136.203 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2534.633237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.633237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.919279 (E_RNA) where: Base-Base interactions energy: -1803.776 where: short stacking energy: -733.231 Base-Backbone interact. energy: -0.375 local terms energy: -734.768727 where: bonds (distance) C4'-P energy: -129.973 bonds (distance) P-C4' energy: -131.393 flat angles C4'-P-C4' energy: -149.995 flat angles P-C4'-P energy: -110.013 tors. eta vs tors. theta energy: -213.395 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2500.851581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.851581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.626869 (E_RNA) where: Base-Base interactions energy: -1791.520 where: short stacking energy: -742.450 Base-Backbone interact. energy: -2.102 local terms energy: -710.004402 where: bonds (distance) C4'-P energy: -122.053 bonds (distance) P-C4' energy: -131.544 flat angles C4'-P-C4' energy: -151.694 flat angles P-C4'-P energy: -98.140 tors. eta vs tors. theta energy: -206.573 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2391.604787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.604787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.479866 (E_RNA) where: Base-Base interactions energy: -1720.287 where: short stacking energy: -693.223 Base-Backbone interact. energy: -1.618 local terms energy: -673.574998 where: bonds (distance) C4'-P energy: -116.852 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -149.156 flat angles P-C4'-P energy: -83.813 tors. eta vs tors. theta energy: -196.660 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: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2354.705323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.705323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.714602 (E_RNA) where: Base-Base interactions energy: -1690.212 where: short stacking energy: -715.439 Base-Backbone interact. energy: -2.398 local terms energy: -667.104358 where: bonds (distance) C4'-P energy: -114.551 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -134.672 flat angles P-C4'-P energy: -107.122 tors. eta vs tors. theta energy: -200.650 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2312.546206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.546206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.351397 (E_RNA) where: Base-Base interactions energy: -1671.432 where: short stacking energy: -689.857 Base-Backbone interact. energy: 0.776 local terms energy: -645.694914 where: bonds (distance) C4'-P energy: -113.152 bonds (distance) P-C4' energy: -102.137 flat angles C4'-P-C4' energy: -139.440 flat angles P-C4'-P energy: -93.011 tors. eta vs tors. theta energy: -197.954 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: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2327.422751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.422751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.992667 (E_RNA) where: Base-Base interactions energy: -1680.482 where: short stacking energy: -662.316 Base-Backbone interact. energy: -0.675 local terms energy: -650.835683 where: bonds (distance) C4'-P energy: -105.601 bonds (distance) P-C4' energy: -114.939 flat angles C4'-P-C4' energy: -145.592 flat angles P-C4'-P energy: -90.021 tors. eta vs tors. theta energy: -194.683 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2205.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.946725 (E_RNA) where: Base-Base interactions energy: -1593.734 where: short stacking energy: -667.863 Base-Backbone interact. energy: -0.645 local terms energy: -618.567886 where: bonds (distance) C4'-P energy: -103.603 bonds (distance) P-C4' energy: -110.897 flat angles C4'-P-C4' energy: -131.872 flat angles P-C4'-P energy: -74.980 tors. eta vs tors. theta energy: -197.215 Dist. restrs. and SS energy: 7.263 (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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2140.402528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.402528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.322943 (E_RNA) where: Base-Base interactions energy: -1548.717 where: short stacking energy: -622.050 Base-Backbone interact. energy: -0.929 local terms energy: -594.676996 where: bonds (distance) C4'-P energy: -108.959 bonds (distance) P-C4' energy: -94.576 flat angles C4'-P-C4' energy: -134.116 flat angles P-C4'-P energy: -76.092 tors. eta vs tors. theta energy: -180.934 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2059.496337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.496337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.763786 (E_RNA) where: Base-Base interactions energy: -1465.575 where: short stacking energy: -592.969 Base-Backbone interact. energy: 2.883 local terms energy: -602.071599 where: bonds (distance) C4'-P energy: -101.818 bonds (distance) P-C4' energy: -101.518 flat angles C4'-P-C4' energy: -125.121 flat angles P-C4'-P energy: -95.929 tors. eta vs tors. theta energy: -177.686 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1968.484318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.484318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.903244 (E_RNA) where: Base-Base interactions energy: -1444.410 where: short stacking energy: -588.143 Base-Backbone interact. energy: -0.750 local terms energy: -537.743686 where: bonds (distance) C4'-P energy: -96.560 bonds (distance) P-C4' energy: -90.124 flat angles C4'-P-C4' energy: -119.205 flat angles P-C4'-P energy: -66.940 tors. eta vs tors. theta energy: -164.915 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2548.039985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.039985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.710794 (E_RNA) where: Base-Base interactions energy: -1814.856 where: short stacking energy: -753.332 Base-Backbone interact. energy: -0.985 local terms energy: -735.868939 where: bonds (distance) C4'-P energy: -128.382 bonds (distance) P-C4' energy: -123.602 flat angles C4'-P-C4' energy: -149.154 flat angles P-C4'-P energy: -114.265 tors. eta vs tors. theta energy: -220.466 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2479.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.363009 (E_RNA) where: Base-Base interactions energy: -1765.984 where: short stacking energy: -737.517 Base-Backbone interact. energy: 0.488 local terms energy: -716.867033 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -132.933 flat angles C4'-P-C4' energy: -156.345 flat angles P-C4'-P energy: -111.967 tors. eta vs tors. theta energy: -200.281 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2375.735158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.735158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.180519 (E_RNA) where: Base-Base interactions energy: -1697.726 where: short stacking energy: -700.965 Base-Backbone interact. energy: -2.593 local terms energy: -679.861946 where: bonds (distance) C4'-P energy: -101.676 bonds (distance) P-C4' energy: -130.450 flat angles C4'-P-C4' energy: -148.997 flat angles P-C4'-P energy: -105.939 tors. eta vs tors. theta energy: -192.799 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2370.782139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.782139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.529604 (E_RNA) where: Base-Base interactions energy: -1690.863 where: short stacking energy: -716.793 Base-Backbone interact. energy: 0.348 local terms energy: -684.014206 where: bonds (distance) C4'-P energy: -130.222 bonds (distance) P-C4' energy: -130.232 flat angles C4'-P-C4' energy: -125.718 flat angles P-C4'-P energy: -85.501 tors. eta vs tors. theta energy: -212.341 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2318.990828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.990828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.549240 (E_RNA) where: Base-Base interactions energy: -1669.321 where: short stacking energy: -678.058 Base-Backbone interact. energy: -3.199 local terms energy: -651.029001 where: bonds (distance) C4'-P energy: -113.896 bonds (distance) P-C4' energy: -112.709 flat angles C4'-P-C4' energy: -133.509 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -201.099 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2289.757534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.757534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.538994 (E_RNA) where: Base-Base interactions energy: -1640.923 where: short stacking energy: -642.714 Base-Backbone interact. energy: -3.365 local terms energy: -649.250522 where: bonds (distance) C4'-P energy: -103.677 bonds (distance) P-C4' energy: -129.554 flat angles C4'-P-C4' energy: -140.053 flat angles P-C4'-P energy: -89.406 tors. eta vs tors. theta energy: -186.560 Dist. restrs. and SS energy: 3.781 (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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2203.534985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.534985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.651205 (E_RNA) where: Base-Base interactions energy: -1580.670 where: short stacking energy: -650.088 Base-Backbone interact. energy: -3.591 local terms energy: -631.390786 where: bonds (distance) C4'-P energy: -97.453 bonds (distance) P-C4' energy: -112.459 flat angles C4'-P-C4' energy: -139.781 flat angles P-C4'-P energy: -89.449 tors. eta vs tors. theta energy: -192.249 Dist. restrs. and SS energy: 12.116 (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: 51 Temperature: 1.250000 Total energy: -2147.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.044028 (E_RNA) where: Base-Base interactions energy: -1554.798 where: short stacking energy: -649.868 Base-Backbone interact. energy: -2.809 local terms energy: -595.437096 where: bonds (distance) C4'-P energy: -108.035 bonds (distance) P-C4' energy: -96.272 flat angles C4'-P-C4' energy: -125.609 flat angles P-C4'-P energy: -76.774 tors. eta vs tors. theta energy: -188.747 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2058.561663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.561663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.083632 (E_RNA) where: Base-Base interactions energy: -1475.494 where: short stacking energy: -625.429 Base-Backbone interact. energy: -2.192 local terms energy: -595.397678 where: bonds (distance) C4'-P energy: -92.820 bonds (distance) P-C4' energy: -112.247 flat angles C4'-P-C4' energy: -125.807 flat angles P-C4'-P energy: -82.227 tors. eta vs tors. theta energy: -182.297 Dist. restrs. and SS energy: 14.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -2009.184494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.184494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.976222 (E_RNA) where: Base-Base interactions energy: -1459.741 where: short stacking energy: -555.389 Base-Backbone interact. energy: -0.923 local terms energy: -558.311898 where: bonds (distance) C4'-P energy: -91.429 bonds (distance) P-C4' energy: -77.475 flat angles C4'-P-C4' energy: -139.572 flat angles P-C4'-P energy: -77.128 tors. eta vs tors. theta energy: -172.708 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2537.652983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.652983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.137511 (E_RNA) where: Base-Base interactions energy: -1824.959 where: short stacking energy: -757.450 Base-Backbone interact. energy: -2.098 local terms energy: -713.080278 where: bonds (distance) C4'-P energy: -124.347 bonds (distance) P-C4' energy: -125.234 flat angles C4'-P-C4' energy: -157.477 flat angles P-C4'-P energy: -94.642 tors. eta vs tors. theta energy: -211.380 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2482.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.283733 (E_RNA) where: Base-Base interactions energy: -1782.371 where: short stacking energy: -735.648 Base-Backbone interact. energy: 0.196 local terms energy: -702.109280 where: bonds (distance) C4'-P energy: -124.159 bonds (distance) P-C4' energy: -127.608 flat angles C4'-P-C4' energy: -143.885 flat angles P-C4'-P energy: -99.362 tors. eta vs tors. theta energy: -207.095 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2437.002224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.002224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.409726 (E_RNA) where: Base-Base interactions energy: -1748.320 where: short stacking energy: -717.788 Base-Backbone interact. energy: -1.997 local terms energy: -693.092210 where: bonds (distance) C4'-P energy: -119.860 bonds (distance) P-C4' energy: -127.302 flat angles C4'-P-C4' energy: -130.713 flat angles P-C4'-P energy: -107.458 tors. eta vs tors. theta energy: -207.760 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2350.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.212024 (E_RNA) where: Base-Base interactions energy: -1689.588 where: short stacking energy: -689.367 Base-Backbone interact. energy: -1.464 local terms energy: -663.160004 where: bonds (distance) C4'-P energy: -137.447 bonds (distance) P-C4' energy: -107.469 flat angles C4'-P-C4' energy: -141.398 flat angles P-C4'-P energy: -79.849 tors. eta vs tors. theta energy: -196.996 Dist. restrs. and SS energy: 3.678 (S_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: 52 Temperature: 1.100000 Total energy: -2365.389360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.389360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.639377 (E_RNA) where: Base-Base interactions energy: -1687.290 where: short stacking energy: -705.716 Base-Backbone interact. energy: -2.338 local terms energy: -679.012015 where: bonds (distance) C4'-P energy: -125.150 bonds (distance) P-C4' energy: -116.447 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -98.240 tors. eta vs tors. theta energy: -210.978 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2255.734097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.713527 (E_RNA) where: Base-Base interactions energy: -1597.011 where: short stacking energy: -640.663 Base-Backbone interact. energy: 0.202 local terms energy: -660.903932 where: bonds (distance) C4'-P energy: -124.739 bonds (distance) P-C4' energy: -125.397 flat angles C4'-P-C4' energy: -134.297 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -192.426 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2197.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.629135 (E_RNA) where: Base-Base interactions energy: -1583.386 where: short stacking energy: -653.998 Base-Backbone interact. energy: -0.913 local terms energy: -620.329265 where: bonds (distance) C4'-P energy: -109.119 bonds (distance) P-C4' energy: -97.071 flat angles C4'-P-C4' energy: -134.527 flat angles P-C4'-P energy: -88.269 tors. eta vs tors. theta energy: -191.344 Dist. restrs. and SS energy: 7.390 (S_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: 52 Temperature: 1.250000 Total energy: -2157.575970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.575970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.274267 (E_RNA) where: Base-Base interactions energy: -1580.428 where: short stacking energy: -657.029 Base-Backbone interact. energy: 0.533 local terms energy: -583.379081 where: bonds (distance) C4'-P energy: -85.322 bonds (distance) P-C4' energy: -99.098 flat angles C4'-P-C4' energy: -136.956 flat angles P-C4'-P energy: -73.004 tors. eta vs tors. theta energy: -188.999 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2001.822122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.822122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.725499 (E_RNA) where: Base-Base interactions energy: -1420.215 where: short stacking energy: -574.187 Base-Backbone interact. energy: 3.543 local terms energy: -605.053362 where: bonds (distance) C4'-P energy: -102.109 bonds (distance) P-C4' energy: -110.219 flat angles C4'-P-C4' energy: -134.907 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -166.566 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -2023.619258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.619258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.802171 (E_RNA) where: Base-Base interactions energy: -1457.764 where: short stacking energy: -589.898 Base-Backbone interact. energy: 1.562 local terms energy: -580.600472 where: bonds (distance) C4'-P energy: -114.855 bonds (distance) P-C4' energy: -102.038 flat angles C4'-P-C4' energy: -123.111 flat angles P-C4'-P energy: -63.227 tors. eta vs tors. theta energy: -177.369 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2548.775438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.775438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.727512 (E_RNA) where: Base-Base interactions energy: -1820.385 where: short stacking energy: -757.797 Base-Backbone interact. energy: -0.385 local terms energy: -731.957037 where: bonds (distance) C4'-P energy: -127.196 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -152.331 flat angles P-C4'-P energy: -103.312 tors. eta vs tors. theta energy: -218.647 Dist. restrs. and SS energy: 3.952 (S_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: 53 Temperature: 0.950000 Total energy: -2510.029463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.029463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.754314 (E_RNA) where: Base-Base interactions energy: -1784.998 where: short stacking energy: -710.096 Base-Backbone interact. energy: -5.192 local terms energy: -724.564573 where: bonds (distance) C4'-P energy: -129.995 bonds (distance) P-C4' energy: -129.731 flat angles C4'-P-C4' energy: -159.645 flat angles P-C4'-P energy: -93.289 tors. eta vs tors. theta energy: -211.905 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2435.571125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.571125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.494819 (E_RNA) where: Base-Base interactions energy: -1736.701 where: short stacking energy: -721.956 Base-Backbone interact. energy: 2.719 local terms energy: -704.513676 where: bonds (distance) C4'-P energy: -126.525 bonds (distance) P-C4' energy: -126.908 flat angles C4'-P-C4' energy: -146.121 flat angles P-C4'-P energy: -94.825 tors. eta vs tors. theta energy: -210.136 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2356.249878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.249878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.864048 (E_RNA) where: Base-Base interactions energy: -1697.436 where: short stacking energy: -700.999 Base-Backbone interact. energy: 1.037 local terms energy: -663.465116 where: bonds (distance) C4'-P energy: -113.360 bonds (distance) P-C4' energy: -121.564 flat angles C4'-P-C4' energy: -144.904 flat angles P-C4'-P energy: -86.875 tors. eta vs tors. theta energy: -196.762 Dist. restrs. and SS energy: 3.614 (S_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: 53 Temperature: 1.100000 Total energy: -2309.418523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.418523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.094523 (E_RNA) where: Base-Base interactions energy: -1662.258 where: short stacking energy: -708.235 Base-Backbone interact. energy: 10.690 local terms energy: -662.526573 where: bonds (distance) C4'-P energy: -116.831 bonds (distance) P-C4' energy: -97.538 flat angles C4'-P-C4' energy: -144.768 flat angles P-C4'-P energy: -103.586 tors. eta vs tors. theta energy: -199.804 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2261.391004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.391004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.866704 (E_RNA) where: Base-Base interactions energy: -1628.440 where: short stacking energy: -654.856 Base-Backbone interact. energy: 2.741 local terms energy: -637.167696 where: bonds (distance) C4'-P energy: -123.039 bonds (distance) P-C4' energy: -110.841 flat angles C4'-P-C4' energy: -125.721 flat angles P-C4'-P energy: -87.192 tors. eta vs tors. theta energy: -190.375 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2178.035956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.035956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.788732 (E_RNA) where: Base-Base interactions energy: -1587.023 where: short stacking energy: -657.611 Base-Backbone interact. energy: 1.633 local terms energy: -601.399411 where: bonds (distance) C4'-P energy: -88.677 bonds (distance) P-C4' energy: -99.238 flat angles C4'-P-C4' energy: -137.817 flat angles P-C4'-P energy: -94.241 tors. eta vs tors. theta energy: -181.427 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2168.475716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.035956 (E_RNA) where: Base-Base interactions energy: -1587.462 where: short stacking energy: -651.645 Base-Backbone interact. energy: -1.335 local terms energy: -586.239055 where: bonds (distance) C4'-P energy: -93.211 bonds (distance) P-C4' energy: -88.631 flat angles C4'-P-C4' energy: -131.598 flat angles P-C4'-P energy: -86.668 tors. eta vs tors. theta energy: -186.130 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -2077.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.776440 (E_RNA) where: Base-Base interactions energy: -1476.134 where: short stacking energy: -599.952 Base-Backbone interact. energy: 0.583 local terms energy: -611.224653 where: bonds (distance) C4'-P energy: -92.468 bonds (distance) P-C4' energy: -126.017 flat angles C4'-P-C4' energy: -131.594 flat angles P-C4'-P energy: -85.282 tors. eta vs tors. theta energy: -175.863 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -2023.520041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.520041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.420486 (E_RNA) where: Base-Base interactions energy: -1483.228 where: short stacking energy: -606.550 Base-Backbone interact. energy: 0.566 local terms energy: -551.759068 where: bonds (distance) C4'-P energy: -107.169 bonds (distance) P-C4' energy: -93.782 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -181.652 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2550.974714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.974714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.069936 (E_RNA) where: Base-Base interactions energy: -1824.278 where: short stacking energy: -762.252 Base-Backbone interact. energy: 0.939 local terms energy: -729.730334 where: bonds (distance) C4'-P energy: -134.588 bonds (distance) P-C4' energy: -133.324 flat angles C4'-P-C4' energy: -151.475 flat angles P-C4'-P energy: -101.755 tors. eta vs tors. theta energy: -208.588 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2496.137309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.137309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.921207 (E_RNA) where: Base-Base interactions energy: -1812.573 where: short stacking energy: -739.353 Base-Backbone interact. energy: -1.988 local terms energy: -683.359487 where: bonds (distance) C4'-P energy: -123.545 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -134.614 flat angles P-C4'-P energy: -98.309 tors. eta vs tors. theta energy: -202.151 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2444.723165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.723165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.296096 (E_RNA) where: Base-Base interactions energy: -1745.019 where: short stacking energy: -734.452 Base-Backbone interact. energy: -1.559 local terms energy: -701.717256 where: bonds (distance) C4'-P energy: -127.532 bonds (distance) P-C4' energy: -125.952 flat angles C4'-P-C4' energy: -143.068 flat angles P-C4'-P energy: -100.979 tors. eta vs tors. theta energy: -204.187 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2414.834132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.834132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.584116 (E_RNA) where: Base-Base interactions energy: -1755.092 where: short stacking energy: -709.973 Base-Backbone interact. energy: -3.477 local terms energy: -660.015781 where: bonds (distance) C4'-P energy: -122.730 bonds (distance) P-C4' energy: -101.726 flat angles C4'-P-C4' energy: -148.065 flat angles P-C4'-P energy: -88.663 tors. eta vs tors. theta energy: -198.832 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2325.794047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.752173 (E_RNA) where: Base-Base interactions energy: -1668.501 where: short stacking energy: -694.578 Base-Backbone interact. energy: 4.186 local terms energy: -665.437584 where: bonds (distance) C4'-P energy: -118.424 bonds (distance) P-C4' energy: -115.307 flat angles C4'-P-C4' energy: -139.479 flat angles P-C4'-P energy: -93.508 tors. eta vs tors. theta energy: -198.719 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2272.310456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.310456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.248699 (E_RNA) where: Base-Base interactions energy: -1622.233 where: short stacking energy: -675.786 Base-Backbone interact. energy: -1.439 local terms energy: -653.577355 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -118.468 flat angles C4'-P-C4' energy: -137.343 flat angles P-C4'-P energy: -81.936 tors. eta vs tors. theta energy: -192.429 Dist. restrs. and SS energy: 4.938 (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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2192.389167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.389167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.030600 (E_RNA) where: Base-Base interactions energy: -1566.295 where: short stacking energy: -633.578 Base-Backbone interact. energy: -0.751 local terms energy: -634.984282 where: bonds (distance) C4'-P energy: -115.322 bonds (distance) P-C4' energy: -106.508 flat angles C4'-P-C4' energy: -131.647 flat angles P-C4'-P energy: -87.001 tors. eta vs tors. theta energy: -194.506 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2163.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.871775 (E_RNA) where: Base-Base interactions energy: -1570.369 where: short stacking energy: -651.573 Base-Backbone interact. energy: -1.030 local terms energy: -600.471971 where: bonds (distance) C4'-P energy: -96.431 bonds (distance) P-C4' energy: -108.933 flat angles C4'-P-C4' energy: -133.063 flat angles P-C4'-P energy: -80.458 tors. eta vs tors. theta energy: -181.587 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2104.906865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.906865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.001979 (E_RNA) where: Base-Base interactions energy: -1509.336 where: short stacking energy: -615.656 Base-Backbone interact. energy: -3.585 local terms energy: -603.081800 where: bonds (distance) C4'-P energy: -99.333 bonds (distance) P-C4' energy: -112.867 flat angles C4'-P-C4' energy: -125.908 flat angles P-C4'-P energy: -78.195 tors. eta vs tors. theta energy: -186.779 Dist. restrs. and SS energy: 11.095 (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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -2048.132900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.132900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.683854 (E_RNA) where: Base-Base interactions energy: -1484.719 where: short stacking energy: -629.351 Base-Backbone interact. energy: -3.020 local terms energy: -572.944618 where: bonds (distance) C4'-P energy: -82.173 bonds (distance) P-C4' energy: -86.604 flat angles C4'-P-C4' energy: -130.181 flat angles P-C4'-P energy: -94.342 tors. eta vs tors. theta energy: -179.645 Dist. restrs. and SS energy: 12.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2541.769448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.769448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.959971 (E_RNA) where: Base-Base interactions energy: -1815.018 where: short stacking energy: -749.749 Base-Backbone interact. energy: -2.364 local terms energy: -727.578241 where: bonds (distance) C4'-P energy: -142.540 bonds (distance) P-C4' energy: -135.085 flat angles C4'-P-C4' energy: -144.795 flat angles P-C4'-P energy: -95.801 tors. eta vs tors. theta energy: -209.357 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2504.528570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.528570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.581921 (E_RNA) where: Base-Base interactions energy: -1799.731 where: short stacking energy: -718.379 Base-Backbone interact. energy: -1.167 local terms energy: -705.683947 where: bonds (distance) C4'-P energy: -126.583 bonds (distance) P-C4' energy: -131.981 flat angles C4'-P-C4' energy: -149.158 flat angles P-C4'-P energy: -89.361 tors. eta vs tors. theta energy: -208.602 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2416.249233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.249233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.428380 (E_RNA) where: Base-Base interactions energy: -1715.705 where: short stacking energy: -691.991 Base-Backbone interact. energy: -3.100 local terms energy: -701.622748 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -125.702 flat angles C4'-P-C4' energy: -139.791 flat angles P-C4'-P energy: -101.833 tors. eta vs tors. theta energy: -210.926 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2401.855784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.660822 (E_RNA) where: Base-Base interactions energy: -1707.007 where: short stacking energy: -723.407 Base-Backbone interact. energy: -2.601 local terms energy: -695.052577 where: bonds (distance) C4'-P energy: -113.217 bonds (distance) P-C4' energy: -132.507 flat angles C4'-P-C4' energy: -143.790 flat angles P-C4'-P energy: -101.845 tors. eta vs tors. theta energy: -203.693 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2318.399021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.399021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.637767 (E_RNA) where: Base-Base interactions energy: -1652.707 where: short stacking energy: -681.665 Base-Backbone interact. energy: -1.547 local terms energy: -668.383670 where: bonds (distance) C4'-P energy: -125.333 bonds (distance) P-C4' energy: -111.303 flat angles C4'-P-C4' energy: -152.952 flat angles P-C4'-P energy: -81.079 tors. eta vs tors. theta energy: -197.716 Dist. restrs. and SS energy: 4.239 (S_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: 55 Temperature: 1.150000 Total energy: -2270.696120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.696120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.542304 (E_RNA) where: Base-Base interactions energy: -1654.919 where: short stacking energy: -675.398 Base-Backbone interact. energy: 0.012 local terms energy: -619.636233 where: bonds (distance) C4'-P energy: -109.353 bonds (distance) P-C4' energy: -100.372 flat angles C4'-P-C4' energy: -133.541 flat angles P-C4'-P energy: -81.759 tors. eta vs tors. theta energy: -194.611 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2212.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.041490 (E_RNA) where: Base-Base interactions energy: -1604.948 where: short stacking energy: -661.333 Base-Backbone interact. energy: 4.721 local terms energy: -618.814336 where: bonds (distance) C4'-P energy: -107.505 bonds (distance) P-C4' energy: -106.469 flat angles C4'-P-C4' energy: -137.446 flat angles P-C4'-P energy: -83.422 tors. eta vs tors. theta energy: -183.973 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2178.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.740586 (E_RNA) where: Base-Base interactions energy: -1590.292 where: short stacking energy: -658.916 Base-Backbone interact. energy: -1.507 local terms energy: -595.941082 where: bonds (distance) C4'-P energy: -91.455 bonds (distance) P-C4' energy: -112.249 flat angles C4'-P-C4' energy: -123.808 flat angles P-C4'-P energy: -67.398 tors. eta vs tors. theta energy: -201.032 Dist. restrs. and SS energy: 9.677 (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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -2037.421108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.421108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.939510 (E_RNA) where: Base-Base interactions energy: -1475.227 where: short stacking energy: -608.689 Base-Backbone interact. energy: -1.780 local terms energy: -571.932326 where: bonds (distance) C4'-P energy: -109.154 bonds (distance) P-C4' energy: -91.733 flat angles C4'-P-C4' energy: -125.166 flat angles P-C4'-P energy: -67.233 tors. eta vs tors. theta energy: -178.645 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1993.824583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.824583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.745803 (E_RNA) where: Base-Base interactions energy: -1449.482 where: short stacking energy: -593.303 Base-Backbone interact. energy: -0.803 local terms energy: -555.460793 where: bonds (distance) C4'-P energy: -90.985 bonds (distance) P-C4' energy: -103.262 flat angles C4'-P-C4' energy: -118.168 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -172.637 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2554.575268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.575268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.190012 (E_RNA) where: Base-Base interactions energy: -1843.775 where: short stacking energy: -753.634 Base-Backbone interact. energy: -4.890 local terms energy: -708.524572 where: bonds (distance) C4'-P energy: -113.067 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -148.173 flat angles P-C4'-P energy: -93.688 tors. eta vs tors. theta energy: -216.005 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2519.834237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.834237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.437211 (E_RNA) where: Base-Base interactions energy: -1809.631 where: short stacking energy: -736.642 Base-Backbone interact. energy: -2.860 local terms energy: -711.946092 where: bonds (distance) C4'-P energy: -123.889 bonds (distance) P-C4' energy: -123.103 flat angles C4'-P-C4' energy: -146.891 flat angles P-C4'-P energy: -105.063 tors. eta vs tors. theta energy: -213.000 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2448.073319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.073319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.633425 (E_RNA) where: Base-Base interactions energy: -1746.415 where: short stacking energy: -718.501 Base-Backbone interact. energy: 2.399 local terms energy: -708.617073 where: bonds (distance) C4'-P energy: -117.498 bonds (distance) P-C4' energy: -125.360 flat angles C4'-P-C4' energy: -151.502 flat angles P-C4'-P energy: -107.971 tors. eta vs tors. theta energy: -206.287 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2387.269936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.269936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.076588 (E_RNA) where: Base-Base interactions energy: -1710.586 where: short stacking energy: -690.298 Base-Backbone interact. energy: -1.268 local terms energy: -678.222821 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -130.543 flat angles C4'-P-C4' energy: -131.766 flat angles P-C4'-P energy: -83.734 tors. eta vs tors. theta energy: -212.937 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2338.228453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.228453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.819103 (E_RNA) where: Base-Base interactions energy: -1686.873 where: short stacking energy: -664.901 Base-Backbone interact. energy: -2.353 local terms energy: -651.592798 where: bonds (distance) C4'-P energy: -116.029 bonds (distance) P-C4' energy: -107.478 flat angles C4'-P-C4' energy: -140.840 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -196.725 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2278.850823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.850823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.504192 (E_RNA) where: Base-Base interactions energy: -1633.245 where: short stacking energy: -680.343 Base-Backbone interact. energy: -1.130 local terms energy: -652.128874 where: bonds (distance) C4'-P energy: -107.246 bonds (distance) P-C4' energy: -114.965 flat angles C4'-P-C4' energy: -139.975 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -193.298 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2234.119983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.119983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.910660 (E_RNA) where: Base-Base interactions energy: -1598.091 where: short stacking energy: -645.419 Base-Backbone interact. energy: 1.916 local terms energy: -644.735222 where: bonds (distance) C4'-P energy: -114.644 bonds (distance) P-C4' energy: -112.247 flat angles C4'-P-C4' energy: -140.057 flat angles P-C4'-P energy: -87.871 tors. eta vs tors. theta energy: -189.916 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2114.288349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.288349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.777313 (E_RNA) where: Base-Base interactions energy: -1555.929 where: short stacking energy: -628.821 Base-Backbone interact. energy: -1.633 local terms energy: -563.215866 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -105.149 flat angles C4'-P-C4' energy: -131.409 flat angles P-C4'-P energy: -67.714 tors. eta vs tors. theta energy: -179.710 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -2084.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.185197 (E_RNA) where: Base-Base interactions energy: -1490.256 where: short stacking energy: -583.108 Base-Backbone interact. energy: 1.766 local terms energy: -605.695200 where: bonds (distance) C4'-P energy: -102.985 bonds (distance) P-C4' energy: -106.733 flat angles C4'-P-C4' energy: -119.059 flat angles P-C4'-P energy: -98.694 tors. eta vs tors. theta energy: -178.225 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1972.619976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.619976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.968979 (E_RNA) where: Base-Base interactions energy: -1413.932 where: short stacking energy: -571.380 Base-Backbone interact. energy: -3.287 local terms energy: -565.750327 where: bonds (distance) C4'-P energy: -100.380 bonds (distance) P-C4' energy: -85.034 flat angles C4'-P-C4' energy: -126.531 flat angles P-C4'-P energy: -82.374 tors. eta vs tors. theta energy: -171.431 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2562.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.811503 (E_RNA) where: Base-Base interactions energy: -1827.294 where: short stacking energy: -760.737 Base-Backbone interact. energy: -0.584 local terms energy: -736.932996 where: bonds (distance) C4'-P energy: -138.565 bonds (distance) P-C4' energy: -130.313 flat angles C4'-P-C4' energy: -148.069 flat angles P-C4'-P energy: -106.874 tors. eta vs tors. theta energy: -213.111 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: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2532.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.349291 (E_RNA) where: Base-Base interactions energy: -1820.145 where: short stacking energy: -734.326 Base-Backbone interact. energy: -4.386 local terms energy: -712.818613 where: bonds (distance) C4'-P energy: -119.569 bonds (distance) P-C4' energy: -131.033 flat angles C4'-P-C4' energy: -146.289 flat angles P-C4'-P energy: -104.074 tors. eta vs tors. theta energy: -211.854 Dist. restrs. and SS energy: 4.544 (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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2434.330752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.330752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.336629 (E_RNA) where: Base-Base interactions energy: -1741.000 where: short stacking energy: -721.521 Base-Backbone interact. energy: -2.272 local terms energy: -693.064999 where: bonds (distance) C4'-P energy: -115.693 bonds (distance) P-C4' energy: -109.283 flat angles C4'-P-C4' energy: -159.237 flat angles P-C4'-P energy: -100.982 tors. eta vs tors. theta energy: -207.869 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2407.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.863530 (E_RNA) where: Base-Base interactions energy: -1706.754 where: short stacking energy: -712.610 Base-Backbone interact. energy: 1.038 local terms energy: -706.147624 where: bonds (distance) C4'-P energy: -120.787 bonds (distance) P-C4' energy: -130.432 flat angles C4'-P-C4' energy: -132.462 flat angles P-C4'-P energy: -107.878 tors. eta vs tors. theta energy: -214.589 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2355.750406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.750406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.312357 (E_RNA) where: Base-Base interactions energy: -1670.908 where: short stacking energy: -686.303 Base-Backbone interact. energy: -0.872 local terms energy: -687.531956 where: bonds (distance) C4'-P energy: -122.183 bonds (distance) P-C4' energy: -134.906 flat angles C4'-P-C4' energy: -139.439 flat angles P-C4'-P energy: -92.523 tors. eta vs tors. theta energy: -198.481 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2264.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.771453 (E_RNA) where: Base-Base interactions energy: -1613.949 where: short stacking energy: -666.175 Base-Backbone interact. energy: -2.452 local terms energy: -651.370005 where: bonds (distance) C4'-P energy: -115.555 bonds (distance) P-C4' energy: -128.538 flat angles C4'-P-C4' energy: -132.022 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -196.740 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2226.282132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.282132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.201937 (E_RNA) where: Base-Base interactions energy: -1604.287 where: short stacking energy: -654.153 Base-Backbone interact. energy: -3.807 local terms energy: -622.108271 where: bonds (distance) C4'-P energy: -113.308 bonds (distance) P-C4' energy: -100.562 flat angles C4'-P-C4' energy: -141.066 flat angles P-C4'-P energy: -87.388 tors. eta vs tors. theta energy: -179.784 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2111.896174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.896174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.640957 (E_RNA) where: Base-Base interactions energy: -1532.095 where: short stacking energy: -612.674 Base-Backbone interact. energy: -1.949 local terms energy: -586.596736 where: bonds (distance) C4'-P energy: -102.489 bonds (distance) P-C4' energy: -112.650 flat angles C4'-P-C4' energy: -122.392 flat angles P-C4'-P energy: -74.698 tors. eta vs tors. theta energy: -174.367 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2045.736234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.736234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.686963 (E_RNA) where: Base-Base interactions energy: -1465.903 where: short stacking energy: -617.453 Base-Backbone interact. energy: -1.704 local terms energy: -588.079701 where: bonds (distance) C4'-P energy: -93.913 bonds (distance) P-C4' energy: -95.600 flat angles C4'-P-C4' energy: -139.571 flat angles P-C4'-P energy: -79.347 tors. eta vs tors. theta energy: -179.649 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1983.357755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.357755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.056844 (E_RNA) where: Base-Base interactions energy: -1446.175 where: short stacking energy: -589.659 Base-Backbone interact. energy: -3.199 local terms energy: -543.683588 where: bonds (distance) C4'-P energy: -85.490 bonds (distance) P-C4' energy: -103.588 flat angles C4'-P-C4' energy: -122.934 flat angles P-C4'-P energy: -73.901 tors. eta vs tors. theta energy: -157.771 Dist. restrs. and SS energy: 9.699 (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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2547.292173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.292173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.368741 (E_RNA) where: Base-Base interactions energy: -1812.548 where: short stacking energy: -760.465 Base-Backbone interact. energy: -1.480 local terms energy: -735.340726 where: bonds (distance) C4'-P energy: -123.996 bonds (distance) P-C4' energy: -129.796 flat angles C4'-P-C4' energy: -159.333 flat angles P-C4'-P energy: -101.686 tors. eta vs tors. theta energy: -220.531 Dist. restrs. and SS energy: 2.077 (S_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: 58 Temperature: 0.950000 Total energy: -2507.596503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.596503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.719246 (E_RNA) where: Base-Base interactions energy: -1811.642 where: short stacking energy: -735.644 Base-Backbone interact. energy: -4.435 local terms energy: -694.642305 where: bonds (distance) C4'-P energy: -133.946 bonds (distance) P-C4' energy: -131.181 flat angles C4'-P-C4' energy: -136.900 flat angles P-C4'-P energy: -89.440 tors. eta vs tors. theta energy: -203.175 Dist. restrs. and SS energy: 3.123 (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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2442.091977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.091977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.760192 (E_RNA) where: Base-Base interactions energy: -1755.322 where: short stacking energy: -730.395 Base-Backbone interact. energy: -1.440 local terms energy: -686.998632 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -120.957 flat angles C4'-P-C4' energy: -143.578 flat angles P-C4'-P energy: -91.828 tors. eta vs tors. theta energy: -203.152 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2403.256577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.256577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.473430 (E_RNA) where: Base-Base interactions energy: -1716.267 where: short stacking energy: -740.088 Base-Backbone interact. energy: -2.580 local terms energy: -688.626058 where: bonds (distance) C4'-P energy: -126.936 bonds (distance) P-C4' energy: -108.483 flat angles C4'-P-C4' energy: -145.280 flat angles P-C4'-P energy: -90.114 tors. eta vs tors. theta energy: -217.812 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2332.968437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.968437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.404499 (E_RNA) where: Base-Base interactions energy: -1641.846 where: short stacking energy: -693.192 Base-Backbone interact. energy: -0.207 local terms energy: -694.350772 where: bonds (distance) C4'-P energy: -122.425 bonds (distance) P-C4' energy: -123.603 flat angles C4'-P-C4' energy: -146.965 flat angles P-C4'-P energy: -98.069 tors. eta vs tors. theta energy: -203.289 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2245.626595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.626595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.919185 (E_RNA) where: Base-Base interactions energy: -1639.903 where: short stacking energy: -669.870 Base-Backbone interact. energy: -1.866 local terms energy: -610.150612 where: bonds (distance) C4'-P energy: -119.661 bonds (distance) P-C4' energy: -98.676 flat angles C4'-P-C4' energy: -127.425 flat angles P-C4'-P energy: -76.223 tors. eta vs tors. theta energy: -188.166 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2195.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.755534 (E_RNA) where: Base-Base interactions energy: -1583.966 where: short stacking energy: -633.591 Base-Backbone interact. energy: 3.336 local terms energy: -619.125296 where: bonds (distance) C4'-P energy: -96.236 bonds (distance) P-C4' energy: -120.418 flat angles C4'-P-C4' energy: -141.954 flat angles P-C4'-P energy: -88.671 tors. eta vs tors. theta energy: -171.846 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2208.658410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.658410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.035759 (E_RNA) where: Base-Base interactions energy: -1609.981 where: short stacking energy: -656.883 Base-Backbone interact. energy: -1.780 local terms energy: -608.274239 where: bonds (distance) C4'-P energy: -109.160 bonds (distance) P-C4' energy: -121.374 flat angles C4'-P-C4' energy: -129.410 flat angles P-C4'-P energy: -70.090 tors. eta vs tors. theta energy: -178.241 Dist. restrs. and SS energy: 11.377 (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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -2034.032900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.032900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.536788 (E_RNA) where: Base-Base interactions energy: -1477.939 where: short stacking energy: -585.534 Base-Backbone interact. energy: -2.725 local terms energy: -559.872361 where: bonds (distance) C4'-P energy: -76.513 bonds (distance) P-C4' energy: -105.503 flat angles C4'-P-C4' energy: -130.472 flat angles P-C4'-P energy: -71.039 tors. eta vs tors. theta energy: -176.345 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1928.907882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.907882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.705792 (E_RNA) where: Base-Base interactions energy: -1427.652 where: short stacking energy: -588.062 Base-Backbone interact. energy: 5.012 local terms energy: -525.065530 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -107.970 flat angles C4'-P-C4' energy: -126.782 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -161.075 Dist. restrs. and SS energy: 18.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2536.907218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.907218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.790191 (E_RNA) where: Base-Base interactions energy: -1789.273 where: short stacking energy: -764.730 Base-Backbone interact. energy: -1.707 local terms energy: -748.810678 where: bonds (distance) C4'-P energy: -124.323 bonds (distance) P-C4' energy: -134.371 flat angles C4'-P-C4' energy: -157.477 flat angles P-C4'-P energy: -111.077 tors. eta vs tors. theta energy: -221.562 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2497.152213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.152213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.654949 (E_RNA) where: Base-Base interactions energy: -1775.977 where: short stacking energy: -729.534 Base-Backbone interact. energy: -4.555 local terms energy: -720.122422 where: bonds (distance) C4'-P energy: -136.639 bonds (distance) P-C4' energy: -133.985 flat angles C4'-P-C4' energy: -142.820 flat angles P-C4'-P energy: -96.389 tors. eta vs tors. theta energy: -210.289 Dist. restrs. and SS energy: 3.503 (S_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: 59 Temperature: 1.000000 Total energy: -2422.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.659867 (E_RNA) where: Base-Base interactions energy: -1757.321 where: short stacking energy: -710.226 Base-Backbone interact. energy: -1.811 local terms energy: -666.527778 where: bonds (distance) C4'-P energy: -126.278 bonds (distance) P-C4' energy: -113.038 flat angles C4'-P-C4' energy: -137.188 flat angles P-C4'-P energy: -90.836 tors. eta vs tors. theta energy: -199.189 Dist. restrs. and SS energy: 2.848 (S_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: 59 Temperature: 1.050000 Total energy: -2396.936251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.936251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.823216 (E_RNA) where: Base-Base interactions energy: -1706.095 where: short stacking energy: -743.437 Base-Backbone interact. energy: -0.859 local terms energy: -693.869309 where: bonds (distance) C4'-P energy: -117.959 bonds (distance) P-C4' energy: -111.440 flat angles C4'-P-C4' energy: -143.040 flat angles P-C4'-P energy: -105.881 tors. eta vs tors. theta energy: -215.549 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2326.340129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.340129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.495887 (E_RNA) where: Base-Base interactions energy: -1660.523 where: short stacking energy: -663.837 Base-Backbone interact. energy: 1.215 local terms energy: -670.187509 where: bonds (distance) C4'-P energy: -116.185 bonds (distance) P-C4' energy: -111.534 flat angles C4'-P-C4' energy: -154.055 flat angles P-C4'-P energy: -90.868 tors. eta vs tors. theta energy: -197.545 Dist. restrs. and SS energy: 3.156 (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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2295.620321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.620321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.436973 (E_RNA) where: Base-Base interactions energy: -1670.123 where: short stacking energy: -698.326 Base-Backbone interact. energy: 0.596 local terms energy: -629.909828 where: bonds (distance) C4'-P energy: -103.888 bonds (distance) P-C4' energy: -111.192 flat angles C4'-P-C4' energy: -136.424 flat angles P-C4'-P energy: -78.394 tors. eta vs tors. theta energy: -200.012 Dist. restrs. and SS energy: 3.817 (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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2243.038776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.038776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.420773 (E_RNA) where: Base-Base interactions energy: -1620.279 where: short stacking energy: -664.200 Base-Backbone interact. energy: -3.065 local terms energy: -625.076580 where: bonds (distance) C4'-P energy: -112.744 bonds (distance) P-C4' energy: -113.226 flat angles C4'-P-C4' energy: -124.162 flat angles P-C4'-P energy: -86.626 tors. eta vs tors. theta energy: -188.318 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2190.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.044779 (E_RNA) where: Base-Base interactions energy: -1557.909 where: short stacking energy: -656.890 Base-Backbone interact. energy: -1.290 local terms energy: -639.845195 where: bonds (distance) C4'-P energy: -113.526 bonds (distance) P-C4' energy: -126.285 flat angles C4'-P-C4' energy: -122.609 flat angles P-C4'-P energy: -85.820 tors. eta vs tors. theta energy: -191.605 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -2029.085165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.085165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.393628 (E_RNA) where: Base-Base interactions energy: -1488.806 where: short stacking energy: -596.416 Base-Backbone interact. energy: -2.588 local terms energy: -544.999389 where: bonds (distance) C4'-P energy: -93.635 bonds (distance) P-C4' energy: -91.517 flat angles C4'-P-C4' energy: -116.814 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -176.159 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1991.502353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.502353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.287090 (E_RNA) where: Base-Base interactions energy: -1447.303 where: short stacking energy: -587.087 Base-Backbone interact. energy: 0.060 local terms energy: -560.044015 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -113.670 flat angles C4'-P-C4' energy: -114.417 flat angles P-C4'-P energy: -78.547 tors. eta vs tors. theta energy: -163.812 Dist. restrs. and SS energy: 15.785 (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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2550.045898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.045898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.287483 (E_RNA) where: Base-Base interactions energy: -1827.610 where: short stacking energy: -757.341 Base-Backbone interact. energy: -3.250 local terms energy: -721.427258 where: bonds (distance) C4'-P energy: -138.675 bonds (distance) P-C4' energy: -121.658 flat angles C4'-P-C4' energy: -151.771 flat angles P-C4'-P energy: -98.130 tors. eta vs tors. theta energy: -211.194 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2523.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.809508 (E_RNA) where: Base-Base interactions energy: -1817.607 where: short stacking energy: -746.324 Base-Backbone interact. energy: -4.461 local terms energy: -703.741425 where: bonds (distance) C4'-P energy: -123.053 bonds (distance) P-C4' energy: -117.856 flat angles C4'-P-C4' energy: -139.586 flat angles P-C4'-P energy: -101.126 tors. eta vs tors. theta energy: -222.121 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2420.772793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.772793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.398293 (E_RNA) where: Base-Base interactions energy: -1752.873 where: short stacking energy: -709.653 Base-Backbone interact. energy: -4.921 local terms energy: -665.604409 where: bonds (distance) C4'-P energy: -118.741 bonds (distance) P-C4' energy: -127.544 flat angles C4'-P-C4' energy: -144.113 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -193.674 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2369.089819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.089819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.759719 (E_RNA) where: Base-Base interactions energy: -1682.793 where: short stacking energy: -705.182 Base-Backbone interact. energy: -0.827 local terms energy: -689.139871 where: bonds (distance) C4'-P energy: -121.619 bonds (distance) P-C4' energy: -128.423 flat angles C4'-P-C4' energy: -139.358 flat angles P-C4'-P energy: -96.792 tors. eta vs tors. theta energy: -202.948 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2345.767314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.767314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.245745 (E_RNA) where: Base-Base interactions energy: -1698.113 where: short stacking energy: -674.842 Base-Backbone interact. energy: 0.224 local terms energy: -650.356607 where: bonds (distance) C4'-P energy: -109.762 bonds (distance) P-C4' energy: -124.234 flat angles C4'-P-C4' energy: -140.097 flat angles P-C4'-P energy: -82.371 tors. eta vs tors. theta energy: -193.892 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2308.013739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.013739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.414944 (E_RNA) where: Base-Base interactions energy: -1636.983 where: short stacking energy: -699.160 Base-Backbone interact. energy: -1.887 local terms energy: -673.544391 where: bonds (distance) C4'-P energy: -119.001 bonds (distance) P-C4' energy: -118.436 flat angles C4'-P-C4' energy: -141.002 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -201.298 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2229.614469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.614469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.922056 (E_RNA) where: Base-Base interactions energy: -1592.448 where: short stacking energy: -660.600 Base-Backbone interact. energy: -1.764 local terms energy: -639.709503 where: bonds (distance) C4'-P energy: -111.575 bonds (distance) P-C4' energy: -114.637 flat angles C4'-P-C4' energy: -132.896 flat angles P-C4'-P energy: -91.389 tors. eta vs tors. theta energy: -189.213 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2208.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.485598 (E_RNA) where: Base-Base interactions energy: -1601.317 where: short stacking energy: -661.039 Base-Backbone interact. energy: 1.113 local terms energy: -616.281131 where: bonds (distance) C4'-P energy: -114.318 bonds (distance) P-C4' energy: -91.449 flat angles C4'-P-C4' energy: -139.532 flat angles P-C4'-P energy: -75.456 tors. eta vs tors. theta energy: -195.526 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -2019.581564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.581564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.465903 (E_RNA) where: Base-Base interactions energy: -1460.008 where: short stacking energy: -596.505 Base-Backbone interact. energy: 0.837 local terms energy: -578.294863 where: bonds (distance) C4'-P energy: -93.527 bonds (distance) P-C4' energy: -106.056 flat angles C4'-P-C4' energy: -124.594 flat angles P-C4'-P energy: -88.204 tors. eta vs tors. theta energy: -165.913 Dist. restrs. and SS energy: 17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1969.796441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.796441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.025065 (E_RNA) where: Base-Base interactions energy: -1436.539 where: short stacking energy: -576.329 Base-Backbone interact. energy: -1.872 local terms energy: -542.614182 where: bonds (distance) C4'-P energy: -88.982 bonds (distance) P-C4' energy: -91.322 flat angles C4'-P-C4' energy: -110.614 flat angles P-C4'-P energy: -85.486 tors. eta vs tors. theta energy: -166.211 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2570.050768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.050768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.137509 (E_RNA) where: Base-Base interactions energy: -1849.628 where: short stacking energy: -728.704 Base-Backbone interact. energy: -1.239 local terms energy: -721.270005 where: bonds (distance) C4'-P energy: -131.688 bonds (distance) P-C4' energy: -130.205 flat angles C4'-P-C4' energy: -143.597 flat angles P-C4'-P energy: -104.887 tors. eta vs tors. theta energy: -210.893 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: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2495.187747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.187747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.769572 (E_RNA) where: Base-Base interactions energy: -1798.335 where: short stacking energy: -729.028 Base-Backbone interact. energy: -3.053 local terms energy: -695.380962 where: bonds (distance) C4'-P energy: -128.677 bonds (distance) P-C4' energy: -104.280 flat angles C4'-P-C4' energy: -143.529 flat angles P-C4'-P energy: -103.375 tors. eta vs tors. theta energy: -215.520 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2428.505266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.505266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.404779 (E_RNA) where: Base-Base interactions energy: -1756.557 where: short stacking energy: -734.415 Base-Backbone interact. energy: 0.897 local terms energy: -674.744898 where: bonds (distance) C4'-P energy: -119.322 bonds (distance) P-C4' energy: -101.292 flat angles C4'-P-C4' energy: -150.479 flat angles P-C4'-P energy: -102.709 tors. eta vs tors. theta energy: -200.943 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2387.619229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.619229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.288774 (E_RNA) where: Base-Base interactions energy: -1715.181 where: short stacking energy: -720.842 Base-Backbone interact. energy: -2.599 local terms energy: -673.509236 where: bonds (distance) C4'-P energy: -127.023 bonds (distance) P-C4' energy: -111.569 flat angles C4'-P-C4' energy: -139.944 flat angles P-C4'-P energy: -94.162 tors. eta vs tors. theta energy: -200.811 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2322.816133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.816133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.029231 (E_RNA) where: Base-Base interactions energy: -1661.948 where: short stacking energy: -691.113 Base-Backbone interact. energy: -4.829 local terms energy: -658.252761 where: bonds (distance) C4'-P energy: -119.039 bonds (distance) P-C4' energy: -108.505 flat angles C4'-P-C4' energy: -138.959 flat angles P-C4'-P energy: -80.888 tors. eta vs tors. theta energy: -210.861 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2297.164858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.164858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.680396 (E_RNA) where: Base-Base interactions energy: -1646.922 where: short stacking energy: -698.429 Base-Backbone interact. energy: -0.516 local terms energy: -655.242541 where: bonds (distance) C4'-P energy: -114.609 bonds (distance) P-C4' energy: -100.296 flat angles C4'-P-C4' energy: -143.789 flat angles P-C4'-P energy: -96.248 tors. eta vs tors. theta energy: -200.301 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2211.983766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.983766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.092000 (E_RNA) where: Base-Base interactions energy: -1575.117 where: short stacking energy: -635.809 Base-Backbone interact. energy: -1.842 local terms energy: -643.133018 where: bonds (distance) C4'-P energy: -117.137 bonds (distance) P-C4' energy: -109.231 flat angles C4'-P-C4' energy: -129.420 flat angles P-C4'-P energy: -92.265 tors. eta vs tors. theta energy: -195.081 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2132.765805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.765805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.939191 (E_RNA) where: Base-Base interactions energy: -1558.212 where: short stacking energy: -625.402 Base-Backbone interact. energy: -2.357 local terms energy: -577.369602 where: bonds (distance) C4'-P energy: -93.160 bonds (distance) P-C4' energy: -102.057 flat angles C4'-P-C4' energy: -129.224 flat angles P-C4'-P energy: -69.382 tors. eta vs tors. theta energy: -183.546 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2028.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.264837 (E_RNA) where: Base-Base interactions energy: -1460.381 where: short stacking energy: -581.155 Base-Backbone interact. energy: -0.419 local terms energy: -580.464063 where: bonds (distance) C4'-P energy: -100.745 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -130.339 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -168.900 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1928.452820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.452820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.586911 (E_RNA) where: Base-Base interactions energy: -1388.201 where: short stacking energy: -566.450 Base-Backbone interact. energy: -0.729 local terms energy: -550.656667 where: bonds (distance) C4'-P energy: -91.816 bonds (distance) P-C4' energy: -96.645 flat angles C4'-P-C4' energy: -110.861 flat angles P-C4'-P energy: -81.215 tors. eta vs tors. theta energy: -170.119 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2569.557560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.557560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.060887 (E_RNA) where: Base-Base interactions energy: -1859.655 where: short stacking energy: -764.289 Base-Backbone interact. energy: -1.156 local terms energy: -710.249832 where: bonds (distance) C4'-P energy: -112.833 bonds (distance) P-C4' energy: -143.931 flat angles C4'-P-C4' energy: -148.007 flat angles P-C4'-P energy: -93.221 tors. eta vs tors. theta energy: -212.258 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2490.419317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.419317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.451334 (E_RNA) where: Base-Base interactions energy: -1778.979 where: short stacking energy: -717.471 Base-Backbone interact. energy: -3.150 local terms energy: -710.322227 where: bonds (distance) C4'-P energy: -112.823 bonds (distance) P-C4' energy: -129.408 flat angles C4'-P-C4' energy: -147.574 flat angles P-C4'-P energy: -104.336 tors. eta vs tors. theta energy: -216.180 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2448.252922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.252922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.207554 (E_RNA) where: Base-Base interactions energy: -1746.053 where: short stacking energy: -731.947 Base-Backbone interact. energy: -2.392 local terms energy: -702.762846 where: bonds (distance) C4'-P energy: -111.049 bonds (distance) P-C4' energy: -122.264 flat angles C4'-P-C4' energy: -145.033 flat angles P-C4'-P energy: -111.275 tors. eta vs tors. theta energy: -213.142 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2391.597204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.597204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.527300 (E_RNA) where: Base-Base interactions energy: -1720.282 where: short stacking energy: -726.869 Base-Backbone interact. energy: 1.098 local terms energy: -676.343573 where: bonds (distance) C4'-P energy: -119.230 bonds (distance) P-C4' energy: -121.812 flat angles C4'-P-C4' energy: -141.365 flat angles P-C4'-P energy: -99.069 tors. eta vs tors. theta energy: -194.868 Dist. restrs. and SS energy: 3.930 (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: 62 Temperature: 1.100000 Total energy: -2366.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.458978 (E_RNA) where: Base-Base interactions energy: -1730.566 where: short stacking energy: -708.259 Base-Backbone interact. energy: 0.143 local terms energy: -639.036063 where: bonds (distance) C4'-P energy: -104.675 bonds (distance) P-C4' energy: -96.815 flat angles C4'-P-C4' energy: -141.869 flat angles P-C4'-P energy: -94.003 tors. eta vs tors. theta energy: -201.674 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2291.664473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.664473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.873176 (E_RNA) where: Base-Base interactions energy: -1609.375 where: short stacking energy: -675.296 Base-Backbone interact. energy: -2.074 local terms energy: -685.424377 where: bonds (distance) C4'-P energy: -122.454 bonds (distance) P-C4' energy: -129.119 flat angles C4'-P-C4' energy: -146.291 flat angles P-C4'-P energy: -88.723 tors. eta vs tors. theta energy: -198.837 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2244.315527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.495898 (E_RNA) where: Base-Base interactions energy: -1619.792 where: short stacking energy: -668.041 Base-Backbone interact. energy: -0.252 local terms energy: -631.451764 where: bonds (distance) C4'-P energy: -114.423 bonds (distance) P-C4' energy: -91.031 flat angles C4'-P-C4' energy: -120.461 flat angles P-C4'-P energy: -106.113 tors. eta vs tors. theta energy: -199.424 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2117.030892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.442231 (E_RNA) where: Base-Base interactions energy: -1523.494 where: short stacking energy: -650.715 Base-Backbone interact. energy: -4.705 local terms energy: -595.243345 where: bonds (distance) C4'-P energy: -102.750 bonds (distance) P-C4' energy: -84.351 flat angles C4'-P-C4' energy: -138.323 flat angles P-C4'-P energy: -89.898 tors. eta vs tors. theta energy: -179.920 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2007.565377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.565377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.220799 (E_RNA) where: Base-Base interactions energy: -1462.038 where: short stacking energy: -595.238 Base-Backbone interact. energy: 2.065 local terms energy: -558.248447 where: bonds (distance) C4'-P energy: -99.931 bonds (distance) P-C4' energy: -95.316 flat angles C4'-P-C4' energy: -123.383 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -174.983 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1930.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.280006 (E_RNA) where: Base-Base interactions energy: -1408.464 where: short stacking energy: -582.055 Base-Backbone interact. energy: 2.653 local terms energy: -534.468712 where: bonds (distance) C4'-P energy: -79.583 bonds (distance) P-C4' energy: -115.864 flat angles C4'-P-C4' energy: -102.268 flat angles P-C4'-P energy: -60.813 tors. eta vs tors. theta energy: -175.942 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2586.105551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.105551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.025822 (E_RNA) where: Base-Base interactions energy: -1847.202 where: short stacking energy: -769.721 Base-Backbone interact. energy: -0.897 local terms energy: -739.926762 where: bonds (distance) C4'-P energy: -134.723 bonds (distance) P-C4' energy: -126.440 flat angles C4'-P-C4' energy: -155.701 flat angles P-C4'-P energy: -104.752 tors. eta vs tors. theta energy: -218.311 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2490.682735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.682735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.561581 (E_RNA) where: Base-Base interactions energy: -1796.778 where: short stacking energy: -737.127 Base-Backbone interact. energy: -2.277 local terms energy: -694.506719 where: bonds (distance) C4'-P energy: -117.484 bonds (distance) P-C4' energy: -127.646 flat angles C4'-P-C4' energy: -138.772 flat angles P-C4'-P energy: -99.419 tors. eta vs tors. theta energy: -211.187 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2448.851725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.851725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.699865 (E_RNA) where: Base-Base interactions energy: -1772.329 where: short stacking energy: -730.217 Base-Backbone interact. energy: -4.044 local terms energy: -675.327302 where: bonds (distance) C4'-P energy: -127.114 bonds (distance) P-C4' energy: -108.512 flat angles C4'-P-C4' energy: -151.693 flat angles P-C4'-P energy: -72.575 tors. eta vs tors. theta energy: -215.433 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2383.389480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.440296 (E_RNA) where: Base-Base interactions energy: -1735.479 where: short stacking energy: -710.706 Base-Backbone interact. energy: -3.395 local terms energy: -646.565846 where: bonds (distance) C4'-P energy: -116.623 bonds (distance) P-C4' energy: -103.426 flat angles C4'-P-C4' energy: -140.789 flat angles P-C4'-P energy: -80.929 tors. eta vs tors. theta energy: -204.798 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2322.788394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.788394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.385705 (E_RNA) where: Base-Base interactions energy: -1652.948 where: short stacking energy: -678.085 Base-Backbone interact. energy: -2.606 local terms energy: -670.831130 where: bonds (distance) C4'-P energy: -123.877 bonds (distance) P-C4' energy: -114.133 flat angles C4'-P-C4' energy: -139.839 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -195.933 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2306.007422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.007422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.428237 (E_RNA) where: Base-Base interactions energy: -1670.156 where: short stacking energy: -664.982 Base-Backbone interact. energy: -2.896 local terms energy: -637.376691 where: bonds (distance) C4'-P energy: -113.123 bonds (distance) P-C4' energy: -102.499 flat angles C4'-P-C4' energy: -129.589 flat angles P-C4'-P energy: -87.180 tors. eta vs tors. theta energy: -204.985 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2294.942056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.942056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.676332 (E_RNA) where: Base-Base interactions energy: -1654.195 where: short stacking energy: -678.721 Base-Backbone interact. energy: -0.405 local terms energy: -643.076106 where: bonds (distance) C4'-P energy: -108.444 bonds (distance) P-C4' energy: -118.387 flat angles C4'-P-C4' energy: -134.874 flat angles P-C4'-P energy: -90.640 tors. eta vs tors. theta energy: -190.731 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2108.145217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.145217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.867886 (E_RNA) where: Base-Base interactions energy: -1515.025 where: short stacking energy: -617.520 Base-Backbone interact. energy: -2.405 local terms energy: -598.437636 where: bonds (distance) C4'-P energy: -116.364 bonds (distance) P-C4' energy: -113.371 flat angles C4'-P-C4' energy: -130.060 flat angles P-C4'-P energy: -77.917 tors. eta vs tors. theta energy: -160.726 Dist. restrs. and SS energy: 7.723 (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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2008.097332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.097332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.635876 (E_RNA) where: Base-Base interactions energy: -1489.688 where: short stacking energy: -597.807 Base-Backbone interact. energy: -1.289 local terms energy: -528.659455 where: bonds (distance) C4'-P energy: -103.424 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -119.272 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -175.434 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1968.216629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.216629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.730974 (E_RNA) where: Base-Base interactions energy: -1437.315 where: short stacking energy: -594.072 Base-Backbone interact. energy: -0.805 local terms energy: -539.611599 where: bonds (distance) C4'-P energy: -101.672 bonds (distance) P-C4' energy: -84.628 flat angles C4'-P-C4' energy: -113.430 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -166.128 Dist. restrs. and SS energy: 9.514 (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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2610.003518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.003518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.448444 (E_RNA) where: Base-Base interactions energy: -1879.370 where: short stacking energy: -794.481 Base-Backbone interact. energy: -1.883 local terms energy: -730.195053 where: bonds (distance) C4'-P energy: -125.918 bonds (distance) P-C4' energy: -121.446 flat angles C4'-P-C4' energy: -150.935 flat angles P-C4'-P energy: -107.199 tors. eta vs tors. theta energy: -224.697 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2497.131101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.131101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.041456 (E_RNA) where: Base-Base interactions energy: -1770.321 where: short stacking energy: -723.063 Base-Backbone interact. energy: -1.275 local terms energy: -729.446126 where: bonds (distance) C4'-P energy: -132.227 bonds (distance) P-C4' energy: -128.046 flat angles C4'-P-C4' energy: -146.214 flat angles P-C4'-P energy: -109.413 tors. eta vs tors. theta energy: -213.546 Dist. restrs. and SS energy: 3.910 (S_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: 64 Temperature: 1.000000 Total energy: -2432.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.637741 (E_RNA) where: Base-Base interactions energy: -1732.500 where: short stacking energy: -722.062 Base-Backbone interact. energy: -1.695 local terms energy: -701.443187 where: bonds (distance) C4'-P energy: -115.004 bonds (distance) P-C4' energy: -122.916 flat angles C4'-P-C4' energy: -155.193 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -207.399 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2377.453020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.453020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.816375 (E_RNA) where: Base-Base interactions energy: -1715.729 where: short stacking energy: -711.224 Base-Backbone interact. energy: -2.404 local terms energy: -662.682893 where: bonds (distance) C4'-P energy: -127.492 bonds (distance) P-C4' energy: -115.085 flat angles C4'-P-C4' energy: -132.414 flat angles P-C4'-P energy: -86.731 tors. eta vs tors. theta energy: -200.961 Dist. restrs. and SS energy: 3.363 (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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2299.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.180219 (E_RNA) where: Base-Base interactions energy: -1680.625 where: short stacking energy: -665.225 Base-Backbone interact. energy: -2.272 local terms energy: -621.282748 where: bonds (distance) C4'-P energy: -98.845 bonds (distance) P-C4' energy: -122.782 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -84.492 tors. eta vs tors. theta energy: -192.330 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2258.590461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.590461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.365409 (E_RNA) where: Base-Base interactions energy: -1648.541 where: short stacking energy: -662.856 Base-Backbone interact. energy: 0.268 local terms energy: -614.092564 where: bonds (distance) C4'-P energy: -114.009 bonds (distance) P-C4' energy: -100.791 flat angles C4'-P-C4' energy: -121.452 flat angles P-C4'-P energy: -91.097 tors. eta vs tors. theta energy: -186.743 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2227.942763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.942763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.541719 (E_RNA) where: Base-Base interactions energy: -1606.275 where: short stacking energy: -636.743 Base-Backbone interact. energy: -3.391 local terms energy: -621.875385 where: bonds (distance) C4'-P energy: -122.845 bonds (distance) P-C4' energy: -108.413 flat angles C4'-P-C4' energy: -134.908 flat angles P-C4'-P energy: -75.916 tors. eta vs tors. theta energy: -179.794 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2142.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.247963 (E_RNA) where: Base-Base interactions energy: -1534.731 where: short stacking energy: -660.390 Base-Backbone interact. energy: -2.993 local terms energy: -612.524229 where: bonds (distance) C4'-P energy: -91.311 bonds (distance) P-C4' energy: -112.325 flat angles C4'-P-C4' energy: -132.618 flat angles P-C4'-P energy: -97.291 tors. eta vs tors. theta energy: -178.980 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2020.977315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.977315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.834261 (E_RNA) where: Base-Base interactions energy: -1444.964 where: short stacking energy: -599.409 Base-Backbone interact. energy: 4.586 local terms energy: -595.456314 where: bonds (distance) C4'-P energy: -109.637 bonds (distance) P-C4' energy: -121.007 flat angles C4'-P-C4' energy: -119.792 flat angles P-C4'-P energy: -72.257 tors. eta vs tors. theta energy: -172.763 Dist. restrs. and SS energy: 14.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1975.373521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.173123 (E_RNA) where: Base-Base interactions energy: -1444.611 where: short stacking energy: -560.023 Base-Backbone interact. energy: -3.080 local terms energy: -548.482096 where: bonds (distance) C4'-P energy: -101.811 bonds (distance) P-C4' energy: -97.576 flat angles C4'-P-C4' energy: -117.676 flat angles P-C4'-P energy: -63.421 tors. eta vs tors. theta energy: -167.999 Dist. restrs. and SS energy: 20.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2576.106829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.106829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.141455 (E_RNA) where: Base-Base interactions energy: -1836.303 where: short stacking energy: -755.653 Base-Backbone interact. energy: -2.507 local terms energy: -738.331415 where: bonds (distance) C4'-P energy: -132.546 bonds (distance) P-C4' energy: -124.106 flat angles C4'-P-C4' energy: -159.347 flat angles P-C4'-P energy: -103.192 tors. eta vs tors. theta energy: -219.141 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2492.842808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.842808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.233147 (E_RNA) where: Base-Base interactions energy: -1794.212 where: short stacking energy: -739.442 Base-Backbone interact. energy: -3.616 local terms energy: -697.404677 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -137.216 flat angles C4'-P-C4' energy: -140.829 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -215.226 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2432.290829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.290829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.144038 (E_RNA) where: Base-Base interactions energy: -1736.400 where: short stacking energy: -709.281 Base-Backbone interact. energy: -2.222 local terms energy: -698.521811 where: bonds (distance) C4'-P energy: -117.213 bonds (distance) P-C4' energy: -128.027 flat angles C4'-P-C4' energy: -139.473 flat angles P-C4'-P energy: -97.959 tors. eta vs tors. theta energy: -215.849 Dist. restrs. and SS energy: 4.853 (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: 65 Temperature: 1.050000 Total energy: -2384.293151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.293151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.539430 (E_RNA) where: Base-Base interactions energy: -1691.606 where: short stacking energy: -695.303 Base-Backbone interact. energy: -3.340 local terms energy: -692.593764 where: bonds (distance) C4'-P energy: -122.318 bonds (distance) P-C4' energy: -123.520 flat angles C4'-P-C4' energy: -148.553 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -206.830 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2364.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.648451 (E_RNA) where: Base-Base interactions energy: -1699.770 where: short stacking energy: -683.877 Base-Backbone interact. energy: -1.845 local terms energy: -667.033021 where: bonds (distance) C4'-P energy: -116.256 bonds (distance) P-C4' energy: -116.564 flat angles C4'-P-C4' energy: -141.939 flat angles P-C4'-P energy: -85.831 tors. eta vs tors. theta energy: -206.443 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2190.951339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.951339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.406754 (E_RNA) where: Base-Base interactions energy: -1562.908 where: short stacking energy: -623.549 Base-Backbone interact. energy: -2.684 local terms energy: -631.815246 where: bonds (distance) C4'-P energy: -110.505 bonds (distance) P-C4' energy: -109.340 flat angles C4'-P-C4' energy: -142.578 flat angles P-C4'-P energy: -90.839 tors. eta vs tors. theta energy: -178.554 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2190.342942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.342942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.156404 (E_RNA) where: Base-Base interactions energy: -1584.286 where: short stacking energy: -642.996 Base-Backbone interact. energy: -2.260 local terms energy: -606.610428 where: bonds (distance) C4'-P energy: -105.757 bonds (distance) P-C4' energy: -96.188 flat angles C4'-P-C4' energy: -136.650 flat angles P-C4'-P energy: -89.137 tors. eta vs tors. theta energy: -178.879 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: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2105.262141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.262141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.182717 (E_RNA) where: Base-Base interactions energy: -1521.963 where: short stacking energy: -636.088 Base-Backbone interact. energy: 3.321 local terms energy: -595.540290 where: bonds (distance) C4'-P energy: -117.218 bonds (distance) P-C4' energy: -112.163 flat angles C4'-P-C4' energy: -108.575 flat angles P-C4'-P energy: -75.240 tors. eta vs tors. theta energy: -182.345 Dist. restrs. and SS energy: 8.921 (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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1979.201403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.201403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.901403 (E_RNA) where: Base-Base interactions energy: -1426.025 where: short stacking energy: -582.773 Base-Backbone interact. energy: 5.317 local terms energy: -576.193033 where: bonds (distance) C4'-P energy: -100.949 bonds (distance) P-C4' energy: -102.603 flat angles C4'-P-C4' energy: -122.714 flat angles P-C4'-P energy: -79.715 tors. eta vs tors. theta energy: -170.212 Dist. restrs. and SS energy: 17.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1985.873310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.329361 (E_RNA) where: Base-Base interactions energy: -1481.757 where: short stacking energy: -599.099 Base-Backbone interact. energy: -1.843 local terms energy: -517.728640 where: bonds (distance) C4'-P energy: -86.647 bonds (distance) P-C4' energy: -95.802 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -69.443 tors. eta vs tors. theta energy: -168.465 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2589.238827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.238827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.162650 (E_RNA) where: Base-Base interactions energy: -1847.304 where: short stacking energy: -765.505 Base-Backbone interact. energy: -4.664 local terms energy: -739.194394 where: bonds (distance) C4'-P energy: -123.731 bonds (distance) P-C4' energy: -131.590 flat angles C4'-P-C4' energy: -153.878 flat angles P-C4'-P energy: -110.620 tors. eta vs tors. theta energy: -219.375 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2496.278210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.278210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.905009 (E_RNA) where: Base-Base interactions energy: -1755.162 where: short stacking energy: -740.201 Base-Backbone interact. energy: -0.025 local terms energy: -743.718404 where: bonds (distance) C4'-P energy: -139.464 bonds (distance) P-C4' energy: -126.395 flat angles C4'-P-C4' energy: -154.307 flat angles P-C4'-P energy: -107.270 tors. eta vs tors. theta energy: -216.282 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: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2442.527492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.527492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.745966 (E_RNA) where: Base-Base interactions energy: -1752.907 where: short stacking energy: -734.020 Base-Backbone interact. energy: -3.034 local terms energy: -689.805158 where: bonds (distance) C4'-P energy: -122.508 bonds (distance) P-C4' energy: -120.384 flat angles C4'-P-C4' energy: -138.107 flat angles P-C4'-P energy: -104.329 tors. eta vs tors. theta energy: -204.478 Dist. restrs. and SS energy: 3.218 (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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2409.457619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.457619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.312297 (E_RNA) where: Base-Base interactions energy: -1746.739 where: short stacking energy: -717.208 Base-Backbone interact. energy: 2.180 local terms energy: -667.752767 where: bonds (distance) C4'-P energy: -107.631 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -135.153 flat angles P-C4'-P energy: -100.599 tors. eta vs tors. theta energy: -209.076 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2337.451823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.451823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.073497 (E_RNA) where: Base-Base interactions energy: -1679.893 where: short stacking energy: -694.343 Base-Backbone interact. energy: -1.185 local terms energy: -659.995615 where: bonds (distance) C4'-P energy: -131.386 bonds (distance) P-C4' energy: -111.635 flat angles C4'-P-C4' energy: -132.412 flat angles P-C4'-P energy: -83.734 tors. eta vs tors. theta energy: -200.829 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2253.488273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.488273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.431269 (E_RNA) where: Base-Base interactions energy: -1637.224 where: short stacking energy: -682.189 Base-Backbone interact. energy: 0.885 local terms energy: -620.092737 where: bonds (distance) C4'-P energy: -98.339 bonds (distance) P-C4' energy: -117.667 flat angles C4'-P-C4' energy: -131.154 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -188.265 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2268.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.174195 (E_RNA) where: Base-Base interactions energy: -1629.098 where: short stacking energy: -669.687 Base-Backbone interact. energy: -2.267 local terms energy: -641.808805 where: bonds (distance) C4'-P energy: -104.823 bonds (distance) P-C4' energy: -114.172 flat angles C4'-P-C4' energy: -134.280 flat angles P-C4'-P energy: -91.026 tors. eta vs tors. theta energy: -197.507 Dist. restrs. and SS energy: 4.360 (S_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: 66 Temperature: 1.250000 Total energy: -2161.579803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.579803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.314647 (E_RNA) where: Base-Base interactions energy: -1563.909 where: short stacking energy: -631.452 Base-Backbone interact. energy: -2.702 local terms energy: -603.704488 where: bonds (distance) C4'-P energy: -101.591 bonds (distance) P-C4' energy: -105.133 flat angles C4'-P-C4' energy: -124.457 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -196.368 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1951.291868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.291868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.785346 (E_RNA) where: Base-Base interactions energy: -1378.678 where: short stacking energy: -564.816 Base-Backbone interact. energy: 5.212 local terms energy: -589.319198 where: bonds (distance) C4'-P energy: -95.021 bonds (distance) P-C4' energy: -116.624 flat angles C4'-P-C4' energy: -129.605 flat angles P-C4'-P energy: -87.190 tors. eta vs tors. theta energy: -160.879 Dist. restrs. and SS energy: 11.493 (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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1939.921179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.921179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.684118 (E_RNA) where: Base-Base interactions energy: -1386.951 where: short stacking energy: -558.406 Base-Backbone interact. energy: -1.251 local terms energy: -568.481817 where: bonds (distance) C4'-P energy: -101.994 bonds (distance) P-C4' energy: -118.371 flat angles C4'-P-C4' energy: -111.374 flat angles P-C4'-P energy: -73.682 tors. eta vs tors. theta energy: -163.061 Dist. restrs. and SS energy: 16.763 (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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2577.204660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.204660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.452300 (E_RNA) where: Base-Base interactions energy: -1854.379 where: short stacking energy: -764.224 Base-Backbone interact. energy: -0.821 local terms energy: -725.252135 where: bonds (distance) C4'-P energy: -131.821 bonds (distance) P-C4' energy: -125.929 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -102.407 tors. eta vs tors. theta energy: -216.116 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: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2506.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.268771 (E_RNA) where: Base-Base interactions energy: -1786.990 where: short stacking energy: -737.851 Base-Backbone interact. energy: 1.156 local terms energy: -724.435078 where: bonds (distance) C4'-P energy: -118.009 bonds (distance) P-C4' energy: -136.120 flat angles C4'-P-C4' energy: -150.763 flat angles P-C4'-P energy: -102.663 tors. eta vs tors. theta energy: -216.880 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2438.142992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.142992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.475362 (E_RNA) where: Base-Base interactions energy: -1746.213 where: short stacking energy: -708.771 Base-Backbone interact. energy: -2.027 local terms energy: -693.235548 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -122.579 flat angles C4'-P-C4' energy: -137.921 flat angles P-C4'-P energy: -106.564 tors. eta vs tors. theta energy: -208.389 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2383.187155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.187155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.618476 (E_RNA) where: Base-Base interactions energy: -1712.460 where: short stacking energy: -699.224 Base-Backbone interact. energy: 1.875 local terms energy: -676.032838 where: bonds (distance) C4'-P energy: -109.425 bonds (distance) P-C4' energy: -131.488 flat angles C4'-P-C4' energy: -146.512 flat angles P-C4'-P energy: -87.604 tors. eta vs tors. theta energy: -201.004 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2325.416877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.416877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.689097 (E_RNA) where: Base-Base interactions energy: -1654.084 where: short stacking energy: -676.435 Base-Backbone interact. energy: -2.164 local terms energy: -673.440308 where: bonds (distance) C4'-P energy: -119.771 bonds (distance) P-C4' energy: -112.717 flat angles C4'-P-C4' energy: -147.829 flat angles P-C4'-P energy: -86.027 tors. eta vs tors. theta energy: -207.096 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2285.427152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.427152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.694898 (E_RNA) where: Base-Base interactions energy: -1660.107 where: short stacking energy: -723.955 Base-Backbone interact. energy: -1.582 local terms energy: -627.006190 where: bonds (distance) C4'-P energy: -111.136 bonds (distance) P-C4' energy: -98.278 flat angles C4'-P-C4' energy: -134.583 flat angles P-C4'-P energy: -77.725 tors. eta vs tors. theta energy: -205.284 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2214.766042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.766042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.818253 (E_RNA) where: Base-Base interactions energy: -1597.481 where: short stacking energy: -624.003 Base-Backbone interact. energy: 0.047 local terms energy: -624.384229 where: bonds (distance) C4'-P energy: -113.066 bonds (distance) P-C4' energy: -114.420 flat angles C4'-P-C4' energy: -137.700 flat angles P-C4'-P energy: -77.111 tors. eta vs tors. theta energy: -182.087 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2136.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.721290 (E_RNA) where: Base-Base interactions energy: -1548.491 where: short stacking energy: -637.183 Base-Backbone interact. energy: -2.322 local terms energy: -590.908535 where: bonds (distance) C4'-P energy: -100.700 bonds (distance) P-C4' energy: -108.729 flat angles C4'-P-C4' energy: -120.465 flat angles P-C4'-P energy: -70.232 tors. eta vs tors. theta energy: -190.783 Dist. restrs. and SS energy: 5.114 (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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1929.298063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.298063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.734487 (E_RNA) where: Base-Base interactions energy: -1397.271 where: short stacking energy: -535.775 Base-Backbone interact. energy: -3.102 local terms energy: -544.361964 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -95.529 flat angles C4'-P-C4' energy: -120.659 flat angles P-C4'-P energy: -74.325 tors. eta vs tors. theta energy: -157.731 Dist. restrs. and SS energy: 15.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1955.893606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.893606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.990968 (E_RNA) where: Base-Base interactions energy: -1400.873 where: short stacking energy: -579.128 Base-Backbone interact. energy: 4.247 local terms energy: -579.364224 where: bonds (distance) C4'-P energy: -85.378 bonds (distance) P-C4' energy: -110.978 flat angles C4'-P-C4' energy: -129.685 flat angles P-C4'-P energy: -78.764 tors. eta vs tors. theta energy: -174.559 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2583.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.949687 (E_RNA) where: Base-Base interactions energy: -1831.307 where: short stacking energy: -750.431 Base-Backbone interact. energy: -3.575 local terms energy: -752.068443 where: bonds (distance) C4'-P energy: -140.863 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -150.053 flat angles P-C4'-P energy: -107.709 tors. eta vs tors. theta energy: -219.999 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: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2507.585440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.585440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.350553 (E_RNA) where: Base-Base interactions energy: -1774.268 where: short stacking energy: -752.017 Base-Backbone interact. energy: -2.852 local terms energy: -733.230378 where: bonds (distance) C4'-P energy: -128.588 bonds (distance) P-C4' energy: -131.400 flat angles C4'-P-C4' energy: -158.615 flat angles P-C4'-P energy: -105.815 tors. eta vs tors. theta energy: -208.813 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2458.198534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.198534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.922216 (E_RNA) where: Base-Base interactions energy: -1757.386 where: short stacking energy: -717.450 Base-Backbone interact. energy: 2.323 local terms energy: -706.859240 where: bonds (distance) C4'-P energy: -142.090 bonds (distance) P-C4' energy: -125.372 flat angles C4'-P-C4' energy: -147.978 flat angles P-C4'-P energy: -86.733 tors. eta vs tors. theta energy: -204.686 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2366.364247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.364247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.629101 (E_RNA) where: Base-Base interactions energy: -1709.891 where: short stacking energy: -683.376 Base-Backbone interact. energy: -0.705 local terms energy: -661.032904 where: bonds (distance) C4'-P energy: -123.185 bonds (distance) P-C4' energy: -110.796 flat angles C4'-P-C4' energy: -129.246 flat angles P-C4'-P energy: -94.316 tors. eta vs tors. theta energy: -203.490 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2398.220431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.220431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.362736 (E_RNA) where: Base-Base interactions energy: -1703.205 where: short stacking energy: -692.473 Base-Backbone interact. energy: -3.600 local terms energy: -696.557982 where: bonds (distance) C4'-P energy: -126.672 bonds (distance) P-C4' energy: -119.261 flat angles C4'-P-C4' energy: -142.742 flat angles P-C4'-P energy: -104.264 tors. eta vs tors. theta energy: -203.618 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2304.640953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.640953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.518187 (E_RNA) where: Base-Base interactions energy: -1647.184 where: short stacking energy: -662.200 Base-Backbone interact. energy: -1.665 local terms energy: -659.669058 where: bonds (distance) C4'-P energy: -101.554 bonds (distance) P-C4' energy: -111.253 flat angles C4'-P-C4' energy: -135.770 flat angles P-C4'-P energy: -105.676 tors. eta vs tors. theta energy: -205.417 Dist. restrs. and SS energy: 3.877 (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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2234.684465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.684465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.422778 (E_RNA) where: Base-Base interactions energy: -1595.720 where: short stacking energy: -647.551 Base-Backbone interact. energy: -2.062 local terms energy: -641.640641 where: bonds (distance) C4'-P energy: -96.237 bonds (distance) P-C4' energy: -112.524 flat angles C4'-P-C4' energy: -146.863 flat angles P-C4'-P energy: -87.272 tors. eta vs tors. theta energy: -198.745 Dist. restrs. and SS energy: 4.738 (S_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: 68 Temperature: 1.250000 Total energy: -2147.564310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.564310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.532010 (E_RNA) where: Base-Base interactions energy: -1567.253 where: short stacking energy: -645.927 Base-Backbone interact. energy: -0.649 local terms energy: -585.629782 where: bonds (distance) C4'-P energy: -110.540 bonds (distance) P-C4' energy: -82.638 flat angles C4'-P-C4' energy: -124.620 flat angles P-C4'-P energy: -83.366 tors. eta vs tors. theta energy: -184.466 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1982.562701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.562701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.808084 (E_RNA) where: Base-Base interactions energy: -1450.489 where: short stacking energy: -571.298 Base-Backbone interact. energy: -4.823 local terms energy: -542.496096 where: bonds (distance) C4'-P energy: -100.341 bonds (distance) P-C4' energy: -107.702 flat angles C4'-P-C4' energy: -121.201 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -158.241 Dist. restrs. and SS energy: 15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1926.670467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.670467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.830672 (E_RNA) where: Base-Base interactions energy: -1388.113 where: short stacking energy: -561.810 Base-Backbone interact. energy: -0.086 local terms energy: -550.632028 where: bonds (distance) C4'-P energy: -104.262 bonds (distance) P-C4' energy: -96.102 flat angles C4'-P-C4' energy: -130.563 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -155.103 Dist. restrs. and SS energy: 12.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2573.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.632314 (E_RNA) where: Base-Base interactions energy: -1843.643 where: short stacking energy: -758.163 Base-Backbone interact. energy: -3.440 local terms energy: -729.548788 where: bonds (distance) C4'-P energy: -123.541 bonds (distance) P-C4' energy: -129.893 flat angles C4'-P-C4' energy: -155.495 flat angles P-C4'-P energy: -100.858 tors. eta vs tors. theta energy: -219.761 Dist. restrs. and SS energy: 2.895 (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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2488.787641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.787641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.962781 (E_RNA) where: Base-Base interactions energy: -1762.378 where: short stacking energy: -748.198 Base-Backbone interact. energy: -2.972 local terms energy: -725.612763 where: bonds (distance) C4'-P energy: -131.947 bonds (distance) P-C4' energy: -127.657 flat angles C4'-P-C4' energy: -150.701 flat angles P-C4'-P energy: -102.626 tors. eta vs tors. theta energy: -212.681 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2465.151814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.151814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.542326 (E_RNA) where: Base-Base interactions energy: -1780.186 where: short stacking energy: -719.659 Base-Backbone interact. energy: -1.694 local terms energy: -686.662135 where: bonds (distance) C4'-P energy: -118.970 bonds (distance) P-C4' energy: -120.805 flat angles C4'-P-C4' energy: -145.370 flat angles P-C4'-P energy: -90.662 tors. eta vs tors. theta energy: -210.855 Dist. restrs. and SS energy: 3.391 (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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2403.780441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.780441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.552805 (E_RNA) where: Base-Base interactions energy: -1702.029 where: short stacking energy: -732.173 Base-Backbone interact. energy: -2.321 local terms energy: -704.202379 where: bonds (distance) C4'-P energy: -129.255 bonds (distance) P-C4' energy: -122.932 flat angles C4'-P-C4' energy: -146.623 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -212.238 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: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2331.237992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.237992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.330858 (E_RNA) where: Base-Base interactions energy: -1654.836 where: short stacking energy: -673.539 Base-Backbone interact. energy: -1.925 local terms energy: -678.570131 where: bonds (distance) C4'-P energy: -116.498 bonds (distance) P-C4' energy: -135.085 flat angles C4'-P-C4' energy: -135.969 flat angles P-C4'-P energy: -90.785 tors. eta vs tors. theta energy: -200.233 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2301.040001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.040001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.145518 (E_RNA) where: Base-Base interactions energy: -1659.082 where: short stacking energy: -698.204 Base-Backbone interact. energy: -0.903 local terms energy: -646.160098 where: bonds (distance) C4'-P energy: -103.828 bonds (distance) P-C4' energy: -107.579 flat angles C4'-P-C4' energy: -134.565 flat angles P-C4'-P energy: -93.171 tors. eta vs tors. theta energy: -207.017 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2209.982108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.982108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.787389 (E_RNA) where: Base-Base interactions energy: -1575.227 where: short stacking energy: -658.385 Base-Backbone interact. energy: 0.164 local terms energy: -638.723861 where: bonds (distance) C4'-P energy: -107.130 bonds (distance) P-C4' energy: -118.715 flat angles C4'-P-C4' energy: -140.521 flat angles P-C4'-P energy: -84.283 tors. eta vs tors. theta energy: -188.075 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2148.249311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.249311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.172478 (E_RNA) where: Base-Base interactions energy: -1545.140 where: short stacking energy: -656.585 Base-Backbone interact. energy: -1.818 local terms energy: -608.214379 where: bonds (distance) C4'-P energy: -109.287 bonds (distance) P-C4' energy: -94.063 flat angles C4'-P-C4' energy: -134.959 flat angles P-C4'-P energy: -82.897 tors. eta vs tors. theta energy: -187.009 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2026.005992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.005992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.065621 (E_RNA) where: Base-Base interactions energy: -1478.004 where: short stacking energy: -583.209 Base-Backbone interact. energy: -1.872 local terms energy: -557.189601 where: bonds (distance) C4'-P energy: -94.833 bonds (distance) P-C4' energy: -111.591 flat angles C4'-P-C4' energy: -128.977 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -166.236 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1926.616415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.616415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.630316 (E_RNA) where: Base-Base interactions energy: -1357.252 where: short stacking energy: -571.527 Base-Backbone interact. energy: 2.448 local terms energy: -582.827117 where: bonds (distance) C4'-P energy: -100.377 bonds (distance) P-C4' energy: -107.062 flat angles C4'-P-C4' energy: -133.556 flat angles P-C4'-P energy: -75.921 tors. eta vs tors. theta energy: -165.912 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2570.905390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.905390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.899031 (E_RNA) where: Base-Base interactions energy: -1859.927 where: short stacking energy: -761.928 Base-Backbone interact. energy: -3.705 local terms energy: -710.267079 where: bonds (distance) C4'-P energy: -128.704 bonds (distance) P-C4' energy: -106.446 flat angles C4'-P-C4' energy: -156.937 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -215.545 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2496.578774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.578774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.808885 (E_RNA) where: Base-Base interactions energy: -1778.070 where: short stacking energy: -757.671 Base-Backbone interact. energy: -0.394 local terms energy: -722.344764 where: bonds (distance) C4'-P energy: -101.037 bonds (distance) P-C4' energy: -136.576 flat angles C4'-P-C4' energy: -158.814 flat angles P-C4'-P energy: -102.884 tors. eta vs tors. theta energy: -223.034 Dist. restrs. and SS energy: 4.230 (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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2448.003969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.003969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.966807 (E_RNA) where: Base-Base interactions energy: -1747.296 where: short stacking energy: -724.541 Base-Backbone interact. energy: -0.479 local terms energy: -703.190995 where: bonds (distance) C4'-P energy: -118.412 bonds (distance) P-C4' energy: -129.262 flat angles C4'-P-C4' energy: -151.386 flat angles P-C4'-P energy: -95.622 tors. eta vs tors. theta energy: -208.509 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2408.558906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.558906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.910416 (E_RNA) where: Base-Base interactions energy: -1714.570 where: short stacking energy: -715.689 Base-Backbone interact. energy: -2.332 local terms energy: -696.008193 where: bonds (distance) C4'-P energy: -111.817 bonds (distance) P-C4' energy: -128.670 flat angles C4'-P-C4' energy: -145.486 flat angles P-C4'-P energy: -94.719 tors. eta vs tors. theta energy: -215.316 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2338.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.426584 (E_RNA) where: Base-Base interactions energy: -1701.152 where: short stacking energy: -708.200 Base-Backbone interact. energy: 0.995 local terms energy: -643.270104 where: bonds (distance) C4'-P energy: -109.362 bonds (distance) P-C4' energy: -103.736 flat angles C4'-P-C4' energy: -134.565 flat angles P-C4'-P energy: -86.238 tors. eta vs tors. theta energy: -209.370 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2291.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.932330 (E_RNA) where: Base-Base interactions energy: -1652.456 where: short stacking energy: -678.187 Base-Backbone interact. energy: 1.484 local terms energy: -646.960011 where: bonds (distance) C4'-P energy: -114.400 bonds (distance) P-C4' energy: -98.480 flat angles C4'-P-C4' energy: -141.392 flat angles P-C4'-P energy: -96.563 tors. eta vs tors. theta energy: -196.126 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2233.278646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.879083 (E_RNA) where: Base-Base interactions energy: -1617.359 where: short stacking energy: -656.988 Base-Backbone interact. energy: -2.533 local terms energy: -618.987077 where: bonds (distance) C4'-P energy: -102.977 bonds (distance) P-C4' energy: -105.518 flat angles C4'-P-C4' energy: -135.822 flat angles P-C4'-P energy: -67.125 tors. eta vs tors. theta energy: -207.545 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2134.094915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.094915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.439822 (E_RNA) where: Base-Base interactions energy: -1526.037 where: short stacking energy: -627.015 Base-Backbone interact. energy: 2.975 local terms energy: -620.378028 where: bonds (distance) C4'-P energy: -123.258 bonds (distance) P-C4' energy: -110.091 flat angles C4'-P-C4' energy: -125.085 flat angles P-C4'-P energy: -80.226 tors. eta vs tors. theta energy: -181.718 Dist. restrs. and SS energy: 9.345 (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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -2035.113424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.113424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.728295 (E_RNA) where: Base-Base interactions energy: -1473.007 where: short stacking energy: -559.687 Base-Backbone interact. energy: 0.893 local terms energy: -569.614975 where: bonds (distance) C4'-P energy: -103.589 bonds (distance) P-C4' energy: -124.744 flat angles C4'-P-C4' energy: -116.253 flat angles P-C4'-P energy: -78.361 tors. eta vs tors. theta energy: -146.669 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1918.664199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.664199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.876616 (E_RNA) where: Base-Base interactions energy: -1421.051 where: short stacking energy: -583.339 Base-Backbone interact. energy: -2.232 local terms energy: -508.593902 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -113.114 flat angles P-C4'-P energy: -70.278 tors. eta vs tors. theta energy: -164.556 Dist. restrs. and SS energy: 13.212 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2582.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.415449 (E_RNA) where: Base-Base interactions energy: -1838.701 where: short stacking energy: -754.524 Base-Backbone interact. energy: -6.673 local terms energy: -741.041797 where: bonds (distance) C4'-P energy: -125.710 bonds (distance) P-C4' energy: -139.897 flat angles C4'-P-C4' energy: -147.295 flat angles P-C4'-P energy: -105.851 tors. eta vs tors. theta energy: -222.289 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2493.254168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.254168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.439517 (E_RNA) where: Base-Base interactions energy: -1789.998 where: short stacking energy: -745.103 Base-Backbone interact. energy: -1.199 local terms energy: -705.242635 where: bonds (distance) C4'-P energy: -111.918 bonds (distance) P-C4' energy: -128.615 flat angles C4'-P-C4' energy: -151.962 flat angles P-C4'-P energy: -99.057 tors. eta vs tors. theta energy: -213.689 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2436.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.091479 (E_RNA) where: Base-Base interactions energy: -1760.996 where: short stacking energy: -740.262 Base-Backbone interact. energy: -3.178 local terms energy: -676.917984 where: bonds (distance) C4'-P energy: -125.830 bonds (distance) P-C4' energy: -122.070 flat angles C4'-P-C4' energy: -142.819 flat angles P-C4'-P energy: -88.378 tors. eta vs tors. theta energy: -197.820 Dist. restrs. and SS energy: 4.149 (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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2391.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.374959 (E_RNA) where: Base-Base interactions energy: -1707.665 where: short stacking energy: -687.256 Base-Backbone interact. energy: -2.829 local terms energy: -683.880583 where: bonds (distance) C4'-P energy: -113.908 bonds (distance) P-C4' energy: -125.657 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -92.061 tors. eta vs tors. theta energy: -211.272 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2336.665326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.665326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.023635 (E_RNA) where: Base-Base interactions energy: -1692.547 where: short stacking energy: -699.285 Base-Backbone interact. energy: 1.257 local terms energy: -648.734325 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -117.640 flat angles C4'-P-C4' energy: -139.732 flat angles P-C4'-P energy: -85.474 tors. eta vs tors. theta energy: -195.998 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2250.041625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.041625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.775496 (E_RNA) where: Base-Base interactions energy: -1598.975 where: short stacking energy: -669.299 Base-Backbone interact. energy: -1.033 local terms energy: -652.767604 where: bonds (distance) C4'-P energy: -113.317 bonds (distance) P-C4' energy: -113.923 flat angles C4'-P-C4' energy: -133.971 flat angles P-C4'-P energy: -91.429 tors. eta vs tors. theta energy: -200.127 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2274.361226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.361226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.183790 (E_RNA) where: Base-Base interactions energy: -1648.612 where: short stacking energy: -679.052 Base-Backbone interact. energy: -2.856 local terms energy: -627.716521 where: bonds (distance) C4'-P energy: -90.433 bonds (distance) P-C4' energy: -110.004 flat angles C4'-P-C4' energy: -133.821 flat angles P-C4'-P energy: -94.306 tors. eta vs tors. theta energy: -199.152 Dist. restrs. and SS energy: 4.823 (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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2150.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.238338 (E_RNA) where: Base-Base interactions energy: -1561.146 where: short stacking energy: -659.091 Base-Backbone interact. energy: 1.802 local terms energy: -595.893674 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -106.027 flat angles C4'-P-C4' energy: -127.206 flat angles P-C4'-P energy: -80.056 tors. eta vs tors. theta energy: -189.248 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2013.669457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.669457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.622815 (E_RNA) where: Base-Base interactions energy: -1474.966 where: short stacking energy: -586.118 Base-Backbone interact. energy: -1.413 local terms energy: -544.244552 where: bonds (distance) C4'-P energy: -101.484 bonds (distance) P-C4' energy: -93.872 flat angles C4'-P-C4' energy: -128.898 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -156.422 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1908.791217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.791217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.477361 (E_RNA) where: Base-Base interactions energy: -1381.872 where: short stacking energy: -550.831 Base-Backbone interact. energy: -3.456 local terms energy: -554.149754 where: bonds (distance) C4'-P energy: -110.457 bonds (distance) P-C4' energy: -83.902 flat angles C4'-P-C4' energy: -123.102 flat angles P-C4'-P energy: -84.918 tors. eta vs tors. theta energy: -151.771 Dist. restrs. and SS energy: 30.686 (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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2557.143565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.143565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.584986 (E_RNA) where: Base-Base interactions energy: -1818.255 where: short stacking energy: -755.149 Base-Backbone interact. energy: -4.613 local terms energy: -735.716832 where: bonds (distance) C4'-P energy: -136.821 bonds (distance) P-C4' energy: -126.711 flat angles C4'-P-C4' energy: -150.499 flat angles P-C4'-P energy: -106.073 tors. eta vs tors. theta energy: -215.612 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2498.880192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.880192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.146460 (E_RNA) where: Base-Base interactions energy: -1776.984 where: short stacking energy: -767.298 Base-Backbone interact. energy: -1.139 local terms energy: -724.023748 where: bonds (distance) C4'-P energy: -122.148 bonds (distance) P-C4' energy: -137.069 flat angles C4'-P-C4' energy: -142.849 flat angles P-C4'-P energy: -105.089 tors. eta vs tors. theta energy: -216.869 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2442.566573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.566573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.988409 (E_RNA) where: Base-Base interactions energy: -1769.769 where: short stacking energy: -731.494 Base-Backbone interact. energy: 2.443 local terms energy: -678.662759 where: bonds (distance) C4'-P energy: -115.314 bonds (distance) P-C4' energy: -117.241 flat angles C4'-P-C4' energy: -138.861 flat angles P-C4'-P energy: -93.947 tors. eta vs tors. theta energy: -213.300 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: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2374.867130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.867130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.095894 (E_RNA) where: Base-Base interactions energy: -1695.311 where: short stacking energy: -711.258 Base-Backbone interact. energy: -0.354 local terms energy: -682.430411 where: bonds (distance) C4'-P energy: -124.520 bonds (distance) P-C4' energy: -114.482 flat angles C4'-P-C4' energy: -144.049 flat angles P-C4'-P energy: -95.076 tors. eta vs tors. theta energy: -204.304 Dist. restrs. and SS energy: 3.229 (S_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: 72 Temperature: 1.100000 Total energy: -2323.297641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.297641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.555207 (E_RNA) where: Base-Base interactions energy: -1656.596 where: short stacking energy: -674.478 Base-Backbone interact. energy: -2.935 local terms energy: -666.024381 where: bonds (distance) C4'-P energy: -121.450 bonds (distance) P-C4' energy: -113.889 flat angles C4'-P-C4' energy: -146.175 flat angles P-C4'-P energy: -80.765 tors. eta vs tors. theta energy: -203.745 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2261.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.145644 (E_RNA) where: Base-Base interactions energy: -1624.404 where: short stacking energy: -654.900 Base-Backbone interact. energy: -1.346 local terms energy: -640.396067 where: bonds (distance) C4'-P energy: -110.865 bonds (distance) P-C4' energy: -114.044 flat angles C4'-P-C4' energy: -132.205 flat angles P-C4'-P energy: -88.275 tors. eta vs tors. theta energy: -195.008 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2245.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.898578 (E_RNA) where: Base-Base interactions energy: -1619.714 where: short stacking energy: -683.407 Base-Backbone interact. energy: -2.815 local terms energy: -627.369532 where: bonds (distance) C4'-P energy: -108.127 bonds (distance) P-C4' energy: -117.818 flat angles C4'-P-C4' energy: -128.040 flat angles P-C4'-P energy: -75.027 tors. eta vs tors. theta energy: -198.357 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2100.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.164690 (E_RNA) where: Base-Base interactions energy: -1542.980 where: short stacking energy: -633.214 Base-Backbone interact. energy: 2.213 local terms energy: -568.396901 where: bonds (distance) C4'-P energy: -74.494 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -133.759 flat angles P-C4'-P energy: -91.574 tors. eta vs tors. theta energy: -174.398 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -2023.360309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.360309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.786446 (E_RNA) where: Base-Base interactions energy: -1465.000 where: short stacking energy: -608.519 Base-Backbone interact. energy: -0.461 local terms energy: -572.325689 where: bonds (distance) C4'-P energy: -106.897 bonds (distance) P-C4' energy: -98.011 flat angles C4'-P-C4' energy: -117.411 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -175.308 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1990.567369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.567369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.648690 (E_RNA) where: Base-Base interactions energy: -1472.311 where: short stacking energy: -607.689 Base-Backbone interact. energy: -1.976 local terms energy: -526.361697 where: bonds (distance) C4'-P energy: -88.808 bonds (distance) P-C4' energy: -97.204 flat angles C4'-P-C4' energy: -99.031 flat angles P-C4'-P energy: -65.674 tors. eta vs tors. theta energy: -175.645 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2578.663757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.663757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.783691 (E_RNA) where: Base-Base interactions energy: -1843.366 where: short stacking energy: -785.961 Base-Backbone interact. energy: -0.806 local terms energy: -737.611362 where: bonds (distance) C4'-P energy: -130.421 bonds (distance) P-C4' energy: -132.457 flat angles C4'-P-C4' energy: -161.906 flat angles P-C4'-P energy: -86.617 tors. eta vs tors. theta energy: -226.210 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2473.003690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.003690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.357784 (E_RNA) where: Base-Base interactions energy: -1764.009 where: short stacking energy: -738.532 Base-Backbone interact. energy: -1.590 local terms energy: -710.758390 where: bonds (distance) C4'-P energy: -121.920 bonds (distance) P-C4' energy: -135.764 flat angles C4'-P-C4' energy: -134.625 flat angles P-C4'-P energy: -98.871 tors. eta vs tors. theta energy: -219.579 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2456.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.101906 (E_RNA) where: Base-Base interactions energy: -1751.609 where: short stacking energy: -735.405 Base-Backbone interact. energy: -1.306 local terms energy: -706.187305 where: bonds (distance) C4'-P energy: -122.491 bonds (distance) P-C4' energy: -129.722 flat angles C4'-P-C4' energy: -151.839 flat angles P-C4'-P energy: -85.098 tors. eta vs tors. theta energy: -217.038 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2402.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.180455 (E_RNA) where: Base-Base interactions energy: -1739.666 where: short stacking energy: -715.584 Base-Backbone interact. energy: -2.517 local terms energy: -663.997429 where: bonds (distance) C4'-P energy: -97.161 bonds (distance) P-C4' energy: -126.058 flat angles C4'-P-C4' energy: -144.280 flat angles P-C4'-P energy: -87.448 tors. eta vs tors. theta energy: -209.051 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2361.351437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.351437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.602703 (E_RNA) where: Base-Base interactions energy: -1704.606 where: short stacking energy: -690.177 Base-Backbone interact. energy: 0.705 local terms energy: -662.702268 where: bonds (distance) C4'-P energy: -110.803 bonds (distance) P-C4' energy: -117.014 flat angles C4'-P-C4' energy: -145.434 flat angles P-C4'-P energy: -88.442 tors. eta vs tors. theta energy: -201.010 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2275.330539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.330539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.460031 (E_RNA) where: Base-Base interactions energy: -1640.241 where: short stacking energy: -647.401 Base-Backbone interact. energy: -3.423 local terms energy: -634.796716 where: bonds (distance) C4'-P energy: -100.631 bonds (distance) P-C4' energy: -103.499 flat angles C4'-P-C4' energy: -151.852 flat angles P-C4'-P energy: -75.668 tors. eta vs tors. theta energy: -203.148 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2222.686081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.686081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.846614 (E_RNA) where: Base-Base interactions energy: -1626.529 where: short stacking energy: -657.085 Base-Backbone interact. energy: -2.188 local terms energy: -597.129868 where: bonds (distance) C4'-P energy: -115.756 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -127.661 flat angles P-C4'-P energy: -82.193 tors. eta vs tors. theta energy: -194.586 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2106.959943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.959943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.359973 (E_RNA) where: Base-Base interactions energy: -1517.509 where: short stacking energy: -614.886 Base-Backbone interact. energy: -1.508 local terms energy: -594.342819 where: bonds (distance) C4'-P energy: -99.785 bonds (distance) P-C4' energy: -118.508 flat angles C4'-P-C4' energy: -126.913 flat angles P-C4'-P energy: -76.165 tors. eta vs tors. theta energy: -172.972 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -2028.022742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.022742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.711292 (E_RNA) where: Base-Base interactions energy: -1473.368 where: short stacking energy: -594.307 Base-Backbone interact. energy: -2.080 local terms energy: -566.263980 where: bonds (distance) C4'-P energy: -104.841 bonds (distance) P-C4' energy: -86.869 flat angles C4'-P-C4' energy: -130.166 flat angles P-C4'-P energy: -75.157 tors. eta vs tors. theta energy: -169.232 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1989.502335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.502335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.441028 (E_RNA) where: Base-Base interactions energy: -1416.851 where: short stacking energy: -557.568 Base-Backbone interact. energy: 0.821 local terms energy: -581.411107 where: bonds (distance) C4'-P energy: -116.252 bonds (distance) P-C4' energy: -114.265 flat angles C4'-P-C4' energy: -115.257 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -159.444 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2552.580340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.580340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.371691 (E_RNA) where: Base-Base interactions energy: -1826.397 where: short stacking energy: -762.926 Base-Backbone interact. energy: 0.372 local terms energy: -728.346357 where: bonds (distance) C4'-P energy: -135.180 bonds (distance) P-C4' energy: -133.149 flat angles C4'-P-C4' energy: -148.794 flat angles P-C4'-P energy: -101.780 tors. eta vs tors. theta energy: -209.444 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2485.201390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.201390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.287545 (E_RNA) where: Base-Base interactions energy: -1769.085 where: short stacking energy: -722.775 Base-Backbone interact. energy: -1.603 local terms energy: -718.600374 where: bonds (distance) C4'-P energy: -116.412 bonds (distance) P-C4' energy: -128.204 flat angles C4'-P-C4' energy: -149.157 flat angles P-C4'-P energy: -107.224 tors. eta vs tors. theta energy: -217.605 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2439.046741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.046741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.279958 (E_RNA) where: Base-Base interactions energy: -1742.188 where: short stacking energy: -731.909 Base-Backbone interact. energy: -1.865 local terms energy: -699.226339 where: bonds (distance) C4'-P energy: -121.348 bonds (distance) P-C4' energy: -134.819 flat angles C4'-P-C4' energy: -143.696 flat angles P-C4'-P energy: -89.604 tors. eta vs tors. theta energy: -209.760 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2415.338519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.338519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.899747 (E_RNA) where: Base-Base interactions energy: -1722.073 where: short stacking energy: -728.826 Base-Backbone interact. energy: -1.775 local terms energy: -694.052229 where: bonds (distance) C4'-P energy: -124.248 bonds (distance) P-C4' energy: -118.287 flat angles C4'-P-C4' energy: -148.781 flat angles P-C4'-P energy: -93.283 tors. eta vs tors. theta energy: -209.453 Dist. restrs. and SS energy: 2.561 (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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2318.466611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.466611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.232087 (E_RNA) where: Base-Base interactions energy: -1680.487 where: short stacking energy: -709.032 Base-Backbone interact. energy: -2.227 local terms energy: -639.518461 where: bonds (distance) C4'-P energy: -106.090 bonds (distance) P-C4' energy: -113.775 flat angles C4'-P-C4' energy: -120.062 flat angles P-C4'-P energy: -91.529 tors. eta vs tors. theta energy: -208.063 Dist. restrs. and SS energy: 3.765 (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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2258.692312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.692312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.799688 (E_RNA) where: Base-Base interactions energy: -1630.218 where: short stacking energy: -688.329 Base-Backbone interact. energy: 0.234 local terms energy: -632.815879 where: bonds (distance) C4'-P energy: -98.080 bonds (distance) P-C4' energy: -117.191 flat angles C4'-P-C4' energy: -130.028 flat angles P-C4'-P energy: -89.729 tors. eta vs tors. theta energy: -197.789 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2239.501251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.501251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.384388 (E_RNA) where: Base-Base interactions energy: -1629.836 where: short stacking energy: -660.047 Base-Backbone interact. energy: -4.079 local terms energy: -607.469196 where: bonds (distance) C4'-P energy: -95.977 bonds (distance) P-C4' energy: -119.156 flat angles C4'-P-C4' energy: -128.936 flat angles P-C4'-P energy: -88.900 tors. eta vs tors. theta energy: -174.501 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2139.855524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.855524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.360805 (E_RNA) where: Base-Base interactions energy: -1585.500 where: short stacking energy: -650.993 Base-Backbone interact. energy: 0.464 local terms energy: -558.324808 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -125.850 flat angles P-C4'-P energy: -62.430 tors. eta vs tors. theta energy: -181.605 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2044.492653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.492653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.126025 (E_RNA) where: Base-Base interactions energy: -1463.802 where: short stacking energy: -602.853 Base-Backbone interact. energy: -1.966 local terms energy: -584.358044 where: bonds (distance) C4'-P energy: -91.476 bonds (distance) P-C4' energy: -102.275 flat angles C4'-P-C4' energy: -126.126 flat angles P-C4'-P energy: -84.406 tors. eta vs tors. theta energy: -180.075 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -2036.528962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.528962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.554636 (E_RNA) where: Base-Base interactions energy: -1462.029 where: short stacking energy: -606.986 Base-Backbone interact. energy: -1.854 local terms energy: -581.671090 where: bonds (distance) C4'-P energy: -109.959 bonds (distance) P-C4' energy: -84.744 flat angles C4'-P-C4' energy: -132.156 flat angles P-C4'-P energy: -88.841 tors. eta vs tors. theta energy: -165.972 Dist. restrs. and SS energy: 9.026 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2565.213231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.213231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.193911 (E_RNA) where: Base-Base interactions energy: -1835.134 where: short stacking energy: -764.592 Base-Backbone interact. energy: -2.338 local terms energy: -730.721985 where: bonds (distance) C4'-P energy: -126.993 bonds (distance) P-C4' energy: -134.311 flat angles C4'-P-C4' energy: -150.612 flat angles P-C4'-P energy: -108.560 tors. eta vs tors. theta energy: -210.246 Dist. restrs. and SS energy: 2.981 (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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2493.798106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.798106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.182121 (E_RNA) where: Base-Base interactions energy: -1771.874 where: short stacking energy: -755.670 Base-Backbone interact. energy: -1.489 local terms energy: -722.819554 where: bonds (distance) C4'-P energy: -122.120 bonds (distance) P-C4' energy: -138.261 flat angles C4'-P-C4' energy: -143.150 flat angles P-C4'-P energy: -116.674 tors. eta vs tors. theta energy: -202.614 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2470.734566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.734566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.339507 (E_RNA) where: Base-Base interactions energy: -1755.158 where: short stacking energy: -737.688 Base-Backbone interact. energy: -2.646 local terms energy: -715.535635 where: bonds (distance) C4'-P energy: -117.838 bonds (distance) P-C4' energy: -124.709 flat angles C4'-P-C4' energy: -154.603 flat angles P-C4'-P energy: -106.447 tors. eta vs tors. theta energy: -211.939 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2381.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.620139 (E_RNA) where: Base-Base interactions energy: -1703.377 where: short stacking energy: -707.566 Base-Backbone interact. energy: -0.328 local terms energy: -679.915301 where: bonds (distance) C4'-P energy: -116.986 bonds (distance) P-C4' energy: -121.403 flat angles C4'-P-C4' energy: -143.282 flat angles P-C4'-P energy: -84.345 tors. eta vs tors. theta energy: -213.899 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2376.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.642281 (E_RNA) where: Base-Base interactions energy: -1677.350 where: short stacking energy: -684.784 Base-Backbone interact. energy: -2.874 local terms energy: -701.418976 where: bonds (distance) C4'-P energy: -125.199 bonds (distance) P-C4' energy: -125.951 flat angles C4'-P-C4' energy: -148.710 flat angles P-C4'-P energy: -92.330 tors. eta vs tors. theta energy: -209.229 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2263.592642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.592642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.075466 (E_RNA) where: Base-Base interactions energy: -1638.710 where: short stacking energy: -660.495 Base-Backbone interact. energy: -0.060 local terms energy: -627.305538 where: bonds (distance) C4'-P energy: -111.670 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -140.024 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -188.420 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2265.104468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.104468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.365841 (E_RNA) where: Base-Base interactions energy: -1663.056 where: short stacking energy: -672.096 Base-Backbone interact. energy: 1.133 local terms energy: -606.443432 where: bonds (distance) C4'-P energy: -88.858 bonds (distance) P-C4' energy: -112.590 flat angles C4'-P-C4' energy: -141.513 flat angles P-C4'-P energy: -68.365 tors. eta vs tors. theta energy: -195.118 Dist. restrs. and SS energy: 3.261 (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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2141.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.411438 (E_RNA) where: Base-Base interactions energy: -1544.517 where: short stacking energy: -642.694 Base-Backbone interact. energy: -2.275 local terms energy: -598.619076 where: bonds (distance) C4'-P energy: -102.168 bonds (distance) P-C4' energy: -118.440 flat angles C4'-P-C4' energy: -123.856 flat angles P-C4'-P energy: -77.542 tors. eta vs tors. theta energy: -176.613 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -2025.800048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.800048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.910161 (E_RNA) where: Base-Base interactions energy: -1483.296 where: short stacking energy: -594.301 Base-Backbone interact. energy: -3.093 local terms energy: -548.520812 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -91.517 flat angles C4'-P-C4' energy: -130.585 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -169.392 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -2034.012825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.012825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.257295 (E_RNA) where: Base-Base interactions energy: -1486.535 where: short stacking energy: -624.419 Base-Backbone interact. energy: 2.126 local terms energy: -557.848097 where: bonds (distance) C4'-P energy: -82.149 bonds (distance) P-C4' energy: -100.820 flat angles C4'-P-C4' energy: -117.196 flat angles P-C4'-P energy: -77.320 tors. eta vs tors. theta energy: -180.364 Dist. restrs. and SS energy: 8.244 (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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2562.957760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.957760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.874497 (E_RNA) where: Base-Base interactions energy: -1819.232 where: short stacking energy: -771.709 Base-Backbone interact. energy: -1.666 local terms energy: -744.977213 where: bonds (distance) C4'-P energy: -148.262 bonds (distance) P-C4' energy: -117.511 flat angles C4'-P-C4' energy: -161.123 flat angles P-C4'-P energy: -97.456 tors. eta vs tors. theta energy: -220.625 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2493.150465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.150465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.740430 (E_RNA) where: Base-Base interactions energy: -1788.506 where: short stacking energy: -758.253 Base-Backbone interact. energy: 0.697 local terms energy: -707.931048 where: bonds (distance) C4'-P energy: -127.284 bonds (distance) P-C4' energy: -130.130 flat angles C4'-P-C4' energy: -143.252 flat angles P-C4'-P energy: -104.204 tors. eta vs tors. theta energy: -203.061 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2470.872818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.872818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.639652 (E_RNA) where: Base-Base interactions energy: -1760.302 where: short stacking energy: -741.313 Base-Backbone interact. energy: -2.499 local terms energy: -711.839131 where: bonds (distance) C4'-P energy: -116.182 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -151.738 flat angles P-C4'-P energy: -104.041 tors. eta vs tors. theta energy: -219.178 Dist. restrs. and SS energy: 3.767 (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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2360.855855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.647815 (E_RNA) where: Base-Base interactions energy: -1705.099 where: short stacking energy: -717.992 Base-Backbone interact. energy: -0.374 local terms energy: -660.174662 where: bonds (distance) C4'-P energy: -105.665 bonds (distance) P-C4' energy: -106.661 flat angles C4'-P-C4' energy: -147.574 flat angles P-C4'-P energy: -100.329 tors. eta vs tors. theta energy: -199.947 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2363.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.629982 (E_RNA) where: Base-Base interactions energy: -1692.809 where: short stacking energy: -698.676 Base-Backbone interact. energy: 0.863 local terms energy: -676.683710 where: bonds (distance) C4'-P energy: -107.507 bonds (distance) P-C4' energy: -124.399 flat angles C4'-P-C4' energy: -141.491 flat angles P-C4'-P energy: -98.042 tors. eta vs tors. theta energy: -205.245 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2316.286331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.286331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.804265 (E_RNA) where: Base-Base interactions energy: -1664.781 where: short stacking energy: -686.401 Base-Backbone interact. energy: -1.460 local terms energy: -651.563403 where: bonds (distance) C4'-P energy: -119.573 bonds (distance) P-C4' energy: -107.563 flat angles C4'-P-C4' energy: -135.070 flat angles P-C4'-P energy: -87.081 tors. eta vs tors. theta energy: -202.276 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2181.231897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.231897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.203766 (E_RNA) where: Base-Base interactions energy: -1565.624 where: short stacking energy: -634.027 Base-Backbone interact. energy: -2.824 local terms energy: -616.755330 where: bonds (distance) C4'-P energy: -107.898 bonds (distance) P-C4' energy: -117.732 flat angles C4'-P-C4' energy: -139.150 flat angles P-C4'-P energy: -70.091 tors. eta vs tors. theta energy: -181.885 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2176.578090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.578090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.302224 (E_RNA) where: Base-Base interactions energy: -1571.893 where: short stacking energy: -647.914 Base-Backbone interact. energy: -3.206 local terms energy: -610.202886 where: bonds (distance) C4'-P energy: -92.359 bonds (distance) P-C4' energy: -109.377 flat angles C4'-P-C4' energy: -134.189 flat angles P-C4'-P energy: -95.825 tors. eta vs tors. theta energy: -178.453 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -2099.925870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.365307 (E_RNA) where: Base-Base interactions energy: -1505.046 where: short stacking energy: -628.558 Base-Backbone interact. energy: -1.959 local terms energy: -605.360014 where: bonds (distance) C4'-P energy: -121.277 bonds (distance) P-C4' energy: -94.843 flat angles C4'-P-C4' energy: -121.847 flat angles P-C4'-P energy: -87.526 tors. eta vs tors. theta energy: -179.867 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1990.669245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.669245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.822741 (E_RNA) where: Base-Base interactions energy: -1432.514 where: short stacking energy: -569.314 Base-Backbone interact. energy: -0.564 local terms energy: -571.745149 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -109.439 flat angles C4'-P-C4' energy: -122.973 flat angles P-C4'-P energy: -74.858 tors. eta vs tors. theta energy: -170.580 Dist. restrs. and SS energy: 14.153 (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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2575.766286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.766286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.121495 (E_RNA) where: Base-Base interactions energy: -1844.420 where: short stacking energy: -763.538 Base-Backbone interact. energy: -0.587 local terms energy: -732.114438 where: bonds (distance) C4'-P energy: -135.685 bonds (distance) P-C4' energy: -128.715 flat angles C4'-P-C4' energy: -151.516 flat angles P-C4'-P energy: -103.381 tors. eta vs tors. theta energy: -212.817 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2509.682107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.682107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.807430 (E_RNA) where: Base-Base interactions energy: -1786.117 where: short stacking energy: -725.487 Base-Backbone interact. energy: -0.699 local terms energy: -725.991132 where: bonds (distance) C4'-P energy: -136.419 bonds (distance) P-C4' energy: -126.944 flat angles C4'-P-C4' energy: -151.749 flat angles P-C4'-P energy: -102.845 tors. eta vs tors. theta energy: -208.034 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2473.258342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.918221 (E_RNA) where: Base-Base interactions energy: -1780.552 where: short stacking energy: -738.647 Base-Backbone interact. energy: -1.411 local terms energy: -693.955812 where: bonds (distance) C4'-P energy: -130.712 bonds (distance) P-C4' energy: -130.650 flat angles C4'-P-C4' energy: -136.580 flat angles P-C4'-P energy: -93.205 tors. eta vs tors. theta energy: -202.808 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2392.220035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.220035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.810582 (E_RNA) where: Base-Base interactions energy: -1715.156 where: short stacking energy: -715.032 Base-Backbone interact. energy: 0.038 local terms energy: -682.692691 where: bonds (distance) C4'-P energy: -111.688 bonds (distance) P-C4' energy: -125.628 flat angles C4'-P-C4' energy: -139.886 flat angles P-C4'-P energy: -94.536 tors. eta vs tors. theta energy: -210.955 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2346.435163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.435163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.263375 (E_RNA) where: Base-Base interactions energy: -1690.857 where: short stacking energy: -688.938 Base-Backbone interact. energy: -1.085 local terms energy: -657.321496 where: bonds (distance) C4'-P energy: -106.850 bonds (distance) P-C4' energy: -119.417 flat angles C4'-P-C4' energy: -137.800 flat angles P-C4'-P energy: -93.146 tors. eta vs tors. theta energy: -200.109 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2278.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.911870 (E_RNA) where: Base-Base interactions energy: -1642.661 where: short stacking energy: -685.842 Base-Backbone interact. energy: -1.412 local terms energy: -637.838891 where: bonds (distance) C4'-P energy: -110.746 bonds (distance) P-C4' energy: -101.185 flat angles C4'-P-C4' energy: -132.594 flat angles P-C4'-P energy: -88.646 tors. eta vs tors. theta energy: -204.667 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2195.953610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.953610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.281626 (E_RNA) where: Base-Base interactions energy: -1582.277 where: short stacking energy: -633.497 Base-Backbone interact. energy: -3.190 local terms energy: -613.814428 where: bonds (distance) C4'-P energy: -98.564 bonds (distance) P-C4' energy: -103.393 flat angles C4'-P-C4' energy: -136.524 flat angles P-C4'-P energy: -95.293 tors. eta vs tors. theta energy: -180.040 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2112.164339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.164339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.986481 (E_RNA) where: Base-Base interactions energy: -1542.455 where: short stacking energy: -638.493 Base-Backbone interact. energy: 8.642 local terms energy: -589.173488 where: bonds (distance) C4'-P energy: -92.120 bonds (distance) P-C4' energy: -111.220 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -182.866 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: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2088.248258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.248258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.542671 (E_RNA) where: Base-Base interactions energy: -1509.449 where: short stacking energy: -609.011 Base-Backbone interact. energy: -3.145 local terms energy: -580.948524 where: bonds (distance) C4'-P energy: -103.949 bonds (distance) P-C4' energy: -105.372 flat angles C4'-P-C4' energy: -126.649 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -180.111 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: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1945.169732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.169732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.229961 (E_RNA) where: Base-Base interactions energy: -1395.618 where: short stacking energy: -566.815 Base-Backbone interact. energy: -1.197 local terms energy: -558.415376 where: bonds (distance) C4'-P energy: -94.071 bonds (distance) P-C4' energy: -114.469 flat angles C4'-P-C4' energy: -123.203 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -163.828 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2561.984963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.984963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.404915 (E_RNA) where: Base-Base interactions energy: -1838.009 where: short stacking energy: -764.807 Base-Backbone interact. energy: -0.607 local terms energy: -726.789398 where: bonds (distance) C4'-P energy: -126.452 bonds (distance) P-C4' energy: -139.815 flat angles C4'-P-C4' energy: -152.126 flat angles P-C4'-P energy: -95.888 tors. eta vs tors. theta energy: -212.508 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2520.946699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.946699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.304784 (E_RNA) where: Base-Base interactions energy: -1824.602 where: short stacking energy: -741.542 Base-Backbone interact. energy: 0.614 local terms energy: -699.317108 where: bonds (distance) C4'-P energy: -121.343 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -150.466 flat angles P-C4'-P energy: -95.749 tors. eta vs tors. theta energy: -200.666 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2459.172698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.172698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.459201 (E_RNA) where: Base-Base interactions energy: -1747.320 where: short stacking energy: -715.213 Base-Backbone interact. energy: 4.726 local terms energy: -720.865733 where: bonds (distance) C4'-P energy: -129.709 bonds (distance) P-C4' energy: -127.302 flat angles C4'-P-C4' energy: -148.273 flat angles P-C4'-P energy: -103.265 tors. eta vs tors. theta energy: -212.317 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2422.447158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.447158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.018331 (E_RNA) where: Base-Base interactions energy: -1728.980 where: short stacking energy: -709.587 Base-Backbone interact. energy: -4.243 local terms energy: -694.795237 where: bonds (distance) C4'-P energy: -130.173 bonds (distance) P-C4' energy: -130.090 flat angles C4'-P-C4' energy: -148.855 flat angles P-C4'-P energy: -81.780 tors. eta vs tors. theta energy: -203.898 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2374.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.898580 (E_RNA) where: Base-Base interactions energy: -1717.282 where: short stacking energy: -726.247 Base-Backbone interact. energy: 0.186 local terms energy: -660.802409 where: bonds (distance) C4'-P energy: -91.593 bonds (distance) P-C4' energy: -121.910 flat angles C4'-P-C4' energy: -141.537 flat angles P-C4'-P energy: -95.176 tors. eta vs tors. theta energy: -210.586 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2259.894358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.894358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.530776 (E_RNA) where: Base-Base interactions energy: -1635.507 where: short stacking energy: -655.832 Base-Backbone interact. energy: -2.826 local terms energy: -623.197631 where: bonds (distance) C4'-P energy: -95.065 bonds (distance) P-C4' energy: -111.046 flat angles C4'-P-C4' energy: -140.208 flat angles P-C4'-P energy: -84.640 tors. eta vs tors. theta energy: -192.239 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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2203.958962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.958962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.571205 (E_RNA) where: Base-Base interactions energy: -1593.675 where: short stacking energy: -644.958 Base-Backbone interact. energy: -3.363 local terms energy: -611.533136 where: bonds (distance) C4'-P energy: -108.365 bonds (distance) P-C4' energy: -102.209 flat angles C4'-P-C4' energy: -137.974 flat angles P-C4'-P energy: -70.148 tors. eta vs tors. theta energy: -192.836 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2129.947887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.947887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.552164 (E_RNA) where: Base-Base interactions energy: -1556.532 where: short stacking energy: -642.842 Base-Backbone interact. energy: -0.331 local terms energy: -575.689158 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -101.376 flat angles C4'-P-C4' energy: -142.440 flat angles P-C4'-P energy: -88.472 tors. eta vs tors. theta energy: -177.069 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2051.007430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.007430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.928795 (E_RNA) where: Base-Base interactions energy: -1493.755 where: short stacking energy: -595.310 Base-Backbone interact. energy: -0.258 local terms energy: -563.916644 where: bonds (distance) C4'-P energy: -90.134 bonds (distance) P-C4' energy: -112.893 flat angles C4'-P-C4' energy: -126.353 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -170.824 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1991.581802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.581802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.680151 (E_RNA) where: Base-Base interactions energy: -1431.776 where: short stacking energy: -582.922 Base-Backbone interact. energy: -3.378 local terms energy: -574.526474 where: bonds (distance) C4'-P energy: -93.055 bonds (distance) P-C4' energy: -116.570 flat angles C4'-P-C4' energy: -117.495 flat angles P-C4'-P energy: -77.614 tors. eta vs tors. theta energy: -169.793 Dist. restrs. and SS energy: 18.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2566.966476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.966476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.803022 (E_RNA) where: Base-Base interactions energy: -1829.168 where: short stacking energy: -761.276 Base-Backbone interact. energy: -2.593 local terms energy: -737.041967 where: bonds (distance) C4'-P energy: -124.923 bonds (distance) P-C4' energy: -134.595 flat angles C4'-P-C4' energy: -152.868 flat angles P-C4'-P energy: -103.307 tors. eta vs tors. theta energy: -221.349 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2515.216292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.216292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.747117 (E_RNA) where: Base-Base interactions energy: -1795.416 where: short stacking energy: -754.316 Base-Backbone interact. energy: -2.671 local terms energy: -720.659998 where: bonds (distance) C4'-P energy: -109.713 bonds (distance) P-C4' energy: -139.895 flat angles C4'-P-C4' energy: -147.138 flat angles P-C4'-P energy: -99.927 tors. eta vs tors. theta energy: -223.988 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2485.824602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.824602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.892472 (E_RNA) where: Base-Base interactions energy: -1769.658 where: short stacking energy: -744.573 Base-Backbone interact. energy: 1.817 local terms energy: -722.050978 where: bonds (distance) C4'-P energy: -125.307 bonds (distance) P-C4' energy: -113.846 flat angles C4'-P-C4' energy: -158.107 flat angles P-C4'-P energy: -106.429 tors. eta vs tors. theta energy: -218.361 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2374.695199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.695199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.492281 (E_RNA) where: Base-Base interactions energy: -1714.157 where: short stacking energy: -667.352 Base-Backbone interact. energy: -0.598 local terms energy: -662.737366 where: bonds (distance) C4'-P energy: -124.146 bonds (distance) P-C4' energy: -124.298 flat angles C4'-P-C4' energy: -123.342 flat angles P-C4'-P energy: -87.315 tors. eta vs tors. theta energy: -203.636 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2331.444949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.444949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.592605 (E_RNA) where: Base-Base interactions energy: -1674.181 where: short stacking energy: -707.429 Base-Backbone interact. energy: -0.025 local terms energy: -660.386493 where: bonds (distance) C4'-P energy: -107.595 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -143.746 flat angles P-C4'-P energy: -88.101 tors. eta vs tors. theta energy: -208.135 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2269.907219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.907219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.408213 (E_RNA) where: Base-Base interactions energy: -1629.218 where: short stacking energy: -670.240 Base-Backbone interact. energy: -2.021 local terms energy: -644.169085 where: bonds (distance) C4'-P energy: -109.948 bonds (distance) P-C4' energy: -115.486 flat angles C4'-P-C4' energy: -139.292 flat angles P-C4'-P energy: -83.160 tors. eta vs tors. theta energy: -196.283 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2228.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.074200 (E_RNA) where: Base-Base interactions energy: -1590.487 where: short stacking energy: -657.659 Base-Backbone interact. energy: -2.433 local terms energy: -644.154126 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -117.725 flat angles C4'-P-C4' energy: -144.956 flat angles P-C4'-P energy: -84.530 tors. eta vs tors. theta energy: -197.208 Dist. restrs. and SS energy: 9.018 (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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2166.213665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.213665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.982021 (E_RNA) where: Base-Base interactions energy: -1562.615 where: short stacking energy: -642.880 Base-Backbone interact. energy: -0.338 local terms energy: -608.029030 where: bonds (distance) C4'-P energy: -101.450 bonds (distance) P-C4' energy: -110.688 flat angles C4'-P-C4' energy: -129.399 flat angles P-C4'-P energy: -73.694 tors. eta vs tors. theta energy: -192.798 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2087.709031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.709031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.292727 (E_RNA) where: Base-Base interactions energy: -1502.796 where: short stacking energy: -625.029 Base-Backbone interact. energy: 0.727 local terms energy: -591.224365 where: bonds (distance) C4'-P energy: -101.438 bonds (distance) P-C4' energy: -115.861 flat angles C4'-P-C4' energy: -111.080 flat angles P-C4'-P energy: -89.930 tors. eta vs tors. theta energy: -172.915 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1923.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.200900 (E_RNA) where: Base-Base interactions energy: -1398.096 where: short stacking energy: -573.622 Base-Backbone interact. energy: 1.007 local terms energy: -538.111034 where: bonds (distance) C4'-P energy: -88.362 bonds (distance) P-C4' energy: -97.441 flat angles C4'-P-C4' energy: -123.228 flat angles P-C4'-P energy: -64.401 tors. eta vs tors. theta energy: -164.679 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2591.047459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.047459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.688744 (E_RNA) where: Base-Base interactions energy: -1851.466 where: short stacking energy: -779.620 Base-Backbone interact. energy: -0.790 local terms energy: -740.432966 where: bonds (distance) C4'-P energy: -136.668 bonds (distance) P-C4' energy: -135.289 flat angles C4'-P-C4' energy: -152.841 flat angles P-C4'-P energy: -91.013 tors. eta vs tors. theta energy: -224.622 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2489.883235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.883235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.478011 (E_RNA) where: Base-Base interactions energy: -1767.476 where: short stacking energy: -748.341 Base-Backbone interact. energy: -2.019 local terms energy: -723.982212 where: bonds (distance) C4'-P energy: -130.060 bonds (distance) P-C4' energy: -132.565 flat angles C4'-P-C4' energy: -148.233 flat angles P-C4'-P energy: -98.467 tors. eta vs tors. theta energy: -214.657 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2452.000077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.000077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.352201 (E_RNA) where: Base-Base interactions energy: -1754.385 where: short stacking energy: -739.715 Base-Backbone interact. energy: 0.621 local terms energy: -703.587648 where: bonds (distance) C4'-P energy: -118.424 bonds (distance) P-C4' energy: -105.441 flat angles C4'-P-C4' energy: -155.167 flat angles P-C4'-P energy: -108.665 tors. eta vs tors. theta energy: -215.891 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2394.474579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.474579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.528940 (E_RNA) where: Base-Base interactions energy: -1726.240 where: short stacking energy: -720.540 Base-Backbone interact. energy: -3.394 local terms energy: -669.894905 where: bonds (distance) C4'-P energy: -115.626 bonds (distance) P-C4' energy: -91.832 flat angles C4'-P-C4' energy: -142.071 flat angles P-C4'-P energy: -101.305 tors. eta vs tors. theta energy: -219.061 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2337.152894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.152894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.343488 (E_RNA) where: Base-Base interactions energy: -1658.411 where: short stacking energy: -694.858 Base-Backbone interact. energy: -1.955 local terms energy: -681.977531 where: bonds (distance) C4'-P energy: -123.322 bonds (distance) P-C4' energy: -126.034 flat angles C4'-P-C4' energy: -143.468 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -194.757 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2315.989974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.989974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.095477 (E_RNA) where: Base-Base interactions energy: -1684.938 where: short stacking energy: -707.232 Base-Backbone interact. energy: -0.593 local terms energy: -636.564505 where: bonds (distance) C4'-P energy: -100.640 bonds (distance) P-C4' energy: -107.648 flat angles C4'-P-C4' energy: -135.464 flat angles P-C4'-P energy: -98.332 tors. eta vs tors. theta energy: -194.480 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2277.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.242150 (E_RNA) where: Base-Base interactions energy: -1627.265 where: short stacking energy: -653.159 Base-Backbone interact. energy: 0.200 local terms energy: -657.177296 where: bonds (distance) C4'-P energy: -107.234 bonds (distance) P-C4' energy: -117.896 flat angles C4'-P-C4' energy: -140.137 flat angles P-C4'-P energy: -96.612 tors. eta vs tors. theta energy: -195.299 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2141.897170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.897170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.169527 (E_RNA) where: Base-Base interactions energy: -1544.179 where: short stacking energy: -629.521 Base-Backbone interact. energy: -1.470 local terms energy: -602.521089 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -113.662 flat angles C4'-P-C4' energy: -125.886 flat angles P-C4'-P energy: -63.370 tors. eta vs tors. theta energy: -184.122 Dist. restrs. and SS energy: 6.272 (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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2037.135963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.135963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.979445 (E_RNA) where: Base-Base interactions energy: -1464.177 where: short stacking energy: -604.515 Base-Backbone interact. energy: -0.396 local terms energy: -584.406037 where: bonds (distance) C4'-P energy: -104.637 bonds (distance) P-C4' energy: -102.654 flat angles C4'-P-C4' energy: -119.706 flat angles P-C4'-P energy: -77.625 tors. eta vs tors. theta energy: -179.783 Dist. restrs. and SS energy: 11.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -2018.422265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.422265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.698367 (E_RNA) where: Base-Base interactions energy: -1498.242 where: short stacking energy: -607.882 Base-Backbone interact. energy: 1.278 local terms energy: -535.734840 where: bonds (distance) C4'-P energy: -75.602 bonds (distance) P-C4' energy: -96.626 flat angles C4'-P-C4' energy: -116.063 flat angles P-C4'-P energy: -69.955 tors. eta vs tors. theta energy: -177.489 Dist. restrs. and SS energy: 14.276 (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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2567.975883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.975883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.499856 (E_RNA) where: Base-Base interactions energy: -1829.325 where: short stacking energy: -750.966 Base-Backbone interact. energy: -2.724 local terms energy: -737.451041 where: bonds (distance) C4'-P energy: -134.464 bonds (distance) P-C4' energy: -141.726 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -99.651 tors. eta vs tors. theta energy: -211.778 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2511.303196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.303196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.695436 (E_RNA) where: Base-Base interactions energy: -1786.671 where: short stacking energy: -733.642 Base-Backbone interact. energy: -4.603 local terms energy: -722.422007 where: bonds (distance) C4'-P energy: -117.164 bonds (distance) P-C4' energy: -131.229 flat angles C4'-P-C4' energy: -148.909 flat angles P-C4'-P energy: -103.086 tors. eta vs tors. theta energy: -222.033 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2464.135368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.135368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.731330 (E_RNA) where: Base-Base interactions energy: -1755.769 where: short stacking energy: -732.433 Base-Backbone interact. energy: 0.343 local terms energy: -712.305318 where: bonds (distance) C4'-P energy: -130.105 bonds (distance) P-C4' energy: -137.656 flat angles C4'-P-C4' energy: -145.524 flat angles P-C4'-P energy: -89.662 tors. eta vs tors. theta energy: -209.358 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2403.052497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.052497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.764321 (E_RNA) where: Base-Base interactions energy: -1734.324 where: short stacking energy: -698.472 Base-Backbone interact. energy: -0.123 local terms energy: -671.317664 where: bonds (distance) C4'-P energy: -108.647 bonds (distance) P-C4' energy: -120.359 flat angles C4'-P-C4' energy: -130.329 flat angles P-C4'-P energy: -104.709 tors. eta vs tors. theta energy: -207.275 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2341.169036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.169036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.805925 (E_RNA) where: Base-Base interactions energy: -1690.269 where: short stacking energy: -702.345 Base-Backbone interact. energy: -1.221 local terms energy: -652.315602 where: bonds (distance) C4'-P energy: -102.095 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -145.979 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -199.467 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2298.084999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.084999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.332380 (E_RNA) where: Base-Base interactions energy: -1653.518 where: short stacking energy: -681.736 Base-Backbone interact. energy: 2.532 local terms energy: -651.345728 where: bonds (distance) C4'-P energy: -115.195 bonds (distance) P-C4' energy: -112.549 flat angles C4'-P-C4' energy: -114.480 flat angles P-C4'-P energy: -106.566 tors. eta vs tors. theta energy: -202.556 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2220.480068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.480068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.876393 (E_RNA) where: Base-Base interactions energy: -1606.945 where: short stacking energy: -646.139 Base-Backbone interact. energy: -1.934 local terms energy: -618.998046 where: bonds (distance) C4'-P energy: -91.041 bonds (distance) P-C4' energy: -123.596 flat angles C4'-P-C4' energy: -131.717 flat angles P-C4'-P energy: -71.365 tors. eta vs tors. theta energy: -201.278 Dist. restrs. and SS energy: 7.396 (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: 81 Temperature: 1.250000 Total energy: -2156.430914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.430914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.903339 (E_RNA) where: Base-Base interactions energy: -1573.603 where: short stacking energy: -640.157 Base-Backbone interact. energy: -2.012 local terms energy: -584.287860 where: bonds (distance) C4'-P energy: -105.696 bonds (distance) P-C4' energy: -80.067 flat angles C4'-P-C4' energy: -130.644 flat angles P-C4'-P energy: -79.009 tors. eta vs tors. theta energy: -188.873 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2028.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.315886 (E_RNA) where: Base-Base interactions energy: -1449.067 where: short stacking energy: -593.444 Base-Backbone interact. energy: 2.516 local terms energy: -593.765672 where: bonds (distance) C4'-P energy: -99.421 bonds (distance) P-C4' energy: -112.396 flat angles C4'-P-C4' energy: -135.778 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -166.961 Dist. restrs. and SS energy: 12.173 (S_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: 81 Temperature: 1.350000 Total energy: -2078.216363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.216363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.034978 (E_RNA) where: Base-Base interactions energy: -1517.416 where: short stacking energy: -596.213 Base-Backbone interact. energy: -3.078 local terms energy: -564.541690 where: bonds (distance) C4'-P energy: -92.572 bonds (distance) P-C4' energy: -111.493 flat angles C4'-P-C4' energy: -113.117 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -180.111 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2551.362718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.362718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.696567 (E_RNA) where: Base-Base interactions energy: -1825.063 where: short stacking energy: -760.575 Base-Backbone interact. energy: -2.267 local terms energy: -727.366204 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -135.222 flat angles C4'-P-C4' energy: -163.531 flat angles P-C4'-P energy: -94.448 tors. eta vs tors. theta energy: -210.740 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2497.138943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.138943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.309124 (E_RNA) where: Base-Base interactions energy: -1793.622 where: short stacking energy: -752.513 Base-Backbone interact. energy: -2.866 local terms energy: -703.820523 where: bonds (distance) C4'-P energy: -118.837 bonds (distance) P-C4' energy: -123.599 flat angles C4'-P-C4' energy: -154.710 flat angles P-C4'-P energy: -92.290 tors. eta vs tors. theta energy: -214.385 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2450.784996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.784996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.769111 (E_RNA) where: Base-Base interactions energy: -1769.135 where: short stacking energy: -724.149 Base-Backbone interact. energy: -1.723 local terms energy: -682.911688 where: bonds (distance) C4'-P energy: -118.456 bonds (distance) P-C4' energy: -124.636 flat angles C4'-P-C4' energy: -142.312 flat angles P-C4'-P energy: -89.853 tors. eta vs tors. theta energy: -207.654 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2422.020961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.020961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.927133 (E_RNA) where: Base-Base interactions energy: -1765.422 where: short stacking energy: -735.798 Base-Backbone interact. energy: -1.190 local terms energy: -659.314829 where: bonds (distance) C4'-P energy: -112.767 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -133.766 flat angles P-C4'-P energy: -83.494 tors. eta vs tors. theta energy: -211.794 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2338.490916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.490916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.389611 (E_RNA) where: Base-Base interactions energy: -1677.473 where: short stacking energy: -700.167 Base-Backbone interact. energy: 0.725 local terms energy: -665.641591 where: bonds (distance) C4'-P energy: -115.960 bonds (distance) P-C4' energy: -124.852 flat angles C4'-P-C4' energy: -139.590 flat angles P-C4'-P energy: -88.254 tors. eta vs tors. theta energy: -196.986 Dist. restrs. and SS energy: 3.899 (S_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: -2295.722942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.722942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.820420 (E_RNA) where: Base-Base interactions energy: -1670.411 where: short stacking energy: -686.485 Base-Backbone interact. energy: -0.415 local terms energy: -628.994319 where: bonds (distance) C4'-P energy: -96.303 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -125.155 flat angles P-C4'-P energy: -95.404 tors. eta vs tors. theta energy: -193.996 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2225.872203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.872203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.391589 (E_RNA) where: Base-Base interactions energy: -1586.906 where: short stacking energy: -666.256 Base-Backbone interact. energy: -3.725 local terms energy: -641.761429 where: bonds (distance) C4'-P energy: -121.162 bonds (distance) P-C4' energy: -112.954 flat angles C4'-P-C4' energy: -123.665 flat angles P-C4'-P energy: -90.217 tors. eta vs tors. theta energy: -193.763 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2183.397588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.397588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.656558 (E_RNA) where: Base-Base interactions energy: -1562.685 where: short stacking energy: -657.893 Base-Backbone interact. energy: -2.072 local terms energy: -626.899903 where: bonds (distance) C4'-P energy: -110.631 bonds (distance) P-C4' energy: -102.346 flat angles C4'-P-C4' energy: -135.237 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -193.780 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2114.904945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.904945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.414999 (E_RNA) where: Base-Base interactions energy: -1547.365 where: short stacking energy: -641.519 Base-Backbone interact. energy: -2.004 local terms energy: -576.046569 where: bonds (distance) C4'-P energy: -92.906 bonds (distance) P-C4' energy: -99.511 flat angles C4'-P-C4' energy: -118.655 flat angles P-C4'-P energy: -73.334 tors. eta vs tors. theta energy: -191.640 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1959.986985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.986985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.760291 (E_RNA) where: Base-Base interactions energy: -1434.542 where: short stacking energy: -568.162 Base-Backbone interact. energy: -1.740 local terms energy: -533.477747 where: bonds (distance) C4'-P energy: -88.747 bonds (distance) P-C4' energy: -104.149 flat angles C4'-P-C4' energy: -117.435 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -158.545 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2545.019862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.019862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.962578 (E_RNA) where: Base-Base interactions energy: -1830.527 where: short stacking energy: -771.723 Base-Backbone interact. energy: -3.932 local terms energy: -714.503303 where: bonds (distance) C4'-P energy: -119.517 bonds (distance) P-C4' energy: -125.384 flat angles C4'-P-C4' energy: -160.279 flat angles P-C4'-P energy: -96.852 tors. eta vs tors. theta energy: -212.472 Dist. restrs. and SS energy: 3.943 (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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2506.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.695674 (E_RNA) where: Base-Base interactions energy: -1773.892 where: short stacking energy: -754.726 Base-Backbone interact. energy: -3.638 local terms energy: -732.165042 where: bonds (distance) C4'-P energy: -137.227 bonds (distance) P-C4' energy: -133.047 flat angles C4'-P-C4' energy: -140.243 flat angles P-C4'-P energy: -110.176 tors. eta vs tors. theta energy: -211.472 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2471.640799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.640799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.404349 (E_RNA) where: Base-Base interactions energy: -1745.855 where: short stacking energy: -753.346 Base-Backbone interact. energy: -3.094 local terms energy: -726.455629 where: bonds (distance) C4'-P energy: -125.520 bonds (distance) P-C4' energy: -135.193 flat angles C4'-P-C4' energy: -150.810 flat angles P-C4'-P energy: -102.317 tors. eta vs tors. theta energy: -212.616 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2409.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.801632 (E_RNA) where: Base-Base interactions energy: -1739.813 where: short stacking energy: -715.086 Base-Backbone interact. energy: -1.238 local terms energy: -671.750956 where: bonds (distance) C4'-P energy: -122.126 bonds (distance) P-C4' energy: -106.934 flat angles C4'-P-C4' energy: -138.196 flat angles P-C4'-P energy: -99.407 tors. eta vs tors. theta energy: -205.088 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2340.985104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.985104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.937952 (E_RNA) where: Base-Base interactions energy: -1664.733 where: short stacking energy: -677.778 Base-Backbone interact. energy: -2.094 local terms energy: -678.111588 where: bonds (distance) C4'-P energy: -102.172 bonds (distance) P-C4' energy: -125.142 flat angles C4'-P-C4' energy: -138.811 flat angles P-C4'-P energy: -109.854 tors. eta vs tors. theta energy: -202.132 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2264.276058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.276058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.972099 (E_RNA) where: Base-Base interactions energy: -1652.790 where: short stacking energy: -664.698 Base-Backbone interact. energy: 1.575 local terms energy: -616.757889 where: bonds (distance) C4'-P energy: -97.462 bonds (distance) P-C4' energy: -110.885 flat angles C4'-P-C4' energy: -136.195 flat angles P-C4'-P energy: -87.220 tors. eta vs tors. theta energy: -184.996 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2217.436320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.436320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.893839 (E_RNA) where: Base-Base interactions energy: -1609.893 where: short stacking energy: -658.388 Base-Backbone interact. energy: 1.575 local terms energy: -615.576247 where: bonds (distance) C4'-P energy: -104.943 bonds (distance) P-C4' energy: -110.267 flat angles C4'-P-C4' energy: -145.409 flat angles P-C4'-P energy: -64.630 tors. eta vs tors. theta energy: -190.327 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2180.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.437359 (E_RNA) where: Base-Base interactions energy: -1566.368 where: short stacking energy: -640.383 Base-Backbone interact. energy: 1.997 local terms energy: -620.066872 where: bonds (distance) C4'-P energy: -94.044 bonds (distance) P-C4' energy: -116.777 flat angles C4'-P-C4' energy: -139.573 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -190.320 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2084.174197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.174197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.588057 (E_RNA) where: Base-Base interactions energy: -1474.314 where: short stacking energy: -628.008 Base-Backbone interact. energy: -2.257 local terms energy: -618.016878 where: bonds (distance) C4'-P energy: -112.498 bonds (distance) P-C4' energy: -99.034 flat angles C4'-P-C4' energy: -132.628 flat angles P-C4'-P energy: -89.236 tors. eta vs tors. theta energy: -184.620 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1992.485421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.485421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.028129 (E_RNA) where: Base-Base interactions energy: -1453.931 where: short stacking energy: -615.506 Base-Backbone interact. energy: 1.029 local terms energy: -556.125476 where: bonds (distance) C4'-P energy: -96.912 bonds (distance) P-C4' energy: -94.798 flat angles C4'-P-C4' energy: -117.913 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -173.704 Dist. restrs. and SS energy: 16.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2555.017605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.017605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.223628 (E_RNA) where: Base-Base interactions energy: -1825.879 where: short stacking energy: -775.528 Base-Backbone interact. energy: -1.010 local terms energy: -731.333712 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -130.244 flat angles C4'-P-C4' energy: -151.153 flat angles P-C4'-P energy: -99.386 tors. eta vs tors. theta energy: -220.364 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2522.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.100838 (E_RNA) where: Base-Base interactions energy: -1791.486 where: short stacking energy: -764.899 Base-Backbone interact. energy: -0.844 local terms energy: -731.770629 where: bonds (distance) C4'-P energy: -119.792 bonds (distance) P-C4' energy: -139.031 flat angles C4'-P-C4' energy: -145.548 flat angles P-C4'-P energy: -102.030 tors. eta vs tors. theta energy: -225.369 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2438.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.674762 (E_RNA) where: Base-Base interactions energy: -1743.125 where: short stacking energy: -727.599 Base-Backbone interact. energy: -0.321 local terms energy: -698.228645 where: bonds (distance) C4'-P energy: -126.078 bonds (distance) P-C4' energy: -118.149 flat angles C4'-P-C4' energy: -147.246 flat angles P-C4'-P energy: -98.916 tors. eta vs tors. theta energy: -207.839 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2399.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.356257 (E_RNA) where: Base-Base interactions energy: -1719.454 where: short stacking energy: -707.734 Base-Backbone interact. energy: -3.241 local terms energy: -680.661755 where: bonds (distance) C4'-P energy: -118.875 bonds (distance) P-C4' energy: -100.243 flat angles C4'-P-C4' energy: -145.353 flat angles P-C4'-P energy: -98.568 tors. eta vs tors. theta energy: -217.623 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2321.453784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.453784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.902469 (E_RNA) where: Base-Base interactions energy: -1677.906 where: short stacking energy: -716.309 Base-Backbone interact. energy: 0.009 local terms energy: -645.004923 where: bonds (distance) C4'-P energy: -117.910 bonds (distance) P-C4' energy: -106.053 flat angles C4'-P-C4' energy: -139.446 flat angles P-C4'-P energy: -82.550 tors. eta vs tors. theta energy: -199.045 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2289.448955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.448955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.925886 (E_RNA) where: Base-Base interactions energy: -1635.778 where: short stacking energy: -676.434 Base-Backbone interact. energy: 3.863 local terms energy: -663.010989 where: bonds (distance) C4'-P energy: -111.710 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -142.488 flat angles P-C4'-P energy: -88.681 tors. eta vs tors. theta energy: -206.368 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2204.855430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.855430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.970241 (E_RNA) where: Base-Base interactions energy: -1587.842 where: short stacking energy: -657.408 Base-Backbone interact. energy: -1.041 local terms energy: -619.086522 where: bonds (distance) C4'-P energy: -102.621 bonds (distance) P-C4' energy: -129.240 flat angles C4'-P-C4' energy: -137.551 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -189.100 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2178.328390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.328390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.399820 (E_RNA) where: Base-Base interactions energy: -1585.544 where: short stacking energy: -650.521 Base-Backbone interact. energy: 2.457 local terms energy: -600.312084 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -111.928 flat angles C4'-P-C4' energy: -118.775 flat angles P-C4'-P energy: -74.766 tors. eta vs tors. theta energy: -186.402 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2128.581901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.581901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.419948 (E_RNA) where: Base-Base interactions energy: -1548.237 where: short stacking energy: -627.345 Base-Backbone interact. energy: 3.440 local terms energy: -594.623015 where: bonds (distance) C4'-P energy: -112.091 bonds (distance) P-C4' energy: -103.786 flat angles C4'-P-C4' energy: -118.868 flat angles P-C4'-P energy: -73.741 tors. eta vs tors. theta energy: -186.136 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1942.832367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.832367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.695115 (E_RNA) where: Base-Base interactions energy: -1396.768 where: short stacking energy: -594.173 Base-Backbone interact. energy: 1.419 local terms energy: -558.346007 where: bonds (distance) C4'-P energy: -106.603 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -114.133 flat angles P-C4'-P energy: -75.608 tors. eta vs tors. theta energy: -167.770 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2565.623683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.278565 (E_RNA) where: Base-Base interactions energy: -1848.140 where: short stacking energy: -779.441 Base-Backbone interact. energy: -0.155 local terms energy: -719.982880 where: bonds (distance) C4'-P energy: -120.810 bonds (distance) P-C4' energy: -126.621 flat angles C4'-P-C4' energy: -145.737 flat angles P-C4'-P energy: -105.178 tors. eta vs tors. theta energy: -221.636 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2525.186172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.186172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.216621 (E_RNA) where: Base-Base interactions energy: -1796.773 where: short stacking energy: -738.721 Base-Backbone interact. energy: 0.406 local terms energy: -732.848956 where: bonds (distance) C4'-P energy: -120.519 bonds (distance) P-C4' energy: -126.654 flat angles C4'-P-C4' energy: -147.783 flat angles P-C4'-P energy: -114.207 tors. eta vs tors. theta energy: -223.685 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2457.427741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.427741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.668875 (E_RNA) where: Base-Base interactions energy: -1763.592 where: short stacking energy: -720.507 Base-Backbone interact. energy: -0.028 local terms energy: -696.049176 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -131.405 flat angles C4'-P-C4' energy: -146.974 flat angles P-C4'-P energy: -101.320 tors. eta vs tors. theta energy: -207.596 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2368.362120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.362120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.876381 (E_RNA) where: Base-Base interactions energy: -1713.851 where: short stacking energy: -703.783 Base-Backbone interact. energy: -2.713 local terms energy: -654.312486 where: bonds (distance) C4'-P energy: -108.590 bonds (distance) P-C4' energy: -134.210 flat angles C4'-P-C4' energy: -132.747 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -194.752 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2361.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.279009 (E_RNA) where: Base-Base interactions energy: -1697.860 where: short stacking energy: -700.484 Base-Backbone interact. energy: 1.750 local terms energy: -673.168630 where: bonds (distance) C4'-P energy: -116.454 bonds (distance) P-C4' energy: -123.292 flat angles C4'-P-C4' energy: -134.773 flat angles P-C4'-P energy: -94.203 tors. eta vs tors. theta energy: -204.446 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2311.254129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.254129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.797994 (E_RNA) where: Base-Base interactions energy: -1669.318 where: short stacking energy: -696.139 Base-Backbone interact. energy: -1.329 local terms energy: -645.150586 where: bonds (distance) C4'-P energy: -107.762 bonds (distance) P-C4' energy: -106.049 flat angles C4'-P-C4' energy: -138.592 flat angles P-C4'-P energy: -79.993 tors. eta vs tors. theta energy: -212.755 Dist. restrs. and SS energy: 4.544 (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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2225.867769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.867769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.712317 (E_RNA) where: Base-Base interactions energy: -1609.331 where: short stacking energy: -631.320 Base-Backbone interact. energy: 0.131 local terms energy: -624.512810 where: bonds (distance) C4'-P energy: -100.450 bonds (distance) P-C4' energy: -111.589 flat angles C4'-P-C4' energy: -130.481 flat angles P-C4'-P energy: -104.063 tors. eta vs tors. theta energy: -177.930 Dist. restrs. and SS energy: 7.845 (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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2161.816035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.816035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.177772 (E_RNA) where: Base-Base interactions energy: -1571.797 where: short stacking energy: -647.988 Base-Backbone interact. energy: -1.472 local terms energy: -593.909402 where: bonds (distance) C4'-P energy: -104.427 bonds (distance) P-C4' energy: -105.664 flat angles C4'-P-C4' energy: -127.044 flat angles P-C4'-P energy: -77.333 tors. eta vs tors. theta energy: -179.441 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -2104.553062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.553062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.980604 (E_RNA) where: Base-Base interactions energy: -1511.520 where: short stacking energy: -626.427 Base-Backbone interact. energy: -1.756 local terms energy: -599.704400 where: bonds (distance) C4'-P energy: -96.269 bonds (distance) P-C4' energy: -117.294 flat angles C4'-P-C4' energy: -130.274 flat angles P-C4'-P energy: -71.192 tors. eta vs tors. theta energy: -184.676 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: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1981.714040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.714040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.056381 (E_RNA) where: Base-Base interactions energy: -1441.296 where: short stacking energy: -576.434 Base-Backbone interact. energy: 1.344 local terms energy: -549.103938 where: bonds (distance) C4'-P energy: -91.371 bonds (distance) P-C4' energy: -102.755 flat angles C4'-P-C4' energy: -116.784 flat angles P-C4'-P energy: -70.895 tors. eta vs tors. theta energy: -167.298 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2548.957719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.957719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.787712 (E_RNA) where: Base-Base interactions energy: -1817.969 where: short stacking energy: -777.616 Base-Backbone interact. energy: 1.913 local terms energy: -737.731830 where: bonds (distance) C4'-P energy: -122.079 bonds (distance) P-C4' energy: -132.519 flat angles C4'-P-C4' energy: -153.975 flat angles P-C4'-P energy: -106.410 tors. eta vs tors. theta energy: -222.749 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2510.391287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.391287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.027416 (E_RNA) where: Base-Base interactions energy: -1798.936 where: short stacking energy: -761.440 Base-Backbone interact. energy: -1.501 local terms energy: -712.590454 where: bonds (distance) C4'-P energy: -122.776 bonds (distance) P-C4' energy: -127.182 flat angles C4'-P-C4' energy: -151.568 flat angles P-C4'-P energy: -105.608 tors. eta vs tors. theta energy: -205.456 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2453.495741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.495741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.865349 (E_RNA) where: Base-Base interactions energy: -1777.164 where: short stacking energy: -733.883 Base-Backbone interact. energy: -2.546 local terms energy: -678.155223 where: bonds (distance) C4'-P energy: -106.151 bonds (distance) P-C4' energy: -126.696 flat angles C4'-P-C4' energy: -143.916 flat angles P-C4'-P energy: -94.454 tors. eta vs tors. theta energy: -206.938 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2386.378064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.378064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.669026 (E_RNA) where: Base-Base interactions energy: -1723.372 where: short stacking energy: -724.931 Base-Backbone interact. energy: -2.105 local terms energy: -664.191951 where: bonds (distance) C4'-P energy: -106.989 bonds (distance) P-C4' energy: -106.688 flat angles C4'-P-C4' energy: -148.138 flat angles P-C4'-P energy: -96.482 tors. eta vs tors. theta energy: -205.895 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2372.610382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.610382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.228998 (E_RNA) where: Base-Base interactions energy: -1700.071 where: short stacking energy: -685.015 Base-Backbone interact. energy: -1.031 local terms energy: -679.127041 where: bonds (distance) C4'-P energy: -128.431 bonds (distance) P-C4' energy: -108.292 flat angles C4'-P-C4' energy: -148.433 flat angles P-C4'-P energy: -87.919 tors. eta vs tors. theta energy: -206.053 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2297.064774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.064774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.781640 (E_RNA) where: Base-Base interactions energy: -1656.621 where: short stacking energy: -691.148 Base-Backbone interact. energy: -4.036 local terms energy: -641.124880 where: bonds (distance) C4'-P energy: -110.170 bonds (distance) P-C4' energy: -108.524 flat angles C4'-P-C4' energy: -121.176 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -210.810 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2228.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.789174 (E_RNA) where: Base-Base interactions energy: -1585.737 where: short stacking energy: -612.328 Base-Backbone interact. energy: -1.380 local terms energy: -645.671594 where: bonds (distance) C4'-P energy: -113.423 bonds (distance) P-C4' energy: -110.831 flat angles C4'-P-C4' energy: -139.363 flat angles P-C4'-P energy: -90.525 tors. eta vs tors. theta energy: -191.530 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2163.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.359299 (E_RNA) where: Base-Base interactions energy: -1552.950 where: short stacking energy: -617.376 Base-Backbone interact. energy: 1.575 local terms energy: -620.984876 where: bonds (distance) C4'-P energy: -97.012 bonds (distance) P-C4' energy: -113.774 flat angles C4'-P-C4' energy: -135.850 flat angles P-C4'-P energy: -95.731 tors. eta vs tors. theta energy: -178.618 Dist. restrs. and SS energy: 8.750 (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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2105.629867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.629867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.209144 (E_RNA) where: Base-Base interactions energy: -1538.272 where: short stacking energy: -627.134 Base-Backbone interact. energy: -2.942 local terms energy: -570.995172 where: bonds (distance) C4'-P energy: -88.207 bonds (distance) P-C4' energy: -87.104 flat angles C4'-P-C4' energy: -126.876 flat angles P-C4'-P energy: -75.293 tors. eta vs tors. theta energy: -193.514 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1952.621813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.621813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.731653 (E_RNA) where: Base-Base interactions energy: -1424.321 where: short stacking energy: -579.584 Base-Backbone interact. energy: -1.428 local terms energy: -537.982250 where: bonds (distance) C4'-P energy: -90.154 bonds (distance) P-C4' energy: -83.067 flat angles C4'-P-C4' energy: -119.590 flat angles P-C4'-P energy: -75.482 tors. eta vs tors. theta energy: -169.690 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2565.668180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.668180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.429993 (E_RNA) where: Base-Base interactions energy: -1833.864 where: short stacking energy: -764.745 Base-Backbone interact. energy: -1.519 local terms energy: -734.047502 where: bonds (distance) C4'-P energy: -130.468 bonds (distance) P-C4' energy: -130.525 flat angles C4'-P-C4' energy: -155.133 flat angles P-C4'-P energy: -107.607 tors. eta vs tors. theta energy: -210.314 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2519.490347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.490347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.739367 (E_RNA) where: Base-Base interactions energy: -1777.459 where: short stacking energy: -748.760 Base-Backbone interact. energy: -4.419 local terms energy: -739.861096 where: bonds (distance) C4'-P energy: -128.158 bonds (distance) P-C4' energy: -139.828 flat angles C4'-P-C4' energy: -151.642 flat angles P-C4'-P energy: -97.756 tors. eta vs tors. theta energy: -222.477 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2461.506153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.506153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.153514 (E_RNA) where: Base-Base interactions energy: -1758.768 where: short stacking energy: -728.298 Base-Backbone interact. energy: -2.910 local terms energy: -702.474756 where: bonds (distance) C4'-P energy: -128.274 bonds (distance) P-C4' energy: -118.610 flat angles C4'-P-C4' energy: -154.935 flat angles P-C4'-P energy: -86.718 tors. eta vs tors. theta energy: -213.937 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2415.577684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.577684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.148736 (E_RNA) where: Base-Base interactions energy: -1715.849 where: short stacking energy: -723.832 Base-Backbone interact. energy: -3.002 local terms energy: -700.297744 where: bonds (distance) C4'-P energy: -123.094 bonds (distance) P-C4' energy: -125.728 flat angles C4'-P-C4' energy: -145.842 flat angles P-C4'-P energy: -97.307 tors. eta vs tors. theta energy: -208.326 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2370.912557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.912557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.051252 (E_RNA) where: Base-Base interactions energy: -1723.516 where: short stacking energy: -686.592 Base-Backbone interact. energy: -2.503 local terms energy: -647.032701 where: bonds (distance) C4'-P energy: -109.392 bonds (distance) P-C4' energy: -109.063 flat angles C4'-P-C4' energy: -137.216 flat angles P-C4'-P energy: -98.504 tors. eta vs tors. theta energy: -192.857 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2301.633147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.633147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.797083 (E_RNA) where: Base-Base interactions energy: -1669.094 where: short stacking energy: -685.828 Base-Backbone interact. energy: -0.840 local terms energy: -636.862931 where: bonds (distance) C4'-P energy: -98.993 bonds (distance) P-C4' energy: -124.227 flat angles C4'-P-C4' energy: -126.204 flat angles P-C4'-P energy: -90.988 tors. eta vs tors. theta energy: -196.451 Dist. restrs. and SS energy: 5.164 (S_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: 87 Temperature: 1.200000 Total energy: -2229.623890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.623890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.359333 (E_RNA) where: Base-Base interactions energy: -1615.686 where: short stacking energy: -663.998 Base-Backbone interact. energy: -2.385 local terms energy: -615.288203 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -92.199 flat angles C4'-P-C4' energy: -139.093 flat angles P-C4'-P energy: -81.511 tors. eta vs tors. theta energy: -198.505 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2149.154663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.154663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.700093 (E_RNA) where: Base-Base interactions energy: -1550.079 where: short stacking energy: -632.044 Base-Backbone interact. energy: -5.069 local terms energy: -597.552672 where: bonds (distance) C4'-P energy: -100.871 bonds (distance) P-C4' energy: -105.253 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -80.653 tors. eta vs tors. theta energy: -183.791 Dist. restrs. and SS energy: 3.545 (S_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: 87 Temperature: 1.300000 Total energy: -2154.528400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.528400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.092824 (E_RNA) where: Base-Base interactions energy: -1559.311 where: short stacking energy: -628.422 Base-Backbone interact. energy: -3.416 local terms energy: -598.365748 where: bonds (distance) C4'-P energy: -109.734 bonds (distance) P-C4' energy: -86.342 flat angles C4'-P-C4' energy: -133.401 flat angles P-C4'-P energy: -86.375 tors. eta vs tors. theta energy: -182.514 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1941.719492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.719492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.263949 (E_RNA) where: Base-Base interactions energy: -1417.277 where: short stacking energy: -584.765 Base-Backbone interact. energy: -3.146 local terms energy: -537.841005 where: bonds (distance) C4'-P energy: -81.280 bonds (distance) P-C4' energy: -102.509 flat angles C4'-P-C4' energy: -118.459 flat angles P-C4'-P energy: -73.635 tors. eta vs tors. theta energy: -161.957 Dist. restrs. and SS energy: 16.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2542.540124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.540124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.559888 (E_RNA) where: Base-Base interactions energy: -1822.214 where: short stacking energy: -749.731 Base-Backbone interact. energy: -2.011 local terms energy: -721.334655 where: bonds (distance) C4'-P energy: -125.520 bonds (distance) P-C4' energy: -118.451 flat angles C4'-P-C4' energy: -160.989 flat angles P-C4'-P energy: -103.115 tors. eta vs tors. theta energy: -213.260 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2521.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.736870 (E_RNA) where: Base-Base interactions energy: -1796.920 where: short stacking energy: -757.377 Base-Backbone interact. energy: -0.119 local terms energy: -726.696881 where: bonds (distance) C4'-P energy: -122.719 bonds (distance) P-C4' energy: -124.086 flat angles C4'-P-C4' energy: -143.186 flat angles P-C4'-P energy: -109.291 tors. eta vs tors. theta energy: -227.416 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2437.724950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.724950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.854672 (E_RNA) where: Base-Base interactions energy: -1765.282 where: short stacking energy: -717.745 Base-Backbone interact. energy: -1.222 local terms energy: -673.350710 where: bonds (distance) C4'-P energy: -104.767 bonds (distance) P-C4' energy: -109.786 flat angles C4'-P-C4' energy: -148.731 flat angles P-C4'-P energy: -96.327 tors. eta vs tors. theta energy: -213.740 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2381.297778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.297778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.625911 (E_RNA) where: Base-Base interactions energy: -1718.127 where: short stacking energy: -699.018 Base-Backbone interact. energy: -1.291 local terms energy: -664.207807 where: bonds (distance) C4'-P energy: -117.344 bonds (distance) P-C4' energy: -123.776 flat angles C4'-P-C4' energy: -146.390 flat angles P-C4'-P energy: -78.054 tors. eta vs tors. theta energy: -198.644 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2377.926851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.926851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.208889 (E_RNA) where: Base-Base interactions energy: -1728.186 where: short stacking energy: -703.695 Base-Backbone interact. energy: -1.804 local terms energy: -653.219478 where: bonds (distance) C4'-P energy: -116.388 bonds (distance) P-C4' energy: -105.097 flat angles C4'-P-C4' energy: -141.661 flat angles P-C4'-P energy: -87.400 tors. eta vs tors. theta energy: -202.674 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2318.557893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.186768 (E_RNA) where: Base-Base interactions energy: -1650.116 where: short stacking energy: -685.072 Base-Backbone interact. energy: -1.358 local terms energy: -670.712839 where: bonds (distance) C4'-P energy: -122.830 bonds (distance) P-C4' energy: -108.398 flat angles C4'-P-C4' energy: -139.891 flat angles P-C4'-P energy: -99.197 tors. eta vs tors. theta energy: -200.396 Dist. restrs. and SS energy: 3.629 (S_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: 88 Temperature: 1.200000 Total energy: -2229.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.863317 (E_RNA) where: Base-Base interactions energy: -1612.261 where: short stacking energy: -655.634 Base-Backbone interact. energy: 0.044 local terms energy: -621.645368 where: bonds (distance) C4'-P energy: -107.290 bonds (distance) P-C4' energy: -105.975 flat angles C4'-P-C4' energy: -139.256 flat angles P-C4'-P energy: -74.017 tors. eta vs tors. theta energy: -195.107 Dist. restrs. and SS energy: 4.367 (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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2171.042230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.042230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.126979 (E_RNA) where: Base-Base interactions energy: -1584.581 where: short stacking energy: -677.971 Base-Backbone interact. energy: 5.432 local terms energy: -598.977278 where: bonds (distance) C4'-P energy: -92.844 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -131.817 flat angles P-C4'-P energy: -82.195 tors. eta vs tors. theta energy: -198.134 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2134.391671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.391671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.310715 (E_RNA) where: Base-Base interactions energy: -1535.958 where: short stacking energy: -618.284 Base-Backbone interact. energy: 1.522 local terms energy: -605.874757 where: bonds (distance) C4'-P energy: -109.536 bonds (distance) P-C4' energy: -99.425 flat angles C4'-P-C4' energy: -131.398 flat angles P-C4'-P energy: -73.970 tors. eta vs tors. theta energy: -191.545 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1928.649257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.649257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.990286 (E_RNA) where: Base-Base interactions energy: -1405.788 where: short stacking energy: -583.274 Base-Backbone interact. energy: -0.912 local terms energy: -532.290295 where: bonds (distance) C4'-P energy: -93.029 bonds (distance) P-C4' energy: -87.694 flat angles C4'-P-C4' energy: -124.200 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -163.398 Dist. restrs. and SS energy: 10.341 (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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2580.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.157329 (E_RNA) where: Base-Base interactions energy: -1836.950 where: short stacking energy: -759.361 Base-Backbone interact. energy: -0.887 local terms energy: -745.319594 where: bonds (distance) C4'-P energy: -126.030 bonds (distance) P-C4' energy: -136.823 flat angles C4'-P-C4' energy: -157.910 flat angles P-C4'-P energy: -111.837 tors. eta vs tors. theta energy: -212.719 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2525.259094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.259094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.642466 (E_RNA) where: Base-Base interactions energy: -1796.996 where: short stacking energy: -756.558 Base-Backbone interact. energy: -2.132 local terms energy: -728.514286 where: bonds (distance) C4'-P energy: -136.953 bonds (distance) P-C4' energy: -123.128 flat angles C4'-P-C4' energy: -148.841 flat angles P-C4'-P energy: -104.762 tors. eta vs tors. theta energy: -214.830 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2452.233831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.233831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.213480 (E_RNA) where: Base-Base interactions energy: -1781.474 where: short stacking energy: -726.730 Base-Backbone interact. energy: -2.354 local terms energy: -670.385011 where: bonds (distance) C4'-P energy: -107.850 bonds (distance) P-C4' energy: -117.550 flat angles C4'-P-C4' energy: -132.395 flat angles P-C4'-P energy: -100.491 tors. eta vs tors. theta energy: -212.099 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2429.770042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.770042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.693768 (E_RNA) where: Base-Base interactions energy: -1755.242 where: short stacking energy: -721.733 Base-Backbone interact. energy: -3.900 local terms energy: -675.551674 where: bonds (distance) C4'-P energy: -109.596 bonds (distance) P-C4' energy: -123.047 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -89.899 tors. eta vs tors. theta energy: -205.239 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2364.735941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.735941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.261116 (E_RNA) where: Base-Base interactions energy: -1712.255 where: short stacking energy: -720.941 Base-Backbone interact. energy: -1.414 local terms energy: -655.592306 where: bonds (distance) C4'-P energy: -102.279 bonds (distance) P-C4' energy: -107.098 flat angles C4'-P-C4' energy: -136.267 flat angles P-C4'-P energy: -98.635 tors. eta vs tors. theta energy: -211.314 Dist. restrs. and SS energy: 4.525 (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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2291.973186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.973186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.252754 (E_RNA) where: Base-Base interactions energy: -1649.380 where: short stacking energy: -658.016 Base-Backbone interact. energy: 2.126 local terms energy: -646.999442 where: bonds (distance) C4'-P energy: -109.457 bonds (distance) P-C4' energy: -116.219 flat angles C4'-P-C4' energy: -135.476 flat angles P-C4'-P energy: -98.459 tors. eta vs tors. theta energy: -187.389 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2242.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.981198 (E_RNA) where: Base-Base interactions energy: -1611.942 where: short stacking energy: -667.916 Base-Backbone interact. energy: -2.782 local terms energy: -630.257540 where: bonds (distance) C4'-P energy: -106.929 bonds (distance) P-C4' energy: -106.594 flat angles C4'-P-C4' energy: -135.559 flat angles P-C4'-P energy: -78.395 tors. eta vs tors. theta energy: -202.780 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2204.147521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.147521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.142927 (E_RNA) where: Base-Base interactions energy: -1579.216 where: short stacking energy: -633.950 Base-Backbone interact. energy: -2.836 local terms energy: -626.090676 where: bonds (distance) C4'-P energy: -109.025 bonds (distance) P-C4' energy: -115.241 flat angles C4'-P-C4' energy: -138.992 flat angles P-C4'-P energy: -88.454 tors. eta vs tors. theta energy: -174.378 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2128.270394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.270394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.816267 (E_RNA) where: Base-Base interactions energy: -1541.372 where: short stacking energy: -613.841 Base-Backbone interact. energy: -2.579 local terms energy: -590.864931 where: bonds (distance) C4'-P energy: -92.175 bonds (distance) P-C4' energy: -121.388 flat angles C4'-P-C4' energy: -123.230 flat angles P-C4'-P energy: -74.425 tors. eta vs tors. theta energy: -179.648 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1929.882375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.882375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.899988 (E_RNA) where: Base-Base interactions energy: -1419.129 where: short stacking energy: -594.059 Base-Backbone interact. energy: 4.465 local terms energy: -536.236885 where: bonds (distance) C4'-P energy: -108.594 bonds (distance) P-C4' energy: -86.438 flat angles C4'-P-C4' energy: -112.869 flat angles P-C4'-P energy: -66.433 tors. eta vs tors. theta energy: -161.904 Dist. restrs. and SS energy: 21.018 (S_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: 90 Temperature: 0.900000 Total energy: -2555.908062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.908062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.767673 (E_RNA) where: Base-Base interactions energy: -1833.986 where: short stacking energy: -773.227 Base-Backbone interact. energy: -2.082 local terms energy: -722.699000 where: bonds (distance) C4'-P energy: -121.322 bonds (distance) P-C4' energy: -118.926 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -101.787 tors. eta vs tors. theta energy: -223.556 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2521.415410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.415410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.986861 (E_RNA) where: Base-Base interactions energy: -1797.514 where: short stacking energy: -740.990 Base-Backbone interact. energy: -1.524 local terms energy: -725.949258 where: bonds (distance) C4'-P energy: -132.020 bonds (distance) P-C4' energy: -130.563 flat angles C4'-P-C4' energy: -147.431 flat angles P-C4'-P energy: -99.040 tors. eta vs tors. theta energy: -216.895 Dist. restrs. and SS energy: 3.571 (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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2461.499877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.499877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.312342 (E_RNA) where: Base-Base interactions energy: -1768.546 where: short stacking energy: -729.159 Base-Backbone interact. energy: -3.294 local terms energy: -693.472285 where: bonds (distance) C4'-P energy: -124.040 bonds (distance) P-C4' energy: -128.810 flat angles C4'-P-C4' energy: -151.666 flat angles P-C4'-P energy: -77.040 tors. eta vs tors. theta energy: -211.917 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2389.956779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.956779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.744068 (E_RNA) where: Base-Base interactions energy: -1718.274 where: short stacking energy: -705.649 Base-Backbone interact. energy: 0.579 local terms energy: -675.049224 where: bonds (distance) C4'-P energy: -121.924 bonds (distance) P-C4' energy: -107.380 flat angles C4'-P-C4' energy: -143.355 flat angles P-C4'-P energy: -100.526 tors. eta vs tors. theta energy: -201.865 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2330.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.471066 (E_RNA) where: Base-Base interactions energy: -1671.642 where: short stacking energy: -696.067 Base-Backbone interact. energy: -1.600 local terms energy: -661.229403 where: bonds (distance) C4'-P energy: -107.265 bonds (distance) P-C4' energy: -118.205 flat angles C4'-P-C4' energy: -134.161 flat angles P-C4'-P energy: -97.401 tors. eta vs tors. theta energy: -204.198 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2283.085012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.085012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.547760 (E_RNA) where: Base-Base interactions energy: -1646.292 where: short stacking energy: -682.851 Base-Backbone interact. energy: -0.947 local terms energy: -638.308205 where: bonds (distance) C4'-P energy: -102.035 bonds (distance) P-C4' energy: -97.434 flat angles C4'-P-C4' energy: -128.785 flat angles P-C4'-P energy: -100.245 tors. eta vs tors. theta energy: -209.810 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2230.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.347030 (E_RNA) where: Base-Base interactions energy: -1606.242 where: short stacking energy: -631.608 Base-Backbone interact. energy: -1.832 local terms energy: -628.272648 where: bonds (distance) C4'-P energy: -122.735 bonds (distance) P-C4' energy: -120.987 flat angles C4'-P-C4' energy: -124.114 flat angles P-C4'-P energy: -78.334 tors. eta vs tors. theta energy: -182.102 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2192.126391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.126391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.772031 (E_RNA) where: Base-Base interactions energy: -1585.217 where: short stacking energy: -640.055 Base-Backbone interact. energy: -2.638 local terms energy: -607.916350 where: bonds (distance) C4'-P energy: -114.586 bonds (distance) P-C4' energy: -101.750 flat angles C4'-P-C4' energy: -131.452 flat angles P-C4'-P energy: -74.778 tors. eta vs tors. theta energy: -185.350 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2132.742319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.742319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.706536 (E_RNA) where: Base-Base interactions energy: -1563.077 where: short stacking energy: -635.164 Base-Backbone interact. energy: 0.136 local terms energy: -575.765748 where: bonds (distance) C4'-P energy: -83.131 bonds (distance) P-C4' energy: -109.503 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -67.180 tors. eta vs tors. theta energy: -181.047 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1952.610268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.610268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.337028 (E_RNA) where: Base-Base interactions energy: -1400.674 where: short stacking energy: -575.675 Base-Backbone interact. energy: 1.327 local terms energy: -565.990551 where: bonds (distance) C4'-P energy: -101.153 bonds (distance) P-C4' energy: -103.941 flat angles C4'-P-C4' energy: -115.345 flat angles P-C4'-P energy: -84.269 tors. eta vs tors. theta energy: -161.283 Dist. restrs. and SS energy: 12.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2566.188495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.188495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.784750 (E_RNA) where: Base-Base interactions energy: -1818.985 where: short stacking energy: -754.500 Base-Backbone interact. energy: -3.259 local terms energy: -747.540287 where: bonds (distance) C4'-P energy: -138.907 bonds (distance) P-C4' energy: -140.290 flat angles C4'-P-C4' energy: -154.434 flat angles P-C4'-P energy: -96.184 tors. eta vs tors. theta energy: -217.725 Dist. restrs. and SS energy: 3.596 (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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2521.313791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.313791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.772418 (E_RNA) where: Base-Base interactions energy: -1794.401 where: short stacking energy: -753.516 Base-Backbone interact. energy: -5.205 local terms energy: -725.166958 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -135.904 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -95.827 tors. eta vs tors. theta energy: -220.631 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2452.601647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.601647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.558895 (E_RNA) where: Base-Base interactions energy: -1762.004 where: short stacking energy: -718.433 Base-Backbone interact. energy: -5.630 local terms energy: -687.925410 where: bonds (distance) C4'-P energy: -116.019 bonds (distance) P-C4' energy: -129.083 flat angles C4'-P-C4' energy: -147.428 flat angles P-C4'-P energy: -96.481 tors. eta vs tors. theta energy: -198.915 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2401.300533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.300533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.086847 (E_RNA) where: Base-Base interactions energy: -1737.614 where: short stacking energy: -709.478 Base-Backbone interact. energy: -2.907 local terms energy: -663.565454 where: bonds (distance) C4'-P energy: -114.690 bonds (distance) P-C4' energy: -109.828 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -90.948 tors. eta vs tors. theta energy: -210.526 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2340.044099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.044099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.061752 (E_RNA) where: Base-Base interactions energy: -1683.567 where: short stacking energy: -677.918 Base-Backbone interact. energy: 3.681 local terms energy: -665.175822 where: bonds (distance) C4'-P energy: -113.565 bonds (distance) P-C4' energy: -111.662 flat angles C4'-P-C4' energy: -137.162 flat angles P-C4'-P energy: -97.727 tors. eta vs tors. theta energy: -205.059 Dist. restrs. and SS energy: 5.018 (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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2288.919292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.919292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.315085 (E_RNA) where: Base-Base interactions energy: -1673.982 where: short stacking energy: -683.784 Base-Backbone interact. energy: -0.097 local terms energy: -617.236589 where: bonds (distance) C4'-P energy: -98.930 bonds (distance) P-C4' energy: -117.080 flat angles C4'-P-C4' energy: -124.968 flat angles P-C4'-P energy: -83.719 tors. eta vs tors. theta energy: -192.539 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2236.146525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.146525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.555068 (E_RNA) where: Base-Base interactions energy: -1637.022 where: short stacking energy: -684.038 Base-Backbone interact. energy: -3.442 local terms energy: -602.090387 where: bonds (distance) C4'-P energy: -104.968 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -131.035 flat angles P-C4'-P energy: -74.552 tors. eta vs tors. theta energy: -207.689 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2163.108425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.108425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.680869 (E_RNA) where: Base-Base interactions energy: -1561.043 where: short stacking energy: -637.004 Base-Backbone interact. energy: -1.589 local terms energy: -605.049555 where: bonds (distance) C4'-P energy: -104.450 bonds (distance) P-C4' energy: -101.811 flat angles C4'-P-C4' energy: -128.550 flat angles P-C4'-P energy: -79.181 tors. eta vs tors. theta energy: -191.058 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2074.721435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.721435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.682588 (E_RNA) where: Base-Base interactions energy: -1476.418 where: short stacking energy: -606.431 Base-Backbone interact. energy: -0.656 local terms energy: -601.608219 where: bonds (distance) C4'-P energy: -127.571 bonds (distance) P-C4' energy: -98.766 flat angles C4'-P-C4' energy: -129.495 flat angles P-C4'-P energy: -67.532 tors. eta vs tors. theta energy: -178.244 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1940.182911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.182911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.407695 (E_RNA) where: Base-Base interactions energy: -1416.982 where: short stacking energy: -590.984 Base-Backbone interact. energy: -0.198 local terms energy: -537.227438 where: bonds (distance) C4'-P energy: -90.118 bonds (distance) P-C4' energy: -88.870 flat angles C4'-P-C4' energy: -114.610 flat angles P-C4'-P energy: -79.490 tors. eta vs tors. theta energy: -164.139 Dist. restrs. and SS energy: 14.225 (S_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: 92 Temperature: 0.900000 Total energy: -2560.027324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.027324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.547059 (E_RNA) where: Base-Base interactions energy: -1827.995 where: short stacking energy: -766.846 Base-Backbone interact. energy: -2.548 local terms energy: -733.003354 where: bonds (distance) C4'-P energy: -131.348 bonds (distance) P-C4' energy: -133.179 flat angles C4'-P-C4' energy: -143.612 flat angles P-C4'-P energy: -98.131 tors. eta vs tors. theta energy: -226.733 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2525.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.536792 (E_RNA) where: Base-Base interactions energy: -1797.450 where: short stacking energy: -743.684 Base-Backbone interact. energy: -1.468 local terms energy: -729.619480 where: bonds (distance) C4'-P energy: -125.761 bonds (distance) P-C4' energy: -132.037 flat angles C4'-P-C4' energy: -152.754 flat angles P-C4'-P energy: -106.288 tors. eta vs tors. theta energy: -212.780 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2440.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.412121 (E_RNA) where: Base-Base interactions energy: -1749.208 where: short stacking energy: -717.467 Base-Backbone interact. energy: 0.644 local terms energy: -694.848238 where: bonds (distance) C4'-P energy: -124.256 bonds (distance) P-C4' energy: -112.390 flat angles C4'-P-C4' energy: -157.117 flat angles P-C4'-P energy: -95.936 tors. eta vs tors. theta energy: -205.149 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2398.904415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.904415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.616042 (E_RNA) where: Base-Base interactions energy: -1706.551 where: short stacking energy: -717.680 Base-Backbone interact. energy: -3.242 local terms energy: -693.822609 where: bonds (distance) C4'-P energy: -124.011 bonds (distance) P-C4' energy: -120.394 flat angles C4'-P-C4' energy: -154.263 flat angles P-C4'-P energy: -91.065 tors. eta vs tors. theta energy: -204.090 Dist. restrs. and SS energy: 4.712 (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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2318.585391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.585391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.454992 (E_RNA) where: Base-Base interactions energy: -1652.845 where: short stacking energy: -657.786 Base-Backbone interact. energy: -3.187 local terms energy: -664.423257 where: bonds (distance) C4'-P energy: -112.280 bonds (distance) P-C4' energy: -129.925 flat angles C4'-P-C4' energy: -141.825 flat angles P-C4'-P energy: -83.709 tors. eta vs tors. theta energy: -196.684 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2280.559418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.559418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.362133 (E_RNA) where: Base-Base interactions energy: -1630.940 where: short stacking energy: -664.205 Base-Backbone interact. energy: -3.753 local terms energy: -649.668999 where: bonds (distance) C4'-P energy: -115.467 bonds (distance) P-C4' energy: -113.977 flat angles C4'-P-C4' energy: -138.365 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -196.563 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2252.197721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.197721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.093363 (E_RNA) where: Base-Base interactions energy: -1592.564 where: short stacking energy: -672.000 Base-Backbone interact. energy: -4.164 local terms energy: -663.366175 where: bonds (distance) C4'-P energy: -119.681 bonds (distance) P-C4' energy: -101.458 flat angles C4'-P-C4' energy: -149.657 flat angles P-C4'-P energy: -93.433 tors. eta vs tors. theta energy: -199.137 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2168.412839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.412839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.099079 (E_RNA) where: Base-Base interactions energy: -1603.396 where: short stacking energy: -669.722 Base-Backbone interact. energy: -0.523 local terms energy: -569.179270 where: bonds (distance) C4'-P energy: -96.017 bonds (distance) P-C4' energy: -94.064 flat angles C4'-P-C4' energy: -120.558 flat angles P-C4'-P energy: -74.303 tors. eta vs tors. theta energy: -184.238 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2116.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.868587 (E_RNA) where: Base-Base interactions energy: -1528.736 where: short stacking energy: -618.455 Base-Backbone interact. energy: 1.309 local terms energy: -593.441116 where: bonds (distance) C4'-P energy: -105.383 bonds (distance) P-C4' energy: -96.114 flat angles C4'-P-C4' energy: -120.523 flat angles P-C4'-P energy: -85.987 tors. eta vs tors. theta energy: -185.434 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1949.844850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.844850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.527914 (E_RNA) where: Base-Base interactions energy: -1377.596 where: short stacking energy: -564.393 Base-Backbone interact. energy: 0.661 local terms energy: -588.593286 where: bonds (distance) C4'-P energy: -107.636 bonds (distance) P-C4' energy: -97.009 flat angles C4'-P-C4' energy: -125.796 flat angles P-C4'-P energy: -83.953 tors. eta vs tors. theta energy: -174.198 Dist. restrs. and SS energy: 15.683 (S_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: 93 Temperature: 0.900000 Total energy: -2573.826118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.826118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.211827 (E_RNA) where: Base-Base interactions energy: -1833.941 where: short stacking energy: -758.299 Base-Backbone interact. energy: -2.423 local terms energy: -739.848057 where: bonds (distance) C4'-P energy: -123.659 bonds (distance) P-C4' energy: -134.919 flat angles C4'-P-C4' energy: -156.625 flat angles P-C4'-P energy: -101.970 tors. eta vs tors. theta energy: -222.676 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2520.926996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.926996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.793948 (E_RNA) where: Base-Base interactions energy: -1801.731 where: short stacking energy: -767.996 Base-Backbone interact. energy: 3.294 local terms energy: -726.356449 where: bonds (distance) C4'-P energy: -128.104 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -146.735 flat angles P-C4'-P energy: -94.791 tors. eta vs tors. theta energy: -222.344 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2439.052501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.052501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.346580 (E_RNA) where: Base-Base interactions energy: -1738.013 where: short stacking energy: -721.328 Base-Backbone interact. energy: -2.444 local terms energy: -701.890209 where: bonds (distance) C4'-P energy: -115.900 bonds (distance) P-C4' energy: -127.747 flat angles C4'-P-C4' energy: -146.618 flat angles P-C4'-P energy: -100.970 tors. eta vs tors. theta energy: -210.656 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2391.909560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.909560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.399010 (E_RNA) where: Base-Base interactions energy: -1711.954 where: short stacking energy: -715.789 Base-Backbone interact. energy: -2.380 local terms energy: -682.065060 where: bonds (distance) C4'-P energy: -106.178 bonds (distance) P-C4' energy: -107.758 flat angles C4'-P-C4' energy: -147.867 flat angles P-C4'-P energy: -101.740 tors. eta vs tors. theta energy: -218.522 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2341.431451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.431451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.559318 (E_RNA) where: Base-Base interactions energy: -1672.605 where: short stacking energy: -686.760 Base-Backbone interact. energy: -0.246 local terms energy: -670.708436 where: bonds (distance) C4'-P energy: -121.697 bonds (distance) P-C4' energy: -116.886 flat angles C4'-P-C4' energy: -146.055 flat angles P-C4'-P energy: -90.662 tors. eta vs tors. theta energy: -195.409 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2280.867483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.867483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.662571 (E_RNA) where: Base-Base interactions energy: -1646.572 where: short stacking energy: -683.466 Base-Backbone interact. energy: 1.001 local terms energy: -639.091539 where: bonds (distance) C4'-P energy: -96.964 bonds (distance) P-C4' energy: -102.580 flat angles C4'-P-C4' energy: -140.349 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -203.396 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2223.006544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.006544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.375689 (E_RNA) where: Base-Base interactions energy: -1608.286 where: short stacking energy: -644.453 Base-Backbone interact. energy: -1.492 local terms energy: -618.597706 where: bonds (distance) C4'-P energy: -104.627 bonds (distance) P-C4' energy: -118.180 flat angles C4'-P-C4' energy: -134.404 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -181.977 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2162.788377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.788377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.476131 (E_RNA) where: Base-Base interactions energy: -1558.118 where: short stacking energy: -640.956 Base-Backbone interact. energy: -5.792 local terms energy: -610.566262 where: bonds (distance) C4'-P energy: -106.889 bonds (distance) P-C4' energy: -100.666 flat angles C4'-P-C4' energy: -132.313 flat angles P-C4'-P energy: -79.127 tors. eta vs tors. theta energy: -191.571 Dist. restrs. and SS energy: 11.688 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2116.503002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.503002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.515188 (E_RNA) where: Base-Base interactions energy: -1540.570 where: short stacking energy: -606.541 Base-Backbone interact. energy: 7.519 local terms energy: -587.464103 where: bonds (distance) C4'-P energy: -107.853 bonds (distance) P-C4' energy: -105.211 flat angles C4'-P-C4' energy: -119.613 flat angles P-C4'-P energy: -73.477 tors. eta vs tors. theta energy: -181.310 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1948.375498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.375498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.035239 (E_RNA) where: Base-Base interactions energy: -1404.207 where: short stacking energy: -590.492 Base-Backbone interact. energy: -1.288 local terms energy: -561.540225 where: bonds (distance) C4'-P energy: -99.646 bonds (distance) P-C4' energy: -105.256 flat angles C4'-P-C4' energy: -122.643 flat angles P-C4'-P energy: -57.272 tors. eta vs tors. theta energy: -176.723 Dist. restrs. and SS energy: 18.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2560.224233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.224233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.194430 (E_RNA) where: Base-Base interactions energy: -1827.766 where: short stacking energy: -764.501 Base-Backbone interact. energy: -1.406 local terms energy: -735.022180 where: bonds (distance) C4'-P energy: -127.187 bonds (distance) P-C4' energy: -123.167 flat angles C4'-P-C4' energy: -147.648 flat angles P-C4'-P energy: -107.493 tors. eta vs tors. theta energy: -229.527 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2512.978363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.978363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.807872 (E_RNA) where: Base-Base interactions energy: -1783.773 where: short stacking energy: -726.566 Base-Backbone interact. energy: -2.537 local terms energy: -730.498401 where: bonds (distance) C4'-P energy: -123.172 bonds (distance) P-C4' energy: -132.829 flat angles C4'-P-C4' energy: -151.223 flat angles P-C4'-P energy: -101.007 tors. eta vs tors. theta energy: -222.267 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2437.684047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.684047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.585625 (E_RNA) where: Base-Base interactions energy: -1744.904 where: short stacking energy: -721.860 Base-Backbone interact. energy: -1.628 local terms energy: -695.053597 where: bonds (distance) C4'-P energy: -119.567 bonds (distance) P-C4' energy: -115.448 flat angles C4'-P-C4' energy: -154.717 flat angles P-C4'-P energy: -95.057 tors. eta vs tors. theta energy: -210.264 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2366.354985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.354985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.456977 (E_RNA) where: Base-Base interactions energy: -1683.708 where: short stacking energy: -688.156 Base-Backbone interact. energy: -3.899 local terms energy: -681.850416 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -138.536 flat angles C4'-P-C4' energy: -141.797 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -197.349 Dist. restrs. and SS energy: 3.102 (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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2339.738731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.738731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.252473 (E_RNA) where: Base-Base interactions energy: -1701.096 where: short stacking energy: -684.203 Base-Backbone interact. energy: -1.863 local terms energy: -640.293948 where: bonds (distance) C4'-P energy: -101.860 bonds (distance) P-C4' energy: -119.801 flat angles C4'-P-C4' energy: -137.716 flat angles P-C4'-P energy: -93.247 tors. eta vs tors. theta energy: -187.669 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2311.881383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.881383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.574874 (E_RNA) where: Base-Base interactions energy: -1654.311 where: short stacking energy: -694.863 Base-Backbone interact. energy: -2.379 local terms energy: -658.885252 where: bonds (distance) C4'-P energy: -118.307 bonds (distance) P-C4' energy: -119.720 flat angles C4'-P-C4' energy: -134.408 flat angles P-C4'-P energy: -80.326 tors. eta vs tors. theta energy: -206.125 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2196.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.474593 (E_RNA) where: Base-Base interactions energy: -1587.768 where: short stacking energy: -635.429 Base-Backbone interact. energy: -2.578 local terms energy: -614.128478 where: bonds (distance) C4'-P energy: -121.843 bonds (distance) P-C4' energy: -117.905 flat angles C4'-P-C4' energy: -124.797 flat angles P-C4'-P energy: -66.583 tors. eta vs tors. theta energy: -183.000 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2185.249801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.249801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.421079 (E_RNA) where: Base-Base interactions energy: -1608.058 where: short stacking energy: -657.817 Base-Backbone interact. energy: -0.551 local terms energy: -582.811359 where: bonds (distance) C4'-P energy: -81.156 bonds (distance) P-C4' energy: -105.439 flat angles C4'-P-C4' energy: -133.787 flat angles P-C4'-P energy: -71.775 tors. eta vs tors. theta energy: -190.654 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2105.573583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.573583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.707550 (E_RNA) where: Base-Base interactions energy: -1535.005 where: short stacking energy: -648.336 Base-Backbone interact. energy: -4.472 local terms energy: -572.231211 where: bonds (distance) C4'-P energy: -99.098 bonds (distance) P-C4' energy: -89.851 flat angles C4'-P-C4' energy: -129.465 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -179.718 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1961.508433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.508433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.698870 (E_RNA) where: Base-Base interactions energy: -1417.857 where: short stacking energy: -576.401 Base-Backbone interact. energy: -2.093 local terms energy: -552.748885 where: bonds (distance) C4'-P energy: -111.628 bonds (distance) P-C4' energy: -97.738 flat angles C4'-P-C4' energy: -110.038 flat angles P-C4'-P energy: -77.164 tors. eta vs tors. theta energy: -156.181 Dist. restrs. and SS energy: 11.190 (S_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: 95 Temperature: 0.900000 Total energy: -2578.221862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.493129 (E_RNA) where: Base-Base interactions energy: -1838.123 where: short stacking energy: -743.358 Base-Backbone interact. energy: -1.711 local terms energy: -741.658857 where: bonds (distance) C4'-P energy: -132.074 bonds (distance) P-C4' energy: -129.200 flat angles C4'-P-C4' energy: -155.465 flat angles P-C4'-P energy: -106.723 tors. eta vs tors. theta energy: -218.197 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2515.464692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.464692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.436147 (E_RNA) where: Base-Base interactions energy: -1793.492 where: short stacking energy: -749.322 Base-Backbone interact. energy: -2.510 local terms energy: -722.434667 where: bonds (distance) C4'-P energy: -134.244 bonds (distance) P-C4' energy: -129.362 flat angles C4'-P-C4' energy: -152.071 flat angles P-C4'-P energy: -96.187 tors. eta vs tors. theta energy: -210.570 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2472.793814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.793814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.695795 (E_RNA) where: Base-Base interactions energy: -1773.675 where: short stacking energy: -734.651 Base-Backbone interact. energy: -0.799 local terms energy: -702.222061 where: bonds (distance) C4'-P energy: -124.041 bonds (distance) P-C4' energy: -128.197 flat angles C4'-P-C4' energy: -148.419 flat angles P-C4'-P energy: -93.820 tors. eta vs tors. theta energy: -207.745 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2399.906838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.906838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.482705 (E_RNA) where: Base-Base interactions energy: -1741.206 where: short stacking energy: -700.238 Base-Backbone interact. energy: -2.710 local terms energy: -658.567210 where: bonds (distance) C4'-P energy: -110.770 bonds (distance) P-C4' energy: -103.445 flat angles C4'-P-C4' energy: -143.331 flat angles P-C4'-P energy: -105.174 tors. eta vs tors. theta energy: -195.846 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2298.094088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.094088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.306956 (E_RNA) where: Base-Base interactions energy: -1632.338 where: short stacking energy: -685.781 Base-Backbone interact. energy: -2.892 local terms energy: -669.076835 where: bonds (distance) C4'-P energy: -107.793 bonds (distance) P-C4' energy: -114.309 flat angles C4'-P-C4' energy: -150.009 flat angles P-C4'-P energy: -93.779 tors. eta vs tors. theta energy: -203.187 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2306.293067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.293067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.495058 (E_RNA) where: Base-Base interactions energy: -1654.204 where: short stacking energy: -687.962 Base-Backbone interact. energy: 4.460 local terms energy: -659.751004 where: bonds (distance) C4'-P energy: -99.632 bonds (distance) P-C4' energy: -130.913 flat angles C4'-P-C4' energy: -138.521 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -199.674 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: 95 Temperature: 1.200000 Total energy: -2218.620635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.620635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.069171 (E_RNA) where: Base-Base interactions energy: -1602.061 where: short stacking energy: -646.092 Base-Backbone interact. energy: 0.663 local terms energy: -618.670788 where: bonds (distance) C4'-P energy: -106.268 bonds (distance) P-C4' energy: -117.198 flat angles C4'-P-C4' energy: -134.952 flat angles P-C4'-P energy: -94.681 tors. eta vs tors. theta energy: -165.572 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2182.417986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.417986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.983540 (E_RNA) where: Base-Base interactions energy: -1585.171 where: short stacking energy: -608.931 Base-Backbone interact. energy: -1.875 local terms energy: -598.937088 where: bonds (distance) C4'-P energy: -104.304 bonds (distance) P-C4' energy: -100.756 flat angles C4'-P-C4' energy: -130.959 flat angles P-C4'-P energy: -81.418 tors. eta vs tors. theta energy: -181.501 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2102.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.158014 (E_RNA) where: Base-Base interactions energy: -1530.608 where: short stacking energy: -610.529 Base-Backbone interact. energy: -3.424 local terms energy: -572.125926 where: bonds (distance) C4'-P energy: -90.474 bonds (distance) P-C4' energy: -112.365 flat angles C4'-P-C4' energy: -131.279 flat angles P-C4'-P energy: -80.209 tors. eta vs tors. theta energy: -157.799 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1978.150637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.150637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.791564 (E_RNA) where: Base-Base interactions energy: -1434.524 where: short stacking energy: -600.884 Base-Backbone interact. energy: 1.792 local terms energy: -561.059973 where: bonds (distance) C4'-P energy: -83.068 bonds (distance) P-C4' energy: -99.809 flat angles C4'-P-C4' energy: -124.900 flat angles P-C4'-P energy: -86.355 tors. eta vs tors. theta energy: -166.928 Dist. restrs. and SS energy: 15.641 (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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2542.252665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.252665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.155360 (E_RNA) where: Base-Base interactions energy: -1810.825 where: short stacking energy: -741.207 Base-Backbone interact. energy: -3.023 local terms energy: -732.307945 where: bonds (distance) C4'-P energy: -127.319 bonds (distance) P-C4' energy: -140.546 flat angles C4'-P-C4' energy: -145.327 flat angles P-C4'-P energy: -107.651 tors. eta vs tors. theta energy: -211.465 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2497.397962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.397962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.307382 (E_RNA) where: Base-Base interactions energy: -1766.597 where: short stacking energy: -751.621 Base-Backbone interact. energy: -2.659 local terms energy: -734.051159 where: bonds (distance) C4'-P energy: -126.324 bonds (distance) P-C4' energy: -126.986 flat angles C4'-P-C4' energy: -158.430 flat angles P-C4'-P energy: -99.303 tors. eta vs tors. theta energy: -223.008 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2422.312492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.312492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.017248 (E_RNA) where: Base-Base interactions energy: -1753.818 where: short stacking energy: -725.592 Base-Backbone interact. energy: -1.650 local terms energy: -670.549120 where: bonds (distance) C4'-P energy: -107.261 bonds (distance) P-C4' energy: -123.701 flat angles C4'-P-C4' energy: -142.529 flat angles P-C4'-P energy: -91.178 tors. eta vs tors. theta energy: -205.879 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2436.750053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.750053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.715320 (E_RNA) where: Base-Base interactions energy: -1756.145 where: short stacking energy: -730.038 Base-Backbone interact. energy: -0.472 local terms energy: -685.097999 where: bonds (distance) C4'-P energy: -126.117 bonds (distance) P-C4' energy: -113.835 flat angles C4'-P-C4' energy: -140.699 flat angles P-C4'-P energy: -102.559 tors. eta vs tors. theta energy: -201.888 Dist. restrs. and SS energy: 4.965 (S_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: 96 Temperature: 1.100000 Total energy: -2370.012595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.012595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.280033 (E_RNA) where: Base-Base interactions energy: -1730.413 where: short stacking energy: -694.037 Base-Backbone interact. energy: -2.137 local terms energy: -641.730769 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -127.675 flat angles C4'-P-C4' energy: -134.816 flat angles P-C4'-P energy: -83.062 tors. eta vs tors. theta energy: -198.549 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2296.020241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.020241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.800812 (E_RNA) where: Base-Base interactions energy: -1652.679 where: short stacking energy: -691.043 Base-Backbone interact. energy: -1.580 local terms energy: -645.541153 where: bonds (distance) C4'-P energy: -112.407 bonds (distance) P-C4' energy: -105.346 flat angles C4'-P-C4' energy: -134.236 flat angles P-C4'-P energy: -101.838 tors. eta vs tors. theta energy: -191.715 Dist. restrs. and SS energy: 3.781 (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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2235.793034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.793034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.529393 (E_RNA) where: Base-Base interactions energy: -1608.406 where: short stacking energy: -627.577 Base-Backbone interact. energy: 2.234 local terms energy: -635.357377 where: bonds (distance) C4'-P energy: -120.558 bonds (distance) P-C4' energy: -126.208 flat angles C4'-P-C4' energy: -137.217 flat angles P-C4'-P energy: -75.774 tors. eta vs tors. theta energy: -175.600 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2190.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.870967 (E_RNA) where: Base-Base interactions energy: -1587.208 where: short stacking energy: -640.611 Base-Backbone interact. energy: -0.607 local terms energy: -607.056320 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -104.682 flat angles C4'-P-C4' energy: -142.605 flat angles P-C4'-P energy: -96.967 tors. eta vs tors. theta energy: -182.670 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2095.246809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.246809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.218478 (E_RNA) where: Base-Base interactions energy: -1489.169 where: short stacking energy: -611.992 Base-Backbone interact. energy: -3.067 local terms energy: -611.982673 where: bonds (distance) C4'-P energy: -118.122 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -117.234 flat angles P-C4'-P energy: -82.091 tors. eta vs tors. theta energy: -181.236 Dist. restrs. and SS energy: 8.972 (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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1989.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.239796 (E_RNA) where: Base-Base interactions energy: -1418.446 where: short stacking energy: -581.992 Base-Backbone interact. energy: -3.910 local terms energy: -584.884367 where: bonds (distance) C4'-P energy: -108.909 bonds (distance) P-C4' energy: -103.028 flat angles C4'-P-C4' energy: -118.602 flat angles P-C4'-P energy: -86.087 tors. eta vs tors. theta energy: -168.258 Dist. restrs. and SS energy: 17.926 (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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2548.837404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.837404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.941578 (E_RNA) where: Base-Base interactions energy: -1835.677 where: short stacking energy: -762.118 Base-Backbone interact. energy: -0.547 local terms energy: -715.717995 where: bonds (distance) C4'-P energy: -120.974 bonds (distance) P-C4' energy: -123.991 flat angles C4'-P-C4' energy: -153.020 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -224.937 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2530.612116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.612116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.207978 (E_RNA) where: Base-Base interactions energy: -1803.245 where: short stacking energy: -761.254 Base-Backbone interact. energy: -2.157 local terms energy: -727.806880 where: bonds (distance) C4'-P energy: -118.542 bonds (distance) P-C4' energy: -119.345 flat angles C4'-P-C4' energy: -151.073 flat angles P-C4'-P energy: -104.624 tors. eta vs tors. theta energy: -234.223 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2441.108541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.108541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.436021 (E_RNA) where: Base-Base interactions energy: -1767.040 where: short stacking energy: -705.270 Base-Backbone interact. energy: -2.207 local terms energy: -673.189151 where: bonds (distance) C4'-P energy: -114.410 bonds (distance) P-C4' energy: -129.837 flat angles C4'-P-C4' energy: -152.956 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -194.265 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2397.104699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.104699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.549411 (E_RNA) where: Base-Base interactions energy: -1728.254 where: short stacking energy: -710.274 Base-Backbone interact. energy: -5.676 local terms energy: -665.620046 where: bonds (distance) C4'-P energy: -101.535 bonds (distance) P-C4' energy: -110.573 flat angles C4'-P-C4' energy: -144.681 flat angles P-C4'-P energy: -95.713 tors. eta vs tors. theta energy: -213.118 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2343.302065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.302065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.384667 (E_RNA) where: Base-Base interactions energy: -1707.309 where: short stacking energy: -715.574 Base-Backbone interact. energy: -2.196 local terms energy: -636.879504 where: bonds (distance) C4'-P energy: -113.058 bonds (distance) P-C4' energy: -93.978 flat angles C4'-P-C4' energy: -131.401 flat angles P-C4'-P energy: -92.832 tors. eta vs tors. theta energy: -205.610 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2287.508769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.508769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.064845 (E_RNA) where: Base-Base interactions energy: -1665.742 where: short stacking energy: -703.111 Base-Backbone interact. energy: 4.683 local terms energy: -632.006310 where: bonds (distance) C4'-P energy: -110.353 bonds (distance) P-C4' energy: -111.901 flat angles C4'-P-C4' energy: -139.071 flat angles P-C4'-P energy: -77.975 tors. eta vs tors. theta energy: -192.707 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2234.646944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.646944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.860218 (E_RNA) where: Base-Base interactions energy: -1614.847 where: short stacking energy: -668.159 Base-Backbone interact. energy: 0.279 local terms energy: -622.292174 where: bonds (distance) C4'-P energy: -115.041 bonds (distance) P-C4' energy: -88.880 flat angles C4'-P-C4' energy: -139.136 flat angles P-C4'-P energy: -88.852 tors. eta vs tors. theta energy: -190.383 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2137.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.902075 (E_RNA) where: Base-Base interactions energy: -1561.263 where: short stacking energy: -617.880 Base-Backbone interact. energy: 3.604 local terms energy: -585.243398 where: bonds (distance) C4'-P energy: -103.208 bonds (distance) P-C4' energy: -115.351 flat angles C4'-P-C4' energy: -122.508 flat angles P-C4'-P energy: -70.371 tors. eta vs tors. theta energy: -173.805 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2085.137255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.137255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.853724 (E_RNA) where: Base-Base interactions energy: -1519.626 where: short stacking energy: -617.027 Base-Backbone interact. energy: -1.712 local terms energy: -567.515628 where: bonds (distance) C4'-P energy: -96.485 bonds (distance) P-C4' energy: -80.786 flat angles C4'-P-C4' energy: -129.179 flat angles P-C4'-P energy: -84.646 tors. eta vs tors. theta energy: -176.421 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1971.971430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.971430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.291858 (E_RNA) where: Base-Base interactions energy: -1446.344 where: short stacking energy: -571.411 Base-Backbone interact. energy: 1.791 local terms energy: -539.738751 where: bonds (distance) C4'-P energy: -84.851 bonds (distance) P-C4' energy: -100.365 flat angles C4'-P-C4' energy: -123.810 flat angles P-C4'-P energy: -62.404 tors. eta vs tors. theta energy: -168.308 Dist. restrs. and SS energy: 12.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2556.681534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.681534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.285842 (E_RNA) where: Base-Base interactions energy: -1829.929 where: short stacking energy: -758.484 Base-Backbone interact. energy: -2.331 local terms energy: -727.025910 where: bonds (distance) C4'-P energy: -131.078 bonds (distance) P-C4' energy: -126.546 flat angles C4'-P-C4' energy: -145.062 flat angles P-C4'-P energy: -107.543 tors. eta vs tors. theta energy: -216.797 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2491.835454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.770359 (E_RNA) where: Base-Base interactions energy: -1782.153 where: short stacking energy: -747.615 Base-Backbone interact. energy: -2.189 local terms energy: -711.427992 where: bonds (distance) C4'-P energy: -120.559 bonds (distance) P-C4' energy: -127.144 flat angles C4'-P-C4' energy: -144.744 flat angles P-C4'-P energy: -97.338 tors. eta vs tors. theta energy: -221.642 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2448.601605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.601605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.806638 (E_RNA) where: Base-Base interactions energy: -1736.722 where: short stacking energy: -715.431 Base-Backbone interact. energy: -1.202 local terms energy: -711.882845 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -134.556 flat angles C4'-P-C4' energy: -140.659 flat angles P-C4'-P energy: -106.509 tors. eta vs tors. theta energy: -207.157 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2347.862438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.862438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.275161 (E_RNA) where: Base-Base interactions energy: -1690.133 where: short stacking energy: -713.199 Base-Backbone interact. energy: -2.874 local terms energy: -658.269029 where: bonds (distance) C4'-P energy: -83.367 bonds (distance) P-C4' energy: -116.454 flat angles C4'-P-C4' energy: -151.554 flat angles P-C4'-P energy: -101.825 tors. eta vs tors. theta energy: -205.069 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: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2363.148118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.148118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.123669 (E_RNA) where: Base-Base interactions energy: -1697.477 where: short stacking energy: -683.039 Base-Backbone interact. energy: -2.009 local terms energy: -667.637895 where: bonds (distance) C4'-P energy: -119.406 bonds (distance) P-C4' energy: -109.770 flat angles C4'-P-C4' energy: -136.798 flat angles P-C4'-P energy: -95.115 tors. eta vs tors. theta energy: -206.548 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2272.847712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.847712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.183268 (E_RNA) where: Base-Base interactions energy: -1630.717 where: short stacking energy: -656.623 Base-Backbone interact. energy: -2.009 local terms energy: -642.458076 where: bonds (distance) C4'-P energy: -118.097 bonds (distance) P-C4' energy: -123.251 flat angles C4'-P-C4' energy: -136.660 flat angles P-C4'-P energy: -79.844 tors. eta vs tors. theta energy: -184.605 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2245.649923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.649923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.221982 (E_RNA) where: Base-Base interactions energy: -1650.605 where: short stacking energy: -649.599 Base-Backbone interact. energy: -0.589 local terms energy: -604.027713 where: bonds (distance) C4'-P energy: -103.518 bonds (distance) P-C4' energy: -109.077 flat angles C4'-P-C4' energy: -130.572 flat angles P-C4'-P energy: -65.589 tors. eta vs tors. theta energy: -195.273 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2157.902010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.902010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.901915 (E_RNA) where: Base-Base interactions energy: -1568.176 where: short stacking energy: -627.132 Base-Backbone interact. energy: 0.935 local terms energy: -595.661380 where: bonds (distance) C4'-P energy: -103.111 bonds (distance) P-C4' energy: -104.117 flat angles C4'-P-C4' energy: -133.631 flat angles P-C4'-P energy: -84.288 tors. eta vs tors. theta energy: -170.515 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -2081.561001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.561001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.384777 (E_RNA) where: Base-Base interactions energy: -1508.819 where: short stacking energy: -620.899 Base-Backbone interact. energy: -0.886 local terms energy: -577.679873 where: bonds (distance) C4'-P energy: -85.192 bonds (distance) P-C4' energy: -114.494 flat angles C4'-P-C4' energy: -126.757 flat angles P-C4'-P energy: -83.810 tors. eta vs tors. theta energy: -167.426 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1958.068580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.068580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.842673 (E_RNA) where: Base-Base interactions energy: -1409.039 where: short stacking energy: -587.748 Base-Backbone interact. energy: 1.665 local terms energy: -570.468937 where: bonds (distance) C4'-P energy: -78.858 bonds (distance) P-C4' energy: -103.351 flat angles C4'-P-C4' energy: -127.259 flat angles P-C4'-P energy: -82.652 tors. eta vs tors. theta energy: -178.349 Dist. restrs. and SS energy: 19.774 (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: 99 Temperature: 0.900000 Total energy: -2552.602466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.602466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.136004 (E_RNA) where: Base-Base interactions energy: -1816.938 where: short stacking energy: -758.445 Base-Backbone interact. energy: -2.792 local terms energy: -736.406261 where: bonds (distance) C4'-P energy: -124.446 bonds (distance) P-C4' energy: -136.076 flat angles C4'-P-C4' energy: -145.673 flat angles P-C4'-P energy: -108.133 tors. eta vs tors. theta energy: -222.078 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2511.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.370343 (E_RNA) where: Base-Base interactions energy: -1790.974 where: short stacking energy: -738.897 Base-Backbone interact. energy: -3.674 local terms energy: -719.722452 where: bonds (distance) C4'-P energy: -120.456 bonds (distance) P-C4' energy: -131.007 flat angles C4'-P-C4' energy: -153.773 flat angles P-C4'-P energy: -96.771 tors. eta vs tors. theta energy: -217.717 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2441.535030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.535030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.845454 (E_RNA) where: Base-Base interactions energy: -1748.001 where: short stacking energy: -715.127 Base-Backbone interact. energy: -2.809 local terms energy: -692.035056 where: bonds (distance) C4'-P energy: -125.956 bonds (distance) P-C4' energy: -110.398 flat angles C4'-P-C4' energy: -140.379 flat angles P-C4'-P energy: -104.429 tors. eta vs tors. theta energy: -210.874 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2403.092758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.092758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.429772 (E_RNA) where: Base-Base interactions energy: -1724.913 where: short stacking energy: -715.528 Base-Backbone interact. energy: -1.281 local terms energy: -681.235810 where: bonds (distance) C4'-P energy: -122.818 bonds (distance) P-C4' energy: -125.695 flat angles C4'-P-C4' energy: -136.747 flat angles P-C4'-P energy: -93.624 tors. eta vs tors. theta energy: -202.351 Dist. restrs. and SS energy: 4.337 (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: 99 Temperature: 1.100000 Total energy: -2328.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.782857 (E_RNA) where: Base-Base interactions energy: -1653.740 where: short stacking energy: -677.033 Base-Backbone interact. energy: -3.460 local terms energy: -673.582692 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -123.909 flat angles C4'-P-C4' energy: -148.002 flat angles P-C4'-P energy: -91.900 tors. eta vs tors. theta energy: -196.938 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2301.874818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.874818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.987336 (E_RNA) where: Base-Base interactions energy: -1652.157 where: short stacking energy: -681.670 Base-Backbone interact. energy: -2.848 local terms energy: -650.982507 where: bonds (distance) C4'-P energy: -110.276 bonds (distance) P-C4' energy: -122.118 flat angles C4'-P-C4' energy: -132.911 flat angles P-C4'-P energy: -79.901 tors. eta vs tors. theta energy: -205.776 Dist. restrs. and SS energy: 4.113 (S_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: 99 Temperature: 1.200000 Total energy: -2253.032192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.032192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.070129 (E_RNA) where: Base-Base interactions energy: -1634.423 where: short stacking energy: -676.681 Base-Backbone interact. energy: -1.155 local terms energy: -623.492212 where: bonds (distance) C4'-P energy: -87.294 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -133.973 flat angles P-C4'-P energy: -86.538 tors. eta vs tors. theta energy: -185.970 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2156.814911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.814911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.779356 (E_RNA) where: Base-Base interactions energy: -1564.920 where: short stacking energy: -628.067 Base-Backbone interact. energy: -3.709 local terms energy: -597.150927 where: bonds (distance) C4'-P energy: -112.593 bonds (distance) P-C4' energy: -98.960 flat angles C4'-P-C4' energy: -124.691 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -188.878 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2077.697507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.697507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.275123 (E_RNA) where: Base-Base interactions energy: -1508.657 where: short stacking energy: -616.844 Base-Backbone interact. energy: -1.823 local terms energy: -573.795073 where: bonds (distance) C4'-P energy: -86.715 bonds (distance) P-C4' energy: -98.020 flat angles C4'-P-C4' energy: -137.237 flat angles P-C4'-P energy: -73.324 tors. eta vs tors. theta energy: -178.499 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1998.810191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.810191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.261825 (E_RNA) where: Base-Base interactions energy: -1432.426 where: short stacking energy: -592.686 Base-Backbone interact. energy: 1.341 local terms energy: -579.176132 where: bonds (distance) C4'-P energy: -102.065 bonds (distance) P-C4' energy: -97.839 flat angles C4'-P-C4' energy: -121.769 flat angles P-C4'-P energy: -85.939 tors. eta vs tors. theta energy: -171.563 Dist. restrs. and SS energy: 11.452 (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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2562.368762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.368762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.390311 (E_RNA) where: Base-Base interactions energy: -1797.600 where: short stacking energy: -784.755 Base-Backbone interact. energy: -1.409 local terms energy: -767.380799 where: bonds (distance) C4'-P energy: -129.914 bonds (distance) P-C4' energy: -129.055 flat angles C4'-P-C4' energy: -160.470 flat angles P-C4'-P energy: -119.300 tors. eta vs tors. theta energy: -228.642 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2524.189552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.189552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.742252 (E_RNA) where: Base-Base interactions energy: -1819.890 where: short stacking energy: -778.219 Base-Backbone interact. energy: -1.140 local terms energy: -707.713146 where: bonds (distance) C4'-P energy: -110.197 bonds (distance) P-C4' energy: -124.556 flat angles C4'-P-C4' energy: -150.133 flat angles P-C4'-P energy: -97.983 tors. eta vs tors. theta energy: -224.843 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2442.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.276536 (E_RNA) where: Base-Base interactions energy: -1752.845 where: short stacking energy: -717.949 Base-Backbone interact. energy: -1.574 local terms energy: -691.857310 where: bonds (distance) C4'-P energy: -115.399 bonds (distance) P-C4' energy: -126.766 flat angles C4'-P-C4' energy: -150.256 flat angles P-C4'-P energy: -90.386 tors. eta vs tors. theta energy: -209.050 Dist. restrs. and SS energy: 4.105 (S_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: 100 Temperature: 1.050000 Total energy: -2392.136374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.136374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.159413 (E_RNA) where: Base-Base interactions energy: -1702.181 where: short stacking energy: -718.884 Base-Backbone interact. energy: -2.014 local terms energy: -691.964822 where: bonds (distance) C4'-P energy: -137.952 bonds (distance) P-C4' energy: -109.402 flat angles C4'-P-C4' energy: -141.714 flat angles P-C4'-P energy: -95.336 tors. eta vs tors. theta energy: -207.561 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2339.780694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.780694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.046243 (E_RNA) where: Base-Base interactions energy: -1648.423 where: short stacking energy: -682.977 Base-Backbone interact. energy: 1.337 local terms energy: -695.960997 where: bonds (distance) C4'-P energy: -123.875 bonds (distance) P-C4' energy: -128.678 flat angles C4'-P-C4' energy: -135.632 flat angles P-C4'-P energy: -90.490 tors. eta vs tors. theta energy: -217.286 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2271.364441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.364441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.267675 (E_RNA) where: Base-Base interactions energy: -1631.917 where: short stacking energy: -642.791 Base-Backbone interact. energy: -1.516 local terms energy: -642.834373 where: bonds (distance) C4'-P energy: -117.588 bonds (distance) P-C4' energy: -116.728 flat angles C4'-P-C4' energy: -133.674 flat angles P-C4'-P energy: -81.424 tors. eta vs tors. theta energy: -193.419 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2197.735588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.735588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.190221 (E_RNA) where: Base-Base interactions energy: -1593.784 where: short stacking energy: -640.600 Base-Backbone interact. energy: 0.631 local terms energy: -618.036868 where: bonds (distance) C4'-P energy: -99.262 bonds (distance) P-C4' energy: -116.368 flat angles C4'-P-C4' energy: -134.739 flat angles P-C4'-P energy: -89.010 tors. eta vs tors. theta energy: -178.657 Dist. restrs. and SS energy: 13.455 (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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2167.472337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.472337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.430180 (E_RNA) where: Base-Base interactions energy: -1585.008 where: short stacking energy: -645.861 Base-Backbone interact. energy: -0.327 local terms energy: -586.095334 where: bonds (distance) C4'-P energy: -97.170 bonds (distance) P-C4' energy: -100.159 flat angles C4'-P-C4' energy: -117.573 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -197.710 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2116.346319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.346319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.297204 (E_RNA) where: Base-Base interactions energy: -1556.589 where: short stacking energy: -628.858 Base-Backbone interact. energy: 0.505 local terms energy: -567.213119 where: bonds (distance) C4'-P energy: -98.045 bonds (distance) P-C4' energy: -93.605 flat angles C4'-P-C4' energy: -124.040 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -180.375 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1966.671493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.671493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.265241 (E_RNA) where: Base-Base interactions energy: -1422.975 where: short stacking energy: -584.011 Base-Backbone interact. energy: 0.874 local terms energy: -558.164945 where: bonds (distance) C4'-P energy: -107.020 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -120.235 flat angles P-C4'-P energy: -83.867 tors. eta vs tors. theta energy: -166.426 Dist. restrs. and SS energy: 13.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2556.865380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.865380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.593384 (E_RNA) where: Base-Base interactions energy: -1826.199 where: short stacking energy: -763.774 Base-Backbone interact. energy: 2.506 local terms energy: -736.900462 where: bonds (distance) C4'-P energy: -128.324 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -142.364 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -228.537 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2516.333876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.333876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.320272 (E_RNA) where: Base-Base interactions energy: -1794.594 where: short stacking energy: -751.222 Base-Backbone interact. energy: -3.304 local terms energy: -723.422524 where: bonds (distance) C4'-P energy: -113.208 bonds (distance) P-C4' energy: -142.978 flat angles C4'-P-C4' energy: -156.310 flat angles P-C4'-P energy: -98.360 tors. eta vs tors. theta energy: -212.566 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. 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: -2454.810388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.810388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.213468 (E_RNA) where: Base-Base interactions energy: -1779.437 where: short stacking energy: -734.057 Base-Backbone interact. energy: 2.018 local terms energy: -680.794664 where: bonds (distance) C4'-P energy: -120.961 bonds (distance) P-C4' energy: -116.274 flat angles C4'-P-C4' energy: -147.138 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -205.702 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2413.115200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.115200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.772111 (E_RNA) where: Base-Base interactions energy: -1711.930 where: short stacking energy: -731.930 Base-Backbone interact. energy: -1.899 local terms energy: -700.943609 where: bonds (distance) C4'-P energy: -122.871 bonds (distance) P-C4' energy: -121.140 flat angles C4'-P-C4' energy: -144.321 flat angles P-C4'-P energy: -92.818 tors. eta vs tors. theta energy: -219.794 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2361.188138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.188138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.758799 (E_RNA) where: Base-Base interactions energy: -1684.107 where: short stacking energy: -719.734 Base-Backbone interact. energy: -0.967 local terms energy: -682.684965 where: bonds (distance) C4'-P energy: -119.678 bonds (distance) P-C4' energy: -111.809 flat angles C4'-P-C4' energy: -147.099 flat angles P-C4'-P energy: -93.741 tors. eta vs tors. theta energy: -210.359 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2274.420760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.420760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.342604 (E_RNA) where: Base-Base interactions energy: -1635.672 where: short stacking energy: -682.089 Base-Backbone interact. energy: -3.168 local terms energy: -643.503157 where: bonds (distance) C4'-P energy: -100.909 bonds (distance) P-C4' energy: -110.722 flat angles C4'-P-C4' energy: -132.213 flat angles P-C4'-P energy: -99.178 tors. eta vs tors. theta energy: -200.481 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2249.364712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.364712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.382661 (E_RNA) where: Base-Base interactions energy: -1623.081 where: short stacking energy: -667.261 Base-Backbone interact. energy: -0.624 local terms energy: -628.677971 where: bonds (distance) C4'-P energy: -105.599 bonds (distance) P-C4' energy: -117.435 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -79.637 tors. eta vs tors. theta energy: -197.002 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2198.090510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.090510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.321267 (E_RNA) where: Base-Base interactions energy: -1592.881 where: short stacking energy: -668.902 Base-Backbone interact. energy: -0.609 local terms energy: -611.831089 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -119.120 flat angles C4'-P-C4' energy: -120.536 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -198.884 Dist. restrs. and SS energy: 7.231 (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: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2105.869105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.869105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.570762 (E_RNA) where: Base-Base interactions energy: -1543.306 where: short stacking energy: -620.632 Base-Backbone interact. energy: 0.788 local terms energy: -568.052835 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -94.845 flat angles C4'-P-C4' energy: -127.482 flat angles P-C4'-P energy: -82.089 tors. eta vs tors. theta energy: -183.567 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1965.897098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.897098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.477718 (E_RNA) where: Base-Base interactions energy: -1407.958 where: short stacking energy: -564.824 Base-Backbone interact. energy: -0.798 local terms energy: -567.722215 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -97.506 flat angles C4'-P-C4' energy: -121.201 flat angles P-C4'-P energy: -80.739 tors. eta vs tors. theta energy: -158.083 Dist. restrs. and SS energy: 10.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2572.232372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.232372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.098712 (E_RNA) where: Base-Base interactions energy: -1844.409 where: short stacking energy: -757.584 Base-Backbone interact. energy: -3.873 local terms energy: -728.816559 where: bonds (distance) C4'-P energy: -133.144 bonds (distance) P-C4' energy: -134.817 flat angles C4'-P-C4' energy: -149.023 flat angles P-C4'-P energy: -99.017 tors. eta vs tors. theta energy: -212.816 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2504.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.235363 (E_RNA) where: Base-Base interactions energy: -1778.354 where: short stacking energy: -730.049 Base-Backbone interact. energy: -1.115 local terms energy: -728.766972 where: bonds (distance) C4'-P energy: -137.132 bonds (distance) P-C4' energy: -118.415 flat angles C4'-P-C4' energy: -157.606 flat angles P-C4'-P energy: -99.842 tors. eta vs tors. theta energy: -215.772 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2420.117675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.135128 (E_RNA) where: Base-Base interactions energy: -1730.183 where: short stacking energy: -715.167 Base-Backbone interact. energy: -1.884 local terms energy: -691.067538 where: bonds (distance) C4'-P energy: -130.282 bonds (distance) P-C4' energy: -124.812 flat angles C4'-P-C4' energy: -138.358 flat angles P-C4'-P energy: -87.906 tors. eta vs tors. theta energy: -209.709 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2445.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.063863 (E_RNA) where: Base-Base interactions energy: -1748.143 where: short stacking energy: -743.894 Base-Backbone interact. energy: -2.189 local terms energy: -697.731966 where: bonds (distance) C4'-P energy: -116.191 bonds (distance) P-C4' energy: -130.772 flat angles C4'-P-C4' energy: -145.534 flat angles P-C4'-P energy: -80.937 tors. eta vs tors. theta energy: -224.298 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2351.971617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.971617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.744644 (E_RNA) where: Base-Base interactions energy: -1682.619 where: short stacking energy: -692.635 Base-Backbone interact. energy: -3.962 local terms energy: -674.163875 where: bonds (distance) C4'-P energy: -107.544 bonds (distance) P-C4' energy: -109.072 flat angles C4'-P-C4' energy: -150.340 flat angles P-C4'-P energy: -101.432 tors. eta vs tors. theta energy: -205.776 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2349.645216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.645216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.341180 (E_RNA) where: Base-Base interactions energy: -1673.558 where: short stacking energy: -690.346 Base-Backbone interact. energy: -0.620 local terms energy: -681.163267 where: bonds (distance) C4'-P energy: -114.435 bonds (distance) P-C4' energy: -118.717 flat angles C4'-P-C4' energy: -150.361 flat angles P-C4'-P energy: -93.855 tors. eta vs tors. theta energy: -203.795 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2228.355423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.355423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.899775 (E_RNA) where: Base-Base interactions energy: -1623.191 where: short stacking energy: -672.790 Base-Backbone interact. energy: 3.913 local terms energy: -612.621503 where: bonds (distance) C4'-P energy: -88.378 bonds (distance) P-C4' energy: -111.576 flat angles C4'-P-C4' energy: -132.363 flat angles P-C4'-P energy: -84.702 tors. eta vs tors. theta energy: -195.603 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. 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: -2229.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.329807 (E_RNA) where: Base-Base interactions energy: -1616.342 where: short stacking energy: -662.569 Base-Backbone interact. energy: 3.016 local terms energy: -621.004527 where: bonds (distance) C4'-P energy: -108.319 bonds (distance) P-C4' energy: -96.346 flat angles C4'-P-C4' energy: -140.862 flat angles P-C4'-P energy: -72.484 tors. eta vs tors. theta energy: -202.994 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2037.241767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.056364 (E_RNA) where: Base-Base interactions energy: -1455.362 where: short stacking energy: -593.983 Base-Backbone interact. energy: 4.334 local terms energy: -599.027747 where: bonds (distance) C4'-P energy: -79.717 bonds (distance) P-C4' energy: -118.508 flat angles C4'-P-C4' energy: -124.319 flat angles P-C4'-P energy: -88.486 tors. eta vs tors. theta energy: -187.998 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -2059.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.678381 (E_RNA) where: Base-Base interactions energy: -1516.486 where: short stacking energy: -577.998 Base-Backbone interact. energy: -2.881 local terms energy: -546.311497 where: bonds (distance) C4'-P energy: -90.319 bonds (distance) P-C4' energy: -99.260 flat angles C4'-P-C4' energy: -117.335 flat angles P-C4'-P energy: -78.198 tors. eta vs tors. theta energy: -161.199 Dist. restrs. and SS energy: 5.841 (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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2580.055486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.055486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.444565 (E_RNA) where: Base-Base interactions energy: -1848.645 where: short stacking energy: -762.818 Base-Backbone interact. energy: -3.310 local terms energy: -731.490410 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -127.756 flat angles C4'-P-C4' energy: -150.084 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -228.191 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2505.578801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.578801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.054040 (E_RNA) where: Base-Base interactions energy: -1768.540 where: short stacking energy: -728.792 Base-Backbone interact. energy: 0.480 local terms energy: -740.994060 where: bonds (distance) C4'-P energy: -124.299 bonds (distance) P-C4' energy: -144.077 flat angles C4'-P-C4' energy: -142.489 flat angles P-C4'-P energy: -103.576 tors. eta vs tors. theta energy: -226.553 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: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2450.761443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.761443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.013666 (E_RNA) where: Base-Base interactions energy: -1736.765 where: short stacking energy: -721.208 Base-Backbone interact. energy: -1.416 local terms energy: -716.832504 where: bonds (distance) C4'-P energy: -131.951 bonds (distance) P-C4' energy: -136.119 flat angles C4'-P-C4' energy: -146.386 flat angles P-C4'-P energy: -99.019 tors. eta vs tors. theta energy: -203.357 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2436.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.295082 (E_RNA) where: Base-Base interactions energy: -1716.906 where: short stacking energy: -724.354 Base-Backbone interact. energy: -2.526 local terms energy: -719.863421 where: bonds (distance) C4'-P energy: -132.368 bonds (distance) P-C4' energy: -116.906 flat angles C4'-P-C4' energy: -151.469 flat angles P-C4'-P energy: -98.588 tors. eta vs tors. theta energy: -220.532 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2351.239803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.239803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.703620 (E_RNA) where: Base-Base interactions energy: -1692.138 where: short stacking energy: -700.404 Base-Backbone interact. energy: -1.006 local terms energy: -667.559840 where: bonds (distance) C4'-P energy: -106.098 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -136.213 flat angles P-C4'-P energy: -96.246 tors. eta vs tors. theta energy: -207.300 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2300.805185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.805185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.010977 (E_RNA) where: Base-Base interactions energy: -1652.038 where: short stacking energy: -681.828 Base-Backbone interact. energy: 1.171 local terms energy: -655.144146 where: bonds (distance) C4'-P energy: -105.407 bonds (distance) P-C4' energy: -119.258 flat angles C4'-P-C4' energy: -139.167 flat angles P-C4'-P energy: -76.757 tors. eta vs tors. theta energy: -214.555 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2252.948344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.948344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.218273 (E_RNA) where: Base-Base interactions energy: -1622.409 where: short stacking energy: -676.167 Base-Backbone interact. energy: -2.311 local terms energy: -633.497470 where: bonds (distance) C4'-P energy: -103.397 bonds (distance) P-C4' energy: -100.126 flat angles C4'-P-C4' energy: -138.242 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -200.837 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2224.524936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.524936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.434649 (E_RNA) where: Base-Base interactions energy: -1657.344 where: short stacking energy: -664.161 Base-Backbone interact. energy: -1.276 local terms energy: -568.814990 where: bonds (distance) C4'-P energy: -106.870 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -129.485 flat angles P-C4'-P energy: -71.926 tors. eta vs tors. theta energy: -187.620 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2038.905259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.905259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.784420 (E_RNA) where: Base-Base interactions energy: -1483.042 where: short stacking energy: -600.949 Base-Backbone interact. energy: -3.488 local terms energy: -566.254309 where: bonds (distance) C4'-P energy: -94.061 bonds (distance) P-C4' energy: -85.226 flat angles C4'-P-C4' energy: -133.423 flat angles P-C4'-P energy: -73.573 tors. eta vs tors. theta energy: -179.970 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -2014.986826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.986826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.852831 (E_RNA) where: Base-Base interactions energy: -1451.708 where: short stacking energy: -580.798 Base-Backbone interact. energy: -1.919 local terms energy: -569.226297 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -106.663 flat angles C4'-P-C4' energy: -118.712 flat angles P-C4'-P energy: -79.310 tors. eta vs tors. theta energy: -162.624 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2570.470583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.470583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.158364 (E_RNA) where: Base-Base interactions energy: -1832.087 where: short stacking energy: -770.836 Base-Backbone interact. energy: -3.775 local terms energy: -738.295844 where: bonds (distance) C4'-P energy: -127.163 bonds (distance) P-C4' energy: -123.936 flat angles C4'-P-C4' energy: -155.921 flat angles P-C4'-P energy: -113.404 tors. eta vs tors. theta energy: -217.872 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2503.060935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.573484 (E_RNA) where: Base-Base interactions energy: -1767.873 where: short stacking energy: -734.662 Base-Backbone interact. energy: -2.395 local terms energy: -736.305212 where: bonds (distance) C4'-P energy: -130.882 bonds (distance) P-C4' energy: -130.811 flat angles C4'-P-C4' energy: -145.904 flat angles P-C4'-P energy: -108.356 tors. eta vs tors. theta energy: -220.352 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2439.713686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.713686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.374729 (E_RNA) where: Base-Base interactions energy: -1714.433 where: short stacking energy: -727.638 Base-Backbone interact. energy: -2.677 local terms energy: -726.264817 where: bonds (distance) C4'-P energy: -135.511 bonds (distance) P-C4' energy: -137.779 flat angles C4'-P-C4' energy: -145.314 flat angles P-C4'-P energy: -95.962 tors. eta vs tors. theta energy: -211.699 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2416.546016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.546016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.479135 (E_RNA) where: Base-Base interactions energy: -1730.126 where: short stacking energy: -716.846 Base-Backbone interact. energy: -1.476 local terms energy: -687.877799 where: bonds (distance) C4'-P energy: -107.240 bonds (distance) P-C4' energy: -124.697 flat angles C4'-P-C4' energy: -140.853 flat angles P-C4'-P energy: -101.995 tors. eta vs tors. theta energy: -213.092 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2343.557027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.557027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.872989 (E_RNA) where: Base-Base interactions energy: -1688.243 where: short stacking energy: -698.662 Base-Backbone interact. energy: -1.155 local terms energy: -661.474682 where: bonds (distance) C4'-P energy: -105.779 bonds (distance) P-C4' energy: -121.701 flat angles C4'-P-C4' energy: -137.434 flat angles P-C4'-P energy: -92.329 tors. eta vs tors. theta energy: -204.232 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2274.720786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.720786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.983926 (E_RNA) where: Base-Base interactions energy: -1654.581 where: short stacking energy: -678.992 Base-Backbone interact. energy: -0.010 local terms energy: -625.392788 where: bonds (distance) C4'-P energy: -87.111 bonds (distance) P-C4' energy: -124.995 flat angles C4'-P-C4' energy: -127.921 flat angles P-C4'-P energy: -88.464 tors. eta vs tors. theta energy: -196.902 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2263.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.897473 (E_RNA) where: Base-Base interactions energy: -1626.111 where: short stacking energy: -670.344 Base-Backbone interact. energy: -1.789 local terms energy: -639.997822 where: bonds (distance) C4'-P energy: -121.845 bonds (distance) P-C4' energy: -117.921 flat angles C4'-P-C4' energy: -127.791 flat angles P-C4'-P energy: -83.445 tors. eta vs tors. theta energy: -188.996 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2159.950693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.950693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.095172 (E_RNA) where: Base-Base interactions energy: -1575.488 where: short stacking energy: -638.835 Base-Backbone interact. energy: 0.417 local terms energy: -589.023748 where: bonds (distance) C4'-P energy: -94.688 bonds (distance) P-C4' energy: -123.471 flat angles C4'-P-C4' energy: -102.764 flat angles P-C4'-P energy: -74.185 tors. eta vs tors. theta energy: -193.916 Dist. restrs. and SS energy: 4.144 (S_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: 104 Temperature: 1.300000 Total energy: -2029.592021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.592021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.340503 (E_RNA) where: Base-Base interactions energy: -1476.435 where: short stacking energy: -580.005 Base-Backbone interact. energy: -1.198 local terms energy: -569.707639 where: bonds (distance) C4'-P energy: -96.120 bonds (distance) P-C4' energy: -106.872 flat angles C4'-P-C4' energy: -119.355 flat angles P-C4'-P energy: -81.141 tors. eta vs tors. theta energy: -166.219 Dist. restrs. and SS energy: 17.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -2033.203050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.203050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.796654 (E_RNA) where: Base-Base interactions energy: -1484.741 where: short stacking energy: -601.129 Base-Backbone interact. energy: -0.291 local terms energy: -554.764805 where: bonds (distance) C4'-P energy: -86.293 bonds (distance) P-C4' energy: -107.741 flat angles C4'-P-C4' energy: -117.526 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -171.827 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2565.874731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.874731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.410064 (E_RNA) where: Base-Base interactions energy: -1840.960 where: short stacking energy: -764.072 Base-Backbone interact. energy: -1.752 local terms energy: -725.698914 where: bonds (distance) C4'-P energy: -126.834 bonds (distance) P-C4' energy: -123.225 flat angles C4'-P-C4' energy: -157.398 flat angles P-C4'-P energy: -95.989 tors. eta vs tors. theta energy: -222.253 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: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2519.702433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.702433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.413428 (E_RNA) where: Base-Base interactions energy: -1807.075 where: short stacking energy: -752.028 Base-Backbone interact. energy: -4.284 local terms energy: -714.054680 where: bonds (distance) C4'-P energy: -114.836 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -151.839 flat angles P-C4'-P energy: -101.401 tors. eta vs tors. theta energy: -217.296 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2419.451893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.451893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.201619 (E_RNA) where: Base-Base interactions energy: -1731.767 where: short stacking energy: -716.834 Base-Backbone interact. energy: -2.003 local terms energy: -688.431671 where: bonds (distance) C4'-P energy: -129.498 bonds (distance) P-C4' energy: -133.657 flat angles C4'-P-C4' energy: -139.614 flat angles P-C4'-P energy: -87.223 tors. eta vs tors. theta energy: -198.440 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2431.902220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.902220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.487909 (E_RNA) where: Base-Base interactions energy: -1734.096 where: short stacking energy: -705.430 Base-Backbone interact. energy: -0.711 local terms energy: -699.680702 where: bonds (distance) C4'-P energy: -119.541 bonds (distance) P-C4' energy: -120.045 flat angles C4'-P-C4' energy: -150.531 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -216.504 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2362.143646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.143646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.675380 (E_RNA) where: Base-Base interactions energy: -1696.576 where: short stacking energy: -693.415 Base-Backbone interact. energy: -2.742 local terms energy: -671.356684 where: bonds (distance) C4'-P energy: -121.807 bonds (distance) P-C4' energy: -117.283 flat angles C4'-P-C4' energy: -145.632 flat angles P-C4'-P energy: -81.483 tors. eta vs tors. theta energy: -205.152 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2282.144969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.144969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.407223 (E_RNA) where: Base-Base interactions energy: -1647.561 where: short stacking energy: -662.014 Base-Backbone interact. energy: -3.121 local terms energy: -636.724983 where: bonds (distance) C4'-P energy: -101.723 bonds (distance) P-C4' energy: -122.499 flat angles C4'-P-C4' energy: -149.300 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -188.918 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2238.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.989975 (E_RNA) where: Base-Base interactions energy: -1610.156 where: short stacking energy: -663.339 Base-Backbone interact. energy: -0.636 local terms energy: -631.198211 where: bonds (distance) C4'-P energy: -105.103 bonds (distance) P-C4' energy: -108.156 flat angles C4'-P-C4' energy: -134.995 flat angles P-C4'-P energy: -81.224 tors. eta vs tors. theta energy: -201.721 Dist. restrs. and SS energy: 3.335 (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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2152.650314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.650314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.176545 (E_RNA) where: Base-Base interactions energy: -1540.193 where: short stacking energy: -643.042 Base-Backbone interact. energy: -3.396 local terms energy: -612.587556 where: bonds (distance) C4'-P energy: -97.011 bonds (distance) P-C4' energy: -108.909 flat angles C4'-P-C4' energy: -139.242 flat angles P-C4'-P energy: -81.260 tors. eta vs tors. theta energy: -186.165 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2038.015800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.015800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.505905 (E_RNA) where: Base-Base interactions energy: -1468.982 where: short stacking energy: -594.699 Base-Backbone interact. energy: 0.407 local terms energy: -581.930673 where: bonds (distance) C4'-P energy: -95.713 bonds (distance) P-C4' energy: -110.987 flat angles C4'-P-C4' energy: -122.980 flat angles P-C4'-P energy: -78.532 tors. eta vs tors. theta energy: -173.718 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1975.094187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.094187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.911517 (E_RNA) where: Base-Base interactions energy: -1442.242 where: short stacking energy: -580.722 Base-Backbone interact. energy: 1.933 local terms energy: -543.602814 where: bonds (distance) C4'-P energy: -96.000 bonds (distance) P-C4' energy: -101.248 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -77.528 tors. eta vs tors. theta energy: -169.234 Dist. restrs. and SS energy: 8.817 (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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2574.151931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.151931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.328056 (E_RNA) where: Base-Base interactions energy: -1847.942 where: short stacking energy: -771.984 Base-Backbone interact. energy: -0.410 local terms energy: -728.975771 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -132.756 flat angles C4'-P-C4' energy: -151.302 flat angles P-C4'-P energy: -94.809 tors. eta vs tors. theta energy: -218.473 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2551.539766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.539766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.899922 (E_RNA) where: Base-Base interactions energy: -1811.507 where: short stacking energy: -767.789 Base-Backbone interact. energy: -3.293 local terms energy: -739.099265 where: bonds (distance) C4'-P energy: -118.247 bonds (distance) P-C4' energy: -126.435 flat angles C4'-P-C4' energy: -153.863 flat angles P-C4'-P energy: -115.592 tors. eta vs tors. theta energy: -224.961 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2509.065905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.065905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.721582 (E_RNA) where: Base-Base interactions energy: -1772.958 where: short stacking energy: -735.659 Base-Backbone interact. energy: -0.794 local terms energy: -738.969131 where: bonds (distance) C4'-P energy: -122.579 bonds (distance) P-C4' energy: -139.568 flat angles C4'-P-C4' energy: -157.137 flat angles P-C4'-P energy: -96.256 tors. eta vs tors. theta energy: -223.429 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2389.396640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.396640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.006191 (E_RNA) where: Base-Base interactions energy: -1693.372 where: short stacking energy: -710.734 Base-Backbone interact. energy: 0.494 local terms energy: -702.128617 where: bonds (distance) C4'-P energy: -120.590 bonds (distance) P-C4' energy: -132.594 flat angles C4'-P-C4' energy: -147.108 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -216.337 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2346.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.566058 (E_RNA) where: Base-Base interactions energy: -1679.736 where: short stacking energy: -695.992 Base-Backbone interact. energy: -2.540 local terms energy: -666.289698 where: bonds (distance) C4'-P energy: -112.030 bonds (distance) P-C4' energy: -120.608 flat angles C4'-P-C4' energy: -137.926 flat angles P-C4'-P energy: -88.379 tors. eta vs tors. theta energy: -207.347 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2284.045506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.045506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.018949 (E_RNA) where: Base-Base interactions energy: -1614.964 where: short stacking energy: -662.634 Base-Backbone interact. energy: -0.694 local terms energy: -671.361120 where: bonds (distance) C4'-P energy: -119.089 bonds (distance) P-C4' energy: -124.908 flat angles C4'-P-C4' energy: -141.128 flat angles P-C4'-P energy: -94.102 tors. eta vs tors. theta energy: -192.134 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2206.607411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.607411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.393875 (E_RNA) where: Base-Base interactions energy: -1593.778 where: short stacking energy: -663.740 Base-Backbone interact. energy: -2.293 local terms energy: -614.322394 where: bonds (distance) C4'-P energy: -88.808 bonds (distance) P-C4' energy: -96.525 flat angles C4'-P-C4' energy: -137.920 flat angles P-C4'-P energy: -94.899 tors. eta vs tors. theta energy: -196.171 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2248.268103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.268103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.778233 (E_RNA) where: Base-Base interactions energy: -1616.104 where: short stacking energy: -680.963 Base-Backbone interact. energy: 1.117 local terms energy: -636.791279 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -103.708 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -78.300 tors. eta vs tors. theta energy: -213.958 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2021.170574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.170574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.788889 (E_RNA) where: Base-Base interactions energy: -1433.809 where: short stacking energy: -604.030 Base-Backbone interact. energy: -3.508 local terms energy: -598.471238 where: bonds (distance) C4'-P energy: -103.506 bonds (distance) P-C4' energy: -113.116 flat angles C4'-P-C4' energy: -125.414 flat angles P-C4'-P energy: -76.159 tors. eta vs tors. theta energy: -180.276 Dist. restrs. and SS energy: 14.618 (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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1965.186769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.186769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.556164 (E_RNA) where: Base-Base interactions energy: -1436.949 where: short stacking energy: -572.919 Base-Backbone interact. energy: 0.763 local terms energy: -537.370122 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -113.903 flat angles P-C4'-P energy: -72.702 tors. eta vs tors. theta energy: -167.231 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2582.016345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.016345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.252193 (E_RNA) where: Base-Base interactions energy: -1843.881 where: short stacking energy: -756.763 Base-Backbone interact. energy: -2.762 local terms energy: -740.608878 where: bonds (distance) C4'-P energy: -131.110 bonds (distance) P-C4' energy: -135.396 flat angles C4'-P-C4' energy: -157.433 flat angles P-C4'-P energy: -100.647 tors. eta vs tors. theta energy: -216.024 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2522.597549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.597549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.788066 (E_RNA) where: Base-Base interactions energy: -1812.502 where: short stacking energy: -762.270 Base-Backbone interact. energy: 0.163 local terms energy: -712.448676 where: bonds (distance) C4'-P energy: -113.843 bonds (distance) P-C4' energy: -135.219 flat angles C4'-P-C4' energy: -149.902 flat angles P-C4'-P energy: -95.485 tors. eta vs tors. theta energy: -217.999 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2497.108264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.108264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.047826 (E_RNA) where: Base-Base interactions energy: -1783.824 where: short stacking energy: -759.931 Base-Backbone interact. energy: -1.068 local terms energy: -715.155850 where: bonds (distance) C4'-P energy: -110.716 bonds (distance) P-C4' energy: -122.528 flat angles C4'-P-C4' energy: -149.863 flat angles P-C4'-P energy: -105.813 tors. eta vs tors. theta energy: -226.235 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2374.328697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.692393 (E_RNA) where: Base-Base interactions energy: -1694.632 where: short stacking energy: -721.735 Base-Backbone interact. energy: -2.810 local terms energy: -682.251206 where: bonds (distance) C4'-P energy: -121.886 bonds (distance) P-C4' energy: -115.511 flat angles C4'-P-C4' energy: -149.562 flat angles P-C4'-P energy: -94.874 tors. eta vs tors. theta energy: -200.418 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2357.690109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.690109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.319051 (E_RNA) where: Base-Base interactions energy: -1698.210 where: short stacking energy: -710.213 Base-Backbone interact. energy: -1.025 local terms energy: -669.083334 where: bonds (distance) C4'-P energy: -127.447 bonds (distance) P-C4' energy: -103.967 flat angles C4'-P-C4' energy: -148.941 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -203.820 Dist. restrs. and SS energy: 10.629 (S_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: 107 Temperature: 1.150000 Total energy: -2305.320124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.320124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.905049 (E_RNA) where: Base-Base interactions energy: -1652.378 where: short stacking energy: -665.504 Base-Backbone interact. energy: 0.219 local terms energy: -656.746074 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -118.384 flat angles C4'-P-C4' energy: -145.916 flat angles P-C4'-P energy: -98.387 tors. eta vs tors. theta energy: -191.259 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2221.237498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.237498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.758564 (E_RNA) where: Base-Base interactions energy: -1607.820 where: short stacking energy: -640.477 Base-Backbone interact. energy: -2.196 local terms energy: -616.742586 where: bonds (distance) C4'-P energy: -100.958 bonds (distance) P-C4' energy: -94.711 flat angles C4'-P-C4' energy: -140.142 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -200.829 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2230.774966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.774966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.162926 (E_RNA) where: Base-Base interactions energy: -1596.429 where: short stacking energy: -671.978 Base-Backbone interact. energy: -2.283 local terms energy: -637.450452 where: bonds (distance) C4'-P energy: -94.144 bonds (distance) P-C4' energy: -100.108 flat angles C4'-P-C4' energy: -126.537 flat angles P-C4'-P energy: -100.053 tors. eta vs tors. theta energy: -216.609 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2048.062788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.062788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.981028 (E_RNA) where: Base-Base interactions energy: -1458.921 where: short stacking energy: -585.245 Base-Backbone interact. energy: 4.914 local terms energy: -607.974176 where: bonds (distance) C4'-P energy: -115.642 bonds (distance) P-C4' energy: -102.242 flat angles C4'-P-C4' energy: -113.655 flat angles P-C4'-P energy: -94.619 tors. eta vs tors. theta energy: -181.816 Dist. restrs. and SS energy: 13.918 (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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1981.008895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.008895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.853460 (E_RNA) where: Base-Base interactions energy: -1448.083 where: short stacking energy: -587.134 Base-Backbone interact. energy: 2.843 local terms energy: -548.613203 where: bonds (distance) C4'-P energy: -109.963 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -120.648 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -177.206 Dist. restrs. and SS energy: 12.845 (S_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: 108 Temperature: 0.900000 Total energy: -2564.155339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.155339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.346569 (E_RNA) where: Base-Base interactions energy: -1826.609 where: short stacking energy: -769.436 Base-Backbone interact. energy: -1.013 local terms energy: -739.723852 where: bonds (distance) C4'-P energy: -133.482 bonds (distance) P-C4' energy: -130.884 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -97.622 tors. eta vs tors. theta energy: -226.157 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2550.834417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.834417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.286985 (E_RNA) where: Base-Base interactions energy: -1837.003 where: short stacking energy: -740.373 Base-Backbone interact. energy: -2.250 local terms energy: -715.034390 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -133.320 flat angles C4'-P-C4' energy: -153.354 flat angles P-C4'-P energy: -95.968 tors. eta vs tors. theta energy: -212.451 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2477.006141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.006141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.492501 (E_RNA) where: Base-Base interactions energy: -1774.573 where: short stacking energy: -749.911 Base-Backbone interact. energy: -1.465 local terms energy: -704.454681 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -112.469 flat angles C4'-P-C4' energy: -158.093 flat angles P-C4'-P energy: -93.574 tors. eta vs tors. theta energy: -223.499 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2372.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.714259 (E_RNA) where: Base-Base interactions energy: -1706.563 where: short stacking energy: -691.948 Base-Backbone interact. energy: -1.741 local terms energy: -666.411084 where: bonds (distance) C4'-P energy: -104.108 bonds (distance) P-C4' energy: -127.290 flat angles C4'-P-C4' energy: -143.545 flat angles P-C4'-P energy: -97.197 tors. eta vs tors. theta energy: -194.272 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: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2338.231102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.231102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.203848 (E_RNA) where: Base-Base interactions energy: -1679.217 where: short stacking energy: -700.687 Base-Backbone interact. energy: -0.394 local terms energy: -662.592097 where: bonds (distance) C4'-P energy: -126.785 bonds (distance) P-C4' energy: -113.386 flat angles C4'-P-C4' energy: -145.720 flat angles P-C4'-P energy: -75.771 tors. eta vs tors. theta energy: -200.930 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2274.725956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.725956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.748724 (E_RNA) where: Base-Base interactions energy: -1660.713 where: short stacking energy: -675.495 Base-Backbone interact. energy: -1.417 local terms energy: -617.618780 where: bonds (distance) C4'-P energy: -108.541 bonds (distance) P-C4' energy: -119.848 flat angles C4'-P-C4' energy: -120.569 flat angles P-C4'-P energy: -79.369 tors. eta vs tors. theta energy: -189.291 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2198.693214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.693214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.006220 (E_RNA) where: Base-Base interactions energy: -1598.218 where: short stacking energy: -667.995 Base-Backbone interact. energy: -0.938 local terms energy: -607.849722 where: bonds (distance) C4'-P energy: -110.045 bonds (distance) P-C4' energy: -100.138 flat angles C4'-P-C4' energy: -128.925 flat angles P-C4'-P energy: -70.979 tors. eta vs tors. theta energy: -197.763 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2206.823483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.823483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.965296 (E_RNA) where: Base-Base interactions energy: -1608.339 where: short stacking energy: -630.484 Base-Backbone interact. energy: -2.058 local terms energy: -602.568442 where: bonds (distance) C4'-P energy: -95.836 bonds (distance) P-C4' energy: -116.039 flat angles C4'-P-C4' energy: -126.186 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -185.113 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2014.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.192537 (E_RNA) where: Base-Base interactions energy: -1433.851 where: short stacking energy: -601.987 Base-Backbone interact. energy: -0.849 local terms energy: -588.492882 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -125.339 flat angles C4'-P-C4' energy: -124.802 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -165.373 Dist. restrs. and SS energy: 9.052 (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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1950.740047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.740047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.992524 (E_RNA) where: Base-Base interactions energy: -1407.435 where: short stacking energy: -577.311 Base-Backbone interact. energy: -2.306 local terms energy: -562.252010 where: bonds (distance) C4'-P energy: -76.270 bonds (distance) P-C4' energy: -106.320 flat angles C4'-P-C4' energy: -130.524 flat angles P-C4'-P energy: -79.002 tors. eta vs tors. theta energy: -170.136 Dist. restrs. and SS energy: 21.252 (S_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: 109 Temperature: 0.900000 Total energy: -2580.616245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.616245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.991589 (E_RNA) where: Base-Base interactions energy: -1838.516 where: short stacking energy: -780.614 Base-Backbone interact. energy: -3.238 local terms energy: -740.238071 where: bonds (distance) C4'-P energy: -132.953 bonds (distance) P-C4' energy: -122.835 flat angles C4'-P-C4' energy: -157.789 flat angles P-C4'-P energy: -104.179 tors. eta vs tors. theta energy: -222.481 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2516.670350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.670350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.982745 (E_RNA) where: Base-Base interactions energy: -1799.245 where: short stacking energy: -760.696 Base-Backbone interact. energy: -1.276 local terms energy: -718.461514 where: bonds (distance) C4'-P energy: -116.253 bonds (distance) P-C4' energy: -129.697 flat angles C4'-P-C4' energy: -152.277 flat angles P-C4'-P energy: -103.636 tors. eta vs tors. theta energy: -216.598 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2492.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.856652 (E_RNA) where: Base-Base interactions energy: -1753.085 where: short stacking energy: -755.190 Base-Backbone interact. energy: -1.345 local terms energy: -740.425733 where: bonds (distance) C4'-P energy: -132.615 bonds (distance) P-C4' energy: -133.623 flat angles C4'-P-C4' energy: -160.879 flat angles P-C4'-P energy: -97.887 tors. eta vs tors. theta energy: -215.422 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: 109 Temperature: 1.050000 Total energy: -2381.855522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.855522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.040792 (E_RNA) where: Base-Base interactions energy: -1710.710 where: short stacking energy: -713.479 Base-Backbone interact. energy: 2.443 local terms energy: -676.773680 where: bonds (distance) C4'-P energy: -113.828 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -86.344 tors. eta vs tors. theta energy: -202.633 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2331.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.861335 (E_RNA) where: Base-Base interactions energy: -1665.596 where: short stacking energy: -694.410 Base-Backbone interact. energy: -0.628 local terms energy: -669.637247 where: bonds (distance) C4'-P energy: -98.494 bonds (distance) P-C4' energy: -115.011 flat angles C4'-P-C4' energy: -143.273 flat angles P-C4'-P energy: -107.948 tors. eta vs tors. theta energy: -204.912 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2318.213050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.213050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.585633 (E_RNA) where: Base-Base interactions energy: -1684.324 where: short stacking energy: -682.545 Base-Backbone interact. energy: -1.457 local terms energy: -636.804013 where: bonds (distance) C4'-P energy: -105.836 bonds (distance) P-C4' energy: -110.018 flat angles C4'-P-C4' energy: -137.073 flat angles P-C4'-P energy: -88.815 tors. eta vs tors. theta energy: -195.061 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2271.736301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.736301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.134299 (E_RNA) where: Base-Base interactions energy: -1646.762 where: short stacking energy: -691.965 Base-Backbone interact. energy: 1.207 local terms energy: -628.579531 where: bonds (distance) C4'-P energy: -117.371 bonds (distance) P-C4' energy: -106.370 flat angles C4'-P-C4' energy: -127.473 flat angles P-C4'-P energy: -74.343 tors. eta vs tors. theta energy: -203.023 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2189.712268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.712268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.665671 (E_RNA) where: Base-Base interactions energy: -1573.589 where: short stacking energy: -635.305 Base-Backbone interact. energy: -2.252 local terms energy: -617.824441 where: bonds (distance) C4'-P energy: -101.112 bonds (distance) P-C4' energy: -99.463 flat angles C4'-P-C4' energy: -137.676 flat angles P-C4'-P energy: -97.313 tors. eta vs tors. theta energy: -182.260 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2000.699787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.699787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.071005 (E_RNA) where: Base-Base interactions energy: -1459.295 where: short stacking energy: -590.183 Base-Backbone interact. energy: 0.676 local terms energy: -554.451507 where: bonds (distance) C4'-P energy: -95.862 bonds (distance) P-C4' energy: -93.690 flat angles C4'-P-C4' energy: -127.716 flat angles P-C4'-P energy: -85.611 tors. eta vs tors. theta energy: -151.573 Dist. restrs. and SS energy: 12.371 (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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1971.926969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.926969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.733862 (E_RNA) where: Base-Base interactions energy: -1427.730 where: short stacking energy: -570.919 Base-Backbone interact. energy: 0.603 local terms energy: -566.606451 where: bonds (distance) C4'-P energy: -101.071 bonds (distance) P-C4' energy: -92.470 flat angles C4'-P-C4' energy: -117.213 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 21.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2579.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.285681 (E_RNA) where: Base-Base interactions energy: -1852.781 where: short stacking energy: -785.795 Base-Backbone interact. energy: -2.300 local terms energy: -726.204614 where: bonds (distance) C4'-P energy: -125.766 bonds (distance) P-C4' energy: -129.274 flat angles C4'-P-C4' energy: -146.750 flat angles P-C4'-P energy: -102.812 tors. eta vs tors. theta energy: -221.603 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2505.547246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.547246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.025989 (E_RNA) where: Base-Base interactions energy: -1796.133 where: short stacking energy: -764.598 Base-Backbone interact. energy: -1.355 local terms energy: -712.537886 where: bonds (distance) C4'-P energy: -103.093 bonds (distance) P-C4' energy: -129.151 flat angles C4'-P-C4' energy: -150.579 flat angles P-C4'-P energy: -108.405 tors. eta vs tors. theta energy: -221.310 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2464.187652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.187652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.733649 (E_RNA) where: Base-Base interactions energy: -1784.295 where: short stacking energy: -751.218 Base-Backbone interact. energy: -1.737 local terms energy: -681.701288 where: bonds (distance) C4'-P energy: -114.994 bonds (distance) P-C4' energy: -126.073 flat angles C4'-P-C4' energy: -143.511 flat angles P-C4'-P energy: -83.322 tors. eta vs tors. theta energy: -213.802 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2406.647879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.545305 (E_RNA) where: Base-Base interactions energy: -1724.604 where: short stacking energy: -716.438 Base-Backbone interact. energy: 1.469 local terms energy: -685.410757 where: bonds (distance) C4'-P energy: -129.343 bonds (distance) P-C4' energy: -120.339 flat angles C4'-P-C4' energy: -137.116 flat angles P-C4'-P energy: -103.038 tors. eta vs tors. theta energy: -195.575 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2318.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.900504 (E_RNA) where: Base-Base interactions energy: -1640.555 where: short stacking energy: -683.220 Base-Backbone interact. energy: -3.084 local terms energy: -681.261522 where: bonds (distance) C4'-P energy: -136.789 bonds (distance) P-C4' energy: -121.943 flat angles C4'-P-C4' energy: -146.952 flat angles P-C4'-P energy: -80.405 tors. eta vs tors. theta energy: -195.172 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2330.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.568274 (E_RNA) where: Base-Base interactions energy: -1689.331 where: short stacking energy: -668.738 Base-Backbone interact. energy: -0.456 local terms energy: -648.781528 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -111.515 flat angles C4'-P-C4' energy: -136.223 flat angles P-C4'-P energy: -86.445 tors. eta vs tors. theta energy: -200.158 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2231.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.565062 (E_RNA) where: Base-Base interactions energy: -1626.950 where: short stacking energy: -672.521 Base-Backbone interact. energy: -3.546 local terms energy: -604.069257 where: bonds (distance) C4'-P energy: -101.833 bonds (distance) P-C4' energy: -117.902 flat angles C4'-P-C4' energy: -118.430 flat angles P-C4'-P energy: -79.683 tors. eta vs tors. theta energy: -186.222 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2170.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.408387 (E_RNA) where: Base-Base interactions energy: -1573.199 where: short stacking energy: -631.366 Base-Backbone interact. energy: -2.116 local terms energy: -598.093029 where: bonds (distance) C4'-P energy: -86.000 bonds (distance) P-C4' energy: -100.010 flat angles C4'-P-C4' energy: -125.496 flat angles P-C4'-P energy: -92.713 tors. eta vs tors. theta energy: -193.874 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2012.603598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.603598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.045825 (E_RNA) where: Base-Base interactions energy: -1467.693 where: short stacking energy: -602.522 Base-Backbone interact. energy: -0.385 local terms energy: -560.967914 where: bonds (distance) C4'-P energy: -108.269 bonds (distance) P-C4' energy: -90.780 flat angles C4'-P-C4' energy: -127.488 flat angles P-C4'-P energy: -64.211 tors. eta vs tors. theta energy: -170.220 Dist. restrs. and SS energy: 16.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1923.189905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.189905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.777776 (E_RNA) where: Base-Base interactions energy: -1355.156 where: short stacking energy: -559.683 Base-Backbone interact. energy: -0.740 local terms energy: -583.881896 where: bonds (distance) C4'-P energy: -102.862 bonds (distance) P-C4' energy: -95.534 flat angles C4'-P-C4' energy: -138.088 flat angles P-C4'-P energy: -85.671 tors. eta vs tors. theta energy: -161.727 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2562.954677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.954677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.380846 (E_RNA) where: Base-Base interactions energy: -1830.371 where: short stacking energy: -768.790 Base-Backbone interact. energy: -1.268 local terms energy: -732.741846 where: bonds (distance) C4'-P energy: -126.360 bonds (distance) P-C4' energy: -125.900 flat angles C4'-P-C4' energy: -157.961 flat angles P-C4'-P energy: -98.937 tors. eta vs tors. theta energy: -223.584 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2510.409655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.409655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.786825 (E_RNA) where: Base-Base interactions energy: -1805.402 where: short stacking energy: -731.220 Base-Backbone interact. energy: 0.715 local terms energy: -710.099700 where: bonds (distance) C4'-P energy: -124.460 bonds (distance) P-C4' energy: -124.640 flat angles C4'-P-C4' energy: -150.961 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -218.205 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2486.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.684316 (E_RNA) where: Base-Base interactions energy: -1754.484 where: short stacking energy: -726.080 Base-Backbone interact. energy: -1.719 local terms energy: -732.481503 where: bonds (distance) C4'-P energy: -128.579 bonds (distance) P-C4' energy: -134.697 flat angles C4'-P-C4' energy: -150.825 flat angles P-C4'-P energy: -99.582 tors. eta vs tors. theta energy: -218.799 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2375.249173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.249173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.334474 (E_RNA) where: Base-Base interactions energy: -1715.944 where: short stacking energy: -714.638 Base-Backbone interact. energy: -1.795 local terms energy: -659.596126 where: bonds (distance) C4'-P energy: -92.282 bonds (distance) P-C4' energy: -116.344 flat angles C4'-P-C4' energy: -145.273 flat angles P-C4'-P energy: -97.382 tors. eta vs tors. theta energy: -208.316 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2321.367387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.367387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.738260 (E_RNA) where: Base-Base interactions energy: -1669.901 where: short stacking energy: -673.620 Base-Backbone interact. energy: -0.051 local terms energy: -655.786756 where: bonds (distance) C4'-P energy: -96.922 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -135.565 flat angles P-C4'-P energy: -91.598 tors. eta vs tors. theta energy: -195.505 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2276.389662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.389662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.759397 (E_RNA) where: Base-Base interactions energy: -1628.768 where: short stacking energy: -681.019 Base-Backbone interact. energy: 5.651 local terms energy: -655.641996 where: bonds (distance) C4'-P energy: -112.819 bonds (distance) P-C4' energy: -114.920 flat angles C4'-P-C4' energy: -146.413 flat angles P-C4'-P energy: -92.972 tors. eta vs tors. theta energy: -188.518 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2289.734448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.734448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.975274 (E_RNA) where: Base-Base interactions energy: -1681.447 where: short stacking energy: -689.667 Base-Backbone interact. energy: 1.417 local terms energy: -617.945208 where: bonds (distance) C4'-P energy: -101.529 bonds (distance) P-C4' energy: -98.885 flat angles C4'-P-C4' energy: -133.971 flat angles P-C4'-P energy: -84.321 tors. eta vs tors. theta energy: -199.239 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2195.049617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.049617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.210898 (E_RNA) where: Base-Base interactions energy: -1602.199 where: short stacking energy: -644.759 Base-Backbone interact. energy: 3.648 local terms energy: -600.660550 where: bonds (distance) C4'-P energy: -118.709 bonds (distance) P-C4' energy: -81.692 flat angles C4'-P-C4' energy: -132.104 flat angles P-C4'-P energy: -78.308 tors. eta vs tors. theta energy: -189.848 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2021.096493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.096493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.230305 (E_RNA) where: Base-Base interactions energy: -1457.524 where: short stacking energy: -597.885 Base-Backbone interact. energy: 1.762 local terms energy: -578.468814 where: bonds (distance) C4'-P energy: -100.246 bonds (distance) P-C4' energy: -114.210 flat angles C4'-P-C4' energy: -120.817 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -170.946 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1958.470532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.470532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.227655 (E_RNA) where: Base-Base interactions energy: -1413.840 where: short stacking energy: -565.027 Base-Backbone interact. energy: -0.394 local terms energy: -559.993353 where: bonds (distance) C4'-P energy: -87.143 bonds (distance) P-C4' energy: -111.558 flat angles C4'-P-C4' energy: -135.884 flat angles P-C4'-P energy: -70.678 tors. eta vs tors. theta energy: -154.730 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2595.428600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.428600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.519614 (E_RNA) where: Base-Base interactions energy: -1855.457 where: short stacking energy: -776.553 Base-Backbone interact. energy: -3.846 local terms energy: -739.216489 where: bonds (distance) C4'-P energy: -122.965 bonds (distance) P-C4' energy: -136.599 flat angles C4'-P-C4' energy: -156.198 flat angles P-C4'-P energy: -101.039 tors. eta vs tors. theta energy: -222.416 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2492.864475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.864475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.269789 (E_RNA) where: Base-Base interactions energy: -1776.346 where: short stacking energy: -771.160 Base-Backbone interact. energy: -1.555 local terms energy: -717.369193 where: bonds (distance) C4'-P energy: -124.522 bonds (distance) P-C4' energy: -117.721 flat angles C4'-P-C4' energy: -147.779 flat angles P-C4'-P energy: -109.396 tors. eta vs tors. theta energy: -217.951 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2472.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.758304 (E_RNA) where: Base-Base interactions energy: -1756.781 where: short stacking energy: -739.415 Base-Backbone interact. energy: -1.264 local terms energy: -717.713291 where: bonds (distance) C4'-P energy: -119.376 bonds (distance) P-C4' energy: -126.001 flat angles C4'-P-C4' energy: -147.708 flat angles P-C4'-P energy: -101.669 tors. eta vs tors. theta energy: -222.960 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2374.068677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.068677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.602383 (E_RNA) where: Base-Base interactions energy: -1688.936 where: short stacking energy: -709.098 Base-Backbone interact. energy: -1.365 local terms energy: -685.300632 where: bonds (distance) C4'-P energy: -127.541 bonds (distance) P-C4' energy: -108.326 flat angles C4'-P-C4' energy: -139.886 flat angles P-C4'-P energy: -112.516 tors. eta vs tors. theta energy: -197.032 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2316.267937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.267937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.396404 (E_RNA) where: Base-Base interactions energy: -1681.803 where: short stacking energy: -685.117 Base-Backbone interact. energy: -0.234 local terms energy: -637.359183 where: bonds (distance) C4'-P energy: -107.875 bonds (distance) P-C4' energy: -113.834 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -91.850 tors. eta vs tors. theta energy: -198.268 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2303.009156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.009156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.741804 (E_RNA) where: Base-Base interactions energy: -1639.681 where: short stacking energy: -686.716 Base-Backbone interact. energy: 0.146 local terms energy: -668.206802 where: bonds (distance) C4'-P energy: -131.765 bonds (distance) P-C4' energy: -107.069 flat angles C4'-P-C4' energy: -125.349 flat angles P-C4'-P energy: -97.507 tors. eta vs tors. theta energy: -206.516 Dist. restrs. and SS energy: 4.733 (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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2242.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.225512 (E_RNA) where: Base-Base interactions energy: -1613.190 where: short stacking energy: -674.246 Base-Backbone interact. energy: -3.080 local terms energy: -628.955451 where: bonds (distance) C4'-P energy: -102.895 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -142.889 flat angles P-C4'-P energy: -78.330 tors. eta vs tors. theta energy: -193.905 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2233.558664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.558664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.187625 (E_RNA) where: Base-Base interactions energy: -1618.851 where: short stacking energy: -651.200 Base-Backbone interact. energy: -2.331 local terms energy: -620.005699 where: bonds (distance) C4'-P energy: -103.921 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -136.446 flat angles P-C4'-P energy: -83.550 tors. eta vs tors. theta energy: -194.192 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1990.431750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.431750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.872616 (E_RNA) where: Base-Base interactions energy: -1450.221 where: short stacking energy: -584.598 Base-Backbone interact. energy: -1.362 local terms energy: -558.289922 where: bonds (distance) C4'-P energy: -98.180 bonds (distance) P-C4' energy: -93.213 flat angles C4'-P-C4' energy: -123.480 flat angles P-C4'-P energy: -77.051 tors. eta vs tors. theta energy: -166.366 Dist. restrs. and SS energy: 19.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1969.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.343332 (E_RNA) where: Base-Base interactions energy: -1459.359 where: short stacking energy: -582.927 Base-Backbone interact. energy: -2.996 local terms energy: -518.988315 where: bonds (distance) C4'-P energy: -99.682 bonds (distance) P-C4' energy: -87.895 flat angles C4'-P-C4' energy: -110.926 flat angles P-C4'-P energy: -62.524 tors. eta vs tors. theta energy: -157.961 Dist. restrs. and SS energy: 11.642 (S_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: 113 Temperature: 0.900000 Total energy: -2559.140935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.140935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.898131 (E_RNA) where: Base-Base interactions energy: -1846.049 where: short stacking energy: -783.845 Base-Backbone interact. energy: -0.418 local terms energy: -715.430928 where: bonds (distance) C4'-P energy: -130.819 bonds (distance) P-C4' energy: -122.967 flat angles C4'-P-C4' energy: -141.629 flat angles P-C4'-P energy: -101.390 tors. eta vs tors. theta energy: -218.626 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2508.287334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.287334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.344479 (E_RNA) where: Base-Base interactions energy: -1788.802 where: short stacking energy: -751.305 Base-Backbone interact. energy: -1.923 local terms energy: -720.620306 where: bonds (distance) C4'-P energy: -124.740 bonds (distance) P-C4' energy: -125.993 flat angles C4'-P-C4' energy: -140.856 flat angles P-C4'-P energy: -106.279 tors. eta vs tors. theta energy: -222.753 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2470.638932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.638932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.137589 (E_RNA) where: Base-Base interactions energy: -1734.528 where: short stacking energy: -738.247 Base-Backbone interact. energy: -0.736 local terms energy: -736.873542 where: bonds (distance) C4'-P energy: -136.418 bonds (distance) P-C4' energy: -131.292 flat angles C4'-P-C4' energy: -144.105 flat angles P-C4'-P energy: -106.941 tors. eta vs tors. theta energy: -218.118 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2351.316501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.316501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.491677 (E_RNA) where: Base-Base interactions energy: -1697.654 where: short stacking energy: -716.352 Base-Backbone interact. energy: -1.610 local terms energy: -654.227375 where: bonds (distance) C4'-P energy: -102.122 bonds (distance) P-C4' energy: -110.244 flat angles C4'-P-C4' energy: -147.114 flat angles P-C4'-P energy: -96.565 tors. eta vs tors. theta energy: -198.182 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2339.264502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.264502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.034655 (E_RNA) where: Base-Base interactions energy: -1694.266 where: short stacking energy: -673.515 Base-Backbone interact. energy: -1.163 local terms energy: -646.605839 where: bonds (distance) C4'-P energy: -108.400 bonds (distance) P-C4' energy: -124.790 flat angles C4'-P-C4' energy: -137.300 flat angles P-C4'-P energy: -84.817 tors. eta vs tors. theta energy: -191.300 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2305.164511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.164511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.847878 (E_RNA) where: Base-Base interactions energy: -1672.827 where: short stacking energy: -668.992 Base-Backbone interact. energy: -1.843 local terms energy: -634.177627 where: bonds (distance) C4'-P energy: -126.558 bonds (distance) P-C4' energy: -113.529 flat angles C4'-P-C4' energy: -133.589 flat angles P-C4'-P energy: -73.789 tors. eta vs tors. theta energy: -186.712 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2242.914883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.914883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.055865 (E_RNA) where: Base-Base interactions energy: -1636.226 where: short stacking energy: -676.830 Base-Backbone interact. energy: -0.776 local terms energy: -611.053738 where: bonds (distance) C4'-P energy: -114.126 bonds (distance) P-C4' energy: -94.621 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -187.596 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2197.043605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.043605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.819939 (E_RNA) where: Base-Base interactions energy: -1598.599 where: short stacking energy: -630.263 Base-Backbone interact. energy: 6.431 local terms energy: -609.651029 where: bonds (distance) C4'-P energy: -112.629 bonds (distance) P-C4' energy: -111.639 flat angles C4'-P-C4' energy: -130.053 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -185.047 Dist. restrs. and SS energy: 4.776 (S_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: 113 Temperature: 1.300000 Total energy: -1962.122449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.122449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.965083 (E_RNA) where: Base-Base interactions energy: -1421.039 where: short stacking energy: -580.318 Base-Backbone interact. energy: -1.123 local terms energy: -554.802272 where: bonds (distance) C4'-P energy: -93.664 bonds (distance) P-C4' energy: -117.424 flat angles C4'-P-C4' energy: -117.181 flat angles P-C4'-P energy: -73.605 tors. eta vs tors. theta energy: -152.929 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1964.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.677590 (E_RNA) where: Base-Base interactions energy: -1416.215 where: short stacking energy: -560.457 Base-Backbone interact. energy: 2.261 local terms energy: -565.723216 where: bonds (distance) C4'-P energy: -100.202 bonds (distance) P-C4' energy: -112.589 flat angles C4'-P-C4' energy: -114.144 flat angles P-C4'-P energy: -73.436 tors. eta vs tors. theta energy: -165.352 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2537.706787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.706787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.284848 (E_RNA) where: Base-Base interactions energy: -1818.120 where: short stacking energy: -755.358 Base-Backbone interact. energy: -1.218 local terms energy: -720.946856 where: bonds (distance) C4'-P energy: -124.076 bonds (distance) P-C4' energy: -130.443 flat angles C4'-P-C4' energy: -142.779 flat angles P-C4'-P energy: -117.958 tors. eta vs tors. theta energy: -205.692 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: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2511.695923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.695923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.078134 (E_RNA) where: Base-Base interactions energy: -1779.179 where: short stacking energy: -745.069 Base-Backbone interact. energy: -1.171 local terms energy: -733.728317 where: bonds (distance) C4'-P energy: -124.430 bonds (distance) P-C4' energy: -135.505 flat angles C4'-P-C4' energy: -148.468 flat angles P-C4'-P energy: -104.193 tors. eta vs tors. theta energy: -221.132 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2453.713746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.713746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.611015 (E_RNA) where: Base-Base interactions energy: -1738.090 where: short stacking energy: -733.669 Base-Backbone interact. energy: -1.855 local terms energy: -716.666485 where: bonds (distance) C4'-P energy: -121.661 bonds (distance) P-C4' energy: -130.082 flat angles C4'-P-C4' energy: -146.481 flat angles P-C4'-P energy: -100.891 tors. eta vs tors. theta energy: -217.551 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2377.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.498781 (E_RNA) where: Base-Base interactions energy: -1693.000 where: short stacking energy: -690.641 Base-Backbone interact. energy: -1.565 local terms energy: -684.934202 where: bonds (distance) C4'-P energy: -112.207 bonds (distance) P-C4' energy: -131.149 flat angles C4'-P-C4' energy: -136.463 flat angles P-C4'-P energy: -92.257 tors. eta vs tors. theta energy: -212.858 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2359.463975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.463975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.337691 (E_RNA) where: Base-Base interactions energy: -1695.197 where: short stacking energy: -710.116 Base-Backbone interact. energy: -0.542 local terms energy: -667.598747 where: bonds (distance) C4'-P energy: -119.394 bonds (distance) P-C4' energy: -104.476 flat angles C4'-P-C4' energy: -144.926 flat angles P-C4'-P energy: -90.863 tors. eta vs tors. theta energy: -207.940 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2291.303896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.303896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.034388 (E_RNA) where: Base-Base interactions energy: -1649.660 where: short stacking energy: -686.913 Base-Backbone interact. energy: -2.269 local terms energy: -643.105019 where: bonds (distance) C4'-P energy: -112.449 bonds (distance) P-C4' energy: -120.441 flat angles C4'-P-C4' energy: -139.207 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -201.390 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2249.216136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.216136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.520365 (E_RNA) where: Base-Base interactions energy: -1632.931 where: short stacking energy: -663.922 Base-Backbone interact. energy: -1.944 local terms energy: -621.645350 where: bonds (distance) C4'-P energy: -91.993 bonds (distance) P-C4' energy: -116.653 flat angles C4'-P-C4' energy: -132.153 flat angles P-C4'-P energy: -84.183 tors. eta vs tors. theta energy: -196.663 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2196.041751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.041751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.060612 (E_RNA) where: Base-Base interactions energy: -1576.706 where: short stacking energy: -624.155 Base-Backbone interact. energy: -0.846 local terms energy: -630.508693 where: bonds (distance) C4'-P energy: -115.018 bonds (distance) P-C4' energy: -113.968 flat angles C4'-P-C4' energy: -136.655 flat angles P-C4'-P energy: -77.174 tors. eta vs tors. theta energy: -187.694 Dist. restrs. and SS energy: 12.019 (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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1996.044347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.044347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.504220 (E_RNA) where: Base-Base interactions energy: -1429.667 where: short stacking energy: -594.626 Base-Backbone interact. energy: 1.280 local terms energy: -582.117237 where: bonds (distance) C4'-P energy: -108.380 bonds (distance) P-C4' energy: -93.670 flat angles C4'-P-C4' energy: -129.867 flat angles P-C4'-P energy: -84.399 tors. eta vs tors. theta energy: -165.802 Dist. restrs. and SS energy: 14.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -2009.886316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.886316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.637201 (E_RNA) where: Base-Base interactions energy: -1437.292 where: short stacking energy: -573.544 Base-Backbone interact. energy: -0.342 local terms energy: -580.003584 where: bonds (distance) C4'-P energy: -110.207 bonds (distance) P-C4' energy: -103.262 flat angles C4'-P-C4' energy: -110.109 flat angles P-C4'-P energy: -78.533 tors. eta vs tors. theta energy: -177.894 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2560.260153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.260153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.047424 (E_RNA) where: Base-Base interactions energy: -1828.822 where: short stacking energy: -760.833 Base-Backbone interact. energy: -0.748 local terms energy: -734.478147 where: bonds (distance) C4'-P energy: -126.514 bonds (distance) P-C4' energy: -126.527 flat angles C4'-P-C4' energy: -150.215 flat angles P-C4'-P energy: -111.968 tors. eta vs tors. theta energy: -219.254 Dist. restrs. and SS energy: 3.787 (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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2510.157066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.157066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.259548 (E_RNA) where: Base-Base interactions energy: -1784.421 where: short stacking energy: -742.121 Base-Backbone interact. energy: -1.251 local terms energy: -727.587184 where: bonds (distance) C4'-P energy: -129.256 bonds (distance) P-C4' energy: -130.021 flat angles C4'-P-C4' energy: -149.050 flat angles P-C4'-P energy: -107.325 tors. eta vs tors. theta energy: -211.934 Dist. restrs. and SS energy: 3.102 (S_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: 115 Temperature: 1.000000 Total energy: -2456.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.261514 (E_RNA) where: Base-Base interactions energy: -1725.048 where: short stacking energy: -723.397 Base-Backbone interact. energy: 1.574 local terms energy: -735.788240 where: bonds (distance) C4'-P energy: -125.983 bonds (distance) P-C4' energy: -133.863 flat angles C4'-P-C4' energy: -154.851 flat angles P-C4'-P energy: -109.188 tors. eta vs tors. theta energy: -211.902 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2386.136561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.136561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.461731 (E_RNA) where: Base-Base interactions energy: -1696.369 where: short stacking energy: -707.367 Base-Backbone interact. energy: -1.397 local terms energy: -689.695584 where: bonds (distance) C4'-P energy: -117.854 bonds (distance) P-C4' energy: -123.620 flat angles C4'-P-C4' energy: -151.119 flat angles P-C4'-P energy: -99.492 tors. eta vs tors. theta energy: -197.609 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2333.123603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.123603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.094309 (E_RNA) where: Base-Base interactions energy: -1686.739 where: short stacking energy: -681.689 Base-Backbone interact. energy: -1.826 local terms energy: -647.529411 where: bonds (distance) C4'-P energy: -107.826 bonds (distance) P-C4' energy: -117.089 flat angles C4'-P-C4' energy: -148.268 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -186.437 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2275.373866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.373866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.194288 (E_RNA) where: Base-Base interactions energy: -1664.248 where: short stacking energy: -678.047 Base-Backbone interact. energy: -2.622 local terms energy: -614.324099 where: bonds (distance) C4'-P energy: -107.589 bonds (distance) P-C4' energy: -93.354 flat angles C4'-P-C4' energy: -133.355 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -193.251 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2213.814068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.814068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.715647 (E_RNA) where: Base-Base interactions energy: -1577.671 where: short stacking energy: -643.882 Base-Backbone interact. energy: -4.788 local terms energy: -637.256595 where: bonds (distance) C4'-P energy: -100.680 bonds (distance) P-C4' energy: -127.179 flat angles C4'-P-C4' energy: -121.922 flat angles P-C4'-P energy: -90.200 tors. eta vs tors. theta energy: -197.276 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2187.853292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.853292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.936430 (E_RNA) where: Base-Base interactions energy: -1571.743 where: short stacking energy: -637.749 Base-Backbone interact. energy: -1.537 local terms energy: -618.655905 where: bonds (distance) C4'-P energy: -100.903 bonds (distance) P-C4' energy: -110.271 flat angles C4'-P-C4' energy: -136.507 flat angles P-C4'-P energy: -84.927 tors. eta vs tors. theta energy: -186.048 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1967.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.081148 (E_RNA) where: Base-Base interactions energy: -1414.477 where: short stacking energy: -583.725 Base-Backbone interact. energy: -0.731 local terms energy: -577.873838 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -114.152 flat angles C4'-P-C4' energy: -127.543 flat angles P-C4'-P energy: -65.695 tors. eta vs tors. theta energy: -167.497 Dist. restrs. and SS energy: 25.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -2014.964581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.964581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.206793 (E_RNA) where: Base-Base interactions energy: -1461.711 where: short stacking energy: -587.366 Base-Backbone interact. energy: 4.563 local terms energy: -575.059415 where: bonds (distance) C4'-P energy: -110.214 bonds (distance) P-C4' energy: -97.114 flat angles C4'-P-C4' energy: -111.955 flat angles P-C4'-P energy: -76.518 tors. eta vs tors. theta energy: -179.258 Dist. restrs. and SS energy: 17.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2567.752328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.752328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.251761 (E_RNA) where: Base-Base interactions energy: -1824.478 where: short stacking energy: -753.135 Base-Backbone interact. energy: -3.544 local terms energy: -743.230519 where: bonds (distance) C4'-P energy: -120.587 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -157.259 flat angles P-C4'-P energy: -110.366 tors. eta vs tors. theta energy: -225.499 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2474.346638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.346638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.768382 (E_RNA) where: Base-Base interactions energy: -1774.152 where: short stacking energy: -734.762 Base-Backbone interact. energy: -1.074 local terms energy: -702.542309 where: bonds (distance) C4'-P energy: -113.607 bonds (distance) P-C4' energy: -130.877 flat angles C4'-P-C4' energy: -145.930 flat angles P-C4'-P energy: -97.591 tors. eta vs tors. theta energy: -214.537 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2467.214818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.214818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.880187 (E_RNA) where: Base-Base interactions energy: -1758.706 where: short stacking energy: -738.526 Base-Backbone interact. energy: -1.888 local terms energy: -710.286373 where: bonds (distance) C4'-P energy: -127.660 bonds (distance) P-C4' energy: -126.532 flat angles C4'-P-C4' energy: -144.504 flat angles P-C4'-P energy: -100.891 tors. eta vs tors. theta energy: -210.698 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2398.450360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.450360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.107529 (E_RNA) where: Base-Base interactions energy: -1734.268 where: short stacking energy: -706.525 Base-Backbone interact. energy: -0.418 local terms energy: -669.421102 where: bonds (distance) C4'-P energy: -111.223 bonds (distance) P-C4' energy: -121.518 flat angles C4'-P-C4' energy: -142.973 flat angles P-C4'-P energy: -90.455 tors. eta vs tors. theta energy: -203.252 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2377.301112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.301112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.981466 (E_RNA) where: Base-Base interactions energy: -1697.879 where: short stacking energy: -694.009 Base-Backbone interact. energy: -4.083 local terms energy: -679.018807 where: bonds (distance) C4'-P energy: -119.223 bonds (distance) P-C4' energy: -118.673 flat angles C4'-P-C4' energy: -146.975 flat angles P-C4'-P energy: -96.085 tors. eta vs tors. theta energy: -198.063 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: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2282.598323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.598323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.413602 (E_RNA) where: Base-Base interactions energy: -1606.620 where: short stacking energy: -647.535 Base-Backbone interact. energy: -4.581 local terms energy: -677.212708 where: bonds (distance) C4'-P energy: -126.245 bonds (distance) P-C4' energy: -123.363 flat angles C4'-P-C4' energy: -147.297 flat angles P-C4'-P energy: -92.193 tors. eta vs tors. theta energy: -188.114 Dist. restrs. and SS energy: 5.815 (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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2227.776291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.776291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.192261 (E_RNA) where: Base-Base interactions energy: -1588.221 where: short stacking energy: -661.718 Base-Backbone interact. energy: 5.419 local terms energy: -651.390190 where: bonds (distance) C4'-P energy: -109.254 bonds (distance) P-C4' energy: -108.458 flat angles C4'-P-C4' energy: -135.334 flat angles P-C4'-P energy: -99.961 tors. eta vs tors. theta energy: -198.384 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2164.241679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.241679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.416197 (E_RNA) where: Base-Base interactions energy: -1545.180 where: short stacking energy: -635.440 Base-Backbone interact. energy: -1.271 local terms energy: -623.965113 where: bonds (distance) C4'-P energy: -115.713 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -127.632 flat angles P-C4'-P energy: -96.312 tors. eta vs tors. theta energy: -192.880 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2014.413083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.917972 (E_RNA) where: Base-Base interactions energy: -1475.503 where: short stacking energy: -584.197 Base-Backbone interact. energy: -0.764 local terms energy: -561.650678 where: bonds (distance) C4'-P energy: -89.672 bonds (distance) P-C4' energy: -111.963 flat angles C4'-P-C4' energy: -120.379 flat angles P-C4'-P energy: -76.046 tors. eta vs tors. theta energy: -163.590 Dist. restrs. and SS energy: 23.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1912.679153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.679153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.605068 (E_RNA) where: Base-Base interactions energy: -1383.816 where: short stacking energy: -573.631 Base-Backbone interact. energy: -4.442 local terms energy: -547.346976 where: bonds (distance) C4'-P energy: -89.956 bonds (distance) P-C4' energy: -104.111 flat angles C4'-P-C4' energy: -134.548 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -165.366 Dist. restrs. and SS energy: 22.926 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2547.885110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.885110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.139105 (E_RNA) where: Base-Base interactions energy: -1821.502 where: short stacking energy: -769.519 Base-Backbone interact. energy: -1.927 local terms energy: -727.709830 where: bonds (distance) C4'-P energy: -121.629 bonds (distance) P-C4' energy: -124.953 flat angles C4'-P-C4' energy: -156.813 flat angles P-C4'-P energy: -105.695 tors. eta vs tors. theta energy: -218.621 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2518.505338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.505338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.981337 (E_RNA) where: Base-Base interactions energy: -1786.973 where: short stacking energy: -747.207 Base-Backbone interact. energy: 4.259 local terms energy: -741.267889 where: bonds (distance) C4'-P energy: -129.214 bonds (distance) P-C4' energy: -126.424 flat angles C4'-P-C4' energy: -166.195 flat angles P-C4'-P energy: -102.999 tors. eta vs tors. theta energy: -216.436 Dist. restrs. and SS energy: 5.476 (S_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: 117 Temperature: 1.000000 Total energy: -2471.784044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.784044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.465110 (E_RNA) where: Base-Base interactions energy: -1775.718 where: short stacking energy: -742.845 Base-Backbone interact. energy: -0.161 local terms energy: -701.586191 where: bonds (distance) C4'-P energy: -106.374 bonds (distance) P-C4' energy: -118.683 flat angles C4'-P-C4' energy: -147.563 flat angles P-C4'-P energy: -111.747 tors. eta vs tors. theta energy: -217.218 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2384.710015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.710015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.112118 (E_RNA) where: Base-Base interactions energy: -1720.655 where: short stacking energy: -695.018 Base-Backbone interact. energy: 2.701 local terms energy: -670.157226 where: bonds (distance) C4'-P energy: -116.083 bonds (distance) P-C4' energy: -127.972 flat angles C4'-P-C4' energy: -137.124 flat angles P-C4'-P energy: -82.119 tors. eta vs tors. theta energy: -206.860 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2323.384692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.384692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.668438 (E_RNA) where: Base-Base interactions energy: -1663.952 where: short stacking energy: -665.318 Base-Backbone interact. energy: 1.069 local terms energy: -662.785847 where: bonds (distance) C4'-P energy: -112.032 bonds (distance) P-C4' energy: -127.745 flat angles C4'-P-C4' energy: -137.239 flat angles P-C4'-P energy: -89.290 tors. eta vs tors. theta energy: -196.480 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2266.565179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.565179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.425143 (E_RNA) where: Base-Base interactions energy: -1653.929 where: short stacking energy: -680.116 Base-Backbone interact. energy: -2.990 local terms energy: -616.506005 where: bonds (distance) C4'-P energy: -111.717 bonds (distance) P-C4' energy: -101.670 flat angles C4'-P-C4' energy: -126.404 flat angles P-C4'-P energy: -79.565 tors. eta vs tors. theta energy: -197.150 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2204.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.766809 (E_RNA) where: Base-Base interactions energy: -1591.870 where: short stacking energy: -655.079 Base-Backbone interact. energy: 1.336 local terms energy: -618.232805 where: bonds (distance) C4'-P energy: -99.079 bonds (distance) P-C4' energy: -102.978 flat angles C4'-P-C4' energy: -133.750 flat angles P-C4'-P energy: -92.059 tors. eta vs tors. theta energy: -190.367 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2150.924596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.924596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.164327 (E_RNA) where: Base-Base interactions energy: -1556.213 where: short stacking energy: -630.163 Base-Backbone interact. energy: -2.406 local terms energy: -596.545002 where: bonds (distance) C4'-P energy: -101.308 bonds (distance) P-C4' energy: -117.690 flat angles C4'-P-C4' energy: -123.223 flat angles P-C4'-P energy: -73.618 tors. eta vs tors. theta energy: -180.706 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2044.580969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.580969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.452295 (E_RNA) where: Base-Base interactions energy: -1501.615 where: short stacking energy: -586.739 Base-Backbone interact. energy: 3.746 local terms energy: -552.582414 where: bonds (distance) C4'-P energy: -96.687 bonds (distance) P-C4' energy: -115.914 flat angles C4'-P-C4' energy: -94.846 flat angles P-C4'-P energy: -73.700 tors. eta vs tors. theta energy: -171.436 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1922.499482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.499482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.546511 (E_RNA) where: Base-Base interactions energy: -1401.799 where: short stacking energy: -559.159 Base-Backbone interact. energy: 0.556 local terms energy: -542.303200 where: bonds (distance) C4'-P energy: -94.130 bonds (distance) P-C4' energy: -96.865 flat angles C4'-P-C4' energy: -122.030 flat angles P-C4'-P energy: -74.262 tors. eta vs tors. theta energy: -155.016 Dist. restrs. and SS energy: 21.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2546.329942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.329942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.113483 (E_RNA) where: Base-Base interactions energy: -1792.509 where: short stacking energy: -751.250 Base-Backbone interact. energy: -2.198 local terms energy: -754.406192 where: bonds (distance) C4'-P energy: -136.478 bonds (distance) P-C4' energy: -135.820 flat angles C4'-P-C4' energy: -158.923 flat angles P-C4'-P energy: -109.980 tors. eta vs tors. theta energy: -213.205 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2502.219239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.219239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.629581 (E_RNA) where: Base-Base interactions energy: -1781.238 where: short stacking energy: -722.489 Base-Backbone interact. energy: -5.255 local terms energy: -719.136091 where: bonds (distance) C4'-P energy: -140.044 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -96.204 tors. eta vs tors. theta energy: -209.912 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2499.918411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.918411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.006001 (E_RNA) where: Base-Base interactions energy: -1788.334 where: short stacking energy: -743.132 Base-Backbone interact. energy: -1.395 local terms energy: -713.276226 where: bonds (distance) C4'-P energy: -119.199 bonds (distance) P-C4' energy: -130.688 flat angles C4'-P-C4' energy: -151.857 flat angles P-C4'-P energy: -99.591 tors. eta vs tors. theta energy: -211.942 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2411.258428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.607510 (E_RNA) where: Base-Base interactions energy: -1719.846 where: short stacking energy: -707.955 Base-Backbone interact. energy: 0.913 local terms energy: -700.674541 where: bonds (distance) C4'-P energy: -110.035 bonds (distance) P-C4' energy: -127.341 flat angles C4'-P-C4' energy: -150.897 flat angles P-C4'-P energy: -94.686 tors. eta vs tors. theta energy: -217.716 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2332.440991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.440991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.126438 (E_RNA) where: Base-Base interactions energy: -1684.427 where: short stacking energy: -701.887 Base-Backbone interact. energy: -1.795 local terms energy: -649.903663 where: bonds (distance) C4'-P energy: -102.245 bonds (distance) P-C4' energy: -119.919 flat angles C4'-P-C4' energy: -135.160 flat angles P-C4'-P energy: -95.774 tors. eta vs tors. theta energy: -196.806 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2249.089566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.089566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.240192 (E_RNA) where: Base-Base interactions energy: -1596.020 where: short stacking energy: -643.074 Base-Backbone interact. energy: -4.243 local terms energy: -653.976832 where: bonds (distance) C4'-P energy: -124.183 bonds (distance) P-C4' energy: -112.166 flat angles C4'-P-C4' energy: -132.473 flat angles P-C4'-P energy: -90.192 tors. eta vs tors. theta energy: -194.962 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2228.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.550298 (E_RNA) where: Base-Base interactions energy: -1617.940 where: short stacking energy: -650.343 Base-Backbone interact. energy: 2.369 local terms energy: -615.978860 where: bonds (distance) C4'-P energy: -98.933 bonds (distance) P-C4' energy: -125.704 flat angles C4'-P-C4' energy: -122.617 flat angles P-C4'-P energy: -78.362 tors. eta vs tors. theta energy: -190.363 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2159.980239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.980239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.358606 (E_RNA) where: Base-Base interactions energy: -1575.709 where: short stacking energy: -655.533 Base-Backbone interact. energy: -2.235 local terms energy: -588.415082 where: bonds (distance) C4'-P energy: -106.937 bonds (distance) P-C4' energy: -92.484 flat angles C4'-P-C4' energy: -117.042 flat angles P-C4'-P energy: -74.637 tors. eta vs tors. theta energy: -197.316 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2077.568126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.568126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.219396 (E_RNA) where: Base-Base interactions energy: -1480.336 where: short stacking energy: -601.902 Base-Backbone interact. energy: 0.080 local terms energy: -603.963354 where: bonds (distance) C4'-P energy: -109.826 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -117.296 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -177.062 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1888.935112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.935112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.650504 (E_RNA) where: Base-Base interactions energy: -1369.154 where: short stacking energy: -560.578 Base-Backbone interact. energy: -2.292 local terms energy: -531.204014 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -102.166 flat angles C4'-P-C4' energy: -122.153 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -153.274 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2552.614958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.614958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.177815 (E_RNA) where: Base-Base interactions energy: -1817.875 where: short stacking energy: -748.305 Base-Backbone interact. energy: -0.200 local terms energy: -736.102285 where: bonds (distance) C4'-P energy: -128.593 bonds (distance) P-C4' energy: -133.122 flat angles C4'-P-C4' energy: -151.966 flat angles P-C4'-P energy: -98.530 tors. eta vs tors. theta energy: -223.891 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2524.968140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.968140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.204586 (E_RNA) where: Base-Base interactions energy: -1817.399 where: short stacking energy: -752.732 Base-Backbone interact. energy: -2.760 local terms energy: -707.045342 where: bonds (distance) C4'-P energy: -120.255 bonds (distance) P-C4' energy: -127.328 flat angles C4'-P-C4' energy: -147.301 flat angles P-C4'-P energy: -99.616 tors. eta vs tors. theta energy: -212.547 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2450.766674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.766674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.809825 (E_RNA) where: Base-Base interactions energy: -1777.762 where: short stacking energy: -735.028 Base-Backbone interact. energy: -2.481 local terms energy: -674.567190 where: bonds (distance) C4'-P energy: -107.307 bonds (distance) P-C4' energy: -127.959 flat angles C4'-P-C4' energy: -148.168 flat angles P-C4'-P energy: -87.995 tors. eta vs tors. theta energy: -203.138 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2384.374067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.374067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.207959 (E_RNA) where: Base-Base interactions energy: -1707.628 where: short stacking energy: -693.053 Base-Backbone interact. energy: 0.277 local terms energy: -681.857850 where: bonds (distance) C4'-P energy: -110.035 bonds (distance) P-C4' energy: -129.755 flat angles C4'-P-C4' energy: -133.108 flat angles P-C4'-P energy: -104.654 tors. eta vs tors. theta energy: -204.307 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2370.460091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.460091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.559983 (E_RNA) where: Base-Base interactions energy: -1709.932 where: short stacking energy: -715.179 Base-Backbone interact. energy: -3.058 local terms energy: -659.570206 where: bonds (distance) C4'-P energy: -120.295 bonds (distance) P-C4' energy: -108.418 flat angles C4'-P-C4' energy: -131.831 flat angles P-C4'-P energy: -100.712 tors. eta vs tors. theta energy: -198.315 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2283.726980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.726980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.468258 (E_RNA) where: Base-Base interactions energy: -1679.387 where: short stacking energy: -691.920 Base-Backbone interact. energy: -1.944 local terms energy: -608.137699 where: bonds (distance) C4'-P energy: -86.764 bonds (distance) P-C4' energy: -96.203 flat angles C4'-P-C4' energy: -138.279 flat angles P-C4'-P energy: -88.485 tors. eta vs tors. theta energy: -198.406 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2210.337788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.337788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.455556 (E_RNA) where: Base-Base interactions energy: -1607.052 where: short stacking energy: -634.494 Base-Backbone interact. energy: -3.227 local terms energy: -605.176050 where: bonds (distance) C4'-P energy: -93.011 bonds (distance) P-C4' energy: -121.941 flat angles C4'-P-C4' energy: -127.769 flat angles P-C4'-P energy: -76.021 tors. eta vs tors. theta energy: -186.434 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2199.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.249031 (E_RNA) where: Base-Base interactions energy: -1572.586 where: short stacking energy: -646.588 Base-Backbone interact. energy: 0.625 local terms energy: -634.287810 where: bonds (distance) C4'-P energy: -113.321 bonds (distance) P-C4' energy: -117.954 flat angles C4'-P-C4' energy: -133.936 flat angles P-C4'-P energy: -90.011 tors. eta vs tors. theta energy: -179.066 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -2071.652601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.652601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.292270 (E_RNA) where: Base-Base interactions energy: -1493.208 where: short stacking energy: -609.994 Base-Backbone interact. energy: -1.845 local terms energy: -581.238991 where: bonds (distance) C4'-P energy: -93.386 bonds (distance) P-C4' energy: -108.933 flat angles C4'-P-C4' energy: -136.311 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -165.618 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1930.070084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.070084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.168452 (E_RNA) where: Base-Base interactions energy: -1392.797 where: short stacking energy: -595.937 Base-Backbone interact. energy: -0.665 local terms energy: -556.706605 where: bonds (distance) C4'-P energy: -102.339 bonds (distance) P-C4' energy: -107.480 flat angles C4'-P-C4' energy: -110.491 flat angles P-C4'-P energy: -72.103 tors. eta vs tors. theta energy: -164.293 Dist. restrs. and SS energy: 20.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2562.086625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.086625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.354471 (E_RNA) where: Base-Base interactions energy: -1828.608 where: short stacking energy: -767.245 Base-Backbone interact. energy: -1.226 local terms energy: -734.520642 where: bonds (distance) C4'-P energy: -127.133 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -162.393 flat angles P-C4'-P energy: -107.635 tors. eta vs tors. theta energy: -219.865 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2512.315414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.315414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.476155 (E_RNA) where: Base-Base interactions energy: -1790.910 where: short stacking energy: -754.444 Base-Backbone interact. energy: -1.886 local terms energy: -722.679885 where: bonds (distance) C4'-P energy: -123.636 bonds (distance) P-C4' energy: -136.028 flat angles C4'-P-C4' energy: -146.541 flat angles P-C4'-P energy: -103.684 tors. eta vs tors. theta energy: -212.790 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2483.547985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.547985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.092476 (E_RNA) where: Base-Base interactions energy: -1815.592 where: short stacking energy: -731.858 Base-Backbone interact. energy: -2.866 local terms energy: -671.634316 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -119.484 flat angles C4'-P-C4' energy: -143.214 flat angles P-C4'-P energy: -77.197 tors. eta vs tors. theta energy: -209.942 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2399.941354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.941354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.111382 (E_RNA) where: Base-Base interactions energy: -1731.382 where: short stacking energy: -729.081 Base-Backbone interact. energy: -1.123 local terms energy: -670.606339 where: bonds (distance) C4'-P energy: -126.536 bonds (distance) P-C4' energy: -110.837 flat angles C4'-P-C4' energy: -129.794 flat angles P-C4'-P energy: -92.831 tors. eta vs tors. theta energy: -210.607 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2341.548646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.548646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.414800 (E_RNA) where: Base-Base interactions energy: -1680.588 where: short stacking energy: -713.350 Base-Backbone interact. energy: -1.880 local terms energy: -663.947031 where: bonds (distance) C4'-P energy: -121.680 bonds (distance) P-C4' energy: -110.301 flat angles C4'-P-C4' energy: -139.267 flat angles P-C4'-P energy: -90.472 tors. eta vs tors. theta energy: -202.228 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2294.077437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.077437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.433432 (E_RNA) where: Base-Base interactions energy: -1634.328 where: short stacking energy: -680.357 Base-Backbone interact. energy: -0.404 local terms energy: -666.701908 where: bonds (distance) C4'-P energy: -109.005 bonds (distance) P-C4' energy: -115.769 flat angles C4'-P-C4' energy: -138.016 flat angles P-C4'-P energy: -93.981 tors. eta vs tors. theta energy: -209.930 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2240.344747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.344747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.357102 (E_RNA) where: Base-Base interactions energy: -1620.745 where: short stacking energy: -650.162 Base-Backbone interact. energy: 1.749 local terms energy: -624.361038 where: bonds (distance) C4'-P energy: -93.079 bonds (distance) P-C4' energy: -120.097 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -84.063 tors. eta vs tors. theta energy: -199.274 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2168.828043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.828043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.608576 (E_RNA) where: Base-Base interactions energy: -1579.954 where: short stacking energy: -659.187 Base-Backbone interact. energy: -0.004 local terms energy: -591.650701 where: bonds (distance) C4'-P energy: -90.041 bonds (distance) P-C4' energy: -114.079 flat angles C4'-P-C4' energy: -132.180 flat angles P-C4'-P energy: -78.489 tors. eta vs tors. theta energy: -176.862 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2074.871276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.871276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.996912 (E_RNA) where: Base-Base interactions energy: -1526.851 where: short stacking energy: -626.574 Base-Backbone interact. energy: -2.142 local terms energy: -550.003926 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -97.690 flat angles C4'-P-C4' energy: -127.055 flat angles P-C4'-P energy: -76.564 tors. eta vs tors. theta energy: -166.588 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1899.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.823729 (E_RNA) where: Base-Base interactions energy: -1366.062 where: short stacking energy: -538.317 Base-Backbone interact. energy: -2.930 local terms energy: -547.831290 where: bonds (distance) C4'-P energy: -107.048 bonds (distance) P-C4' energy: -103.148 flat angles C4'-P-C4' energy: -117.166 flat angles P-C4'-P energy: -71.096 tors. eta vs tors. theta energy: -149.373 Dist. restrs. and SS energy: 16.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2556.251174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.251174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.818266 (E_RNA) where: Base-Base interactions energy: -1830.720 where: short stacking energy: -759.678 Base-Backbone interact. energy: -0.600 local terms energy: -726.498321 where: bonds (distance) C4'-P energy: -136.696 bonds (distance) P-C4' energy: -126.654 flat angles C4'-P-C4' energy: -156.479 flat angles P-C4'-P energy: -95.257 tors. eta vs tors. theta energy: -211.413 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2520.061734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.061734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.514167 (E_RNA) where: Base-Base interactions energy: -1818.313 where: short stacking energy: -719.870 Base-Backbone interact. energy: 5.852 local terms energy: -715.053130 where: bonds (distance) C4'-P energy: -117.136 bonds (distance) P-C4' energy: -135.759 flat angles C4'-P-C4' energy: -161.023 flat angles P-C4'-P energy: -92.778 tors. eta vs tors. theta energy: -208.357 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2450.495805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.495805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.910755 (E_RNA) where: Base-Base interactions energy: -1750.822 where: short stacking energy: -731.493 Base-Backbone interact. energy: -1.825 local terms energy: -701.263385 where: bonds (distance) C4'-P energy: -101.389 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -147.465 flat angles P-C4'-P energy: -99.480 tors. eta vs tors. theta energy: -212.220 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2412.079443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.079443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.887375 (E_RNA) where: Base-Base interactions energy: -1727.405 where: short stacking energy: -719.585 Base-Backbone interact. energy: -2.183 local terms energy: -684.298811 where: bonds (distance) C4'-P energy: -133.727 bonds (distance) P-C4' energy: -110.108 flat angles C4'-P-C4' energy: -140.317 flat angles P-C4'-P energy: -94.190 tors. eta vs tors. theta energy: -205.957 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2365.816848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.816848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.150636 (E_RNA) where: Base-Base interactions energy: -1678.865 where: short stacking energy: -719.507 Base-Backbone interact. energy: -4.841 local terms energy: -686.444516 where: bonds (distance) C4'-P energy: -129.749 bonds (distance) P-C4' energy: -121.787 flat angles C4'-P-C4' energy: -133.858 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -215.968 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2305.169844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.169844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.580961 (E_RNA) where: Base-Base interactions energy: -1680.802 where: short stacking energy: -673.531 Base-Backbone interact. energy: -1.953 local terms energy: -625.826277 where: bonds (distance) C4'-P energy: -98.713 bonds (distance) P-C4' energy: -113.403 flat angles C4'-P-C4' energy: -133.174 flat angles P-C4'-P energy: -86.402 tors. eta vs tors. theta energy: -194.134 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2256.918668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.918668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.052549 (E_RNA) where: Base-Base interactions energy: -1649.743 where: short stacking energy: -684.098 Base-Backbone interact. energy: -1.511 local terms energy: -607.798254 where: bonds (distance) C4'-P energy: -88.579 bonds (distance) P-C4' energy: -108.402 flat angles C4'-P-C4' energy: -117.888 flat angles P-C4'-P energy: -93.811 tors. eta vs tors. theta energy: -199.119 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2184.939185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.939185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.412182 (E_RNA) where: Base-Base interactions energy: -1585.003 where: short stacking energy: -637.088 Base-Backbone interact. energy: -3.389 local terms energy: -600.020230 where: bonds (distance) C4'-P energy: -92.830 bonds (distance) P-C4' energy: -94.256 flat angles C4'-P-C4' energy: -120.063 flat angles P-C4'-P energy: -103.673 tors. eta vs tors. theta energy: -189.199 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2071.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.640252 (E_RNA) where: Base-Base interactions energy: -1488.880 where: short stacking energy: -594.298 Base-Backbone interact. energy: 1.934 local terms energy: -591.693908 where: bonds (distance) C4'-P energy: -114.955 bonds (distance) P-C4' energy: -98.822 flat angles C4'-P-C4' energy: -129.995 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -166.009 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1912.682364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.682364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.524196 (E_RNA) where: Base-Base interactions energy: -1382.499 where: short stacking energy: -559.121 Base-Backbone interact. energy: -4.736 local terms energy: -542.289852 where: bonds (distance) C4'-P energy: -99.516 bonds (distance) P-C4' energy: -103.754 flat angles C4'-P-C4' energy: -120.616 flat angles P-C4'-P energy: -64.060 tors. eta vs tors. theta energy: -154.344 Dist. restrs. and SS energy: 16.842 (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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2521.382466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.382466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.665354 (E_RNA) where: Base-Base interactions energy: -1789.229 where: short stacking energy: -753.946 Base-Backbone interact. energy: -2.618 local terms energy: -730.818489 where: bonds (distance) C4'-P energy: -130.951 bonds (distance) P-C4' energy: -139.467 flat angles C4'-P-C4' energy: -152.513 flat angles P-C4'-P energy: -102.570 tors. eta vs tors. theta energy: -205.317 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2514.028410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.028410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.715002 (E_RNA) where: Base-Base interactions energy: -1811.970 where: short stacking energy: -756.418 Base-Backbone interact. energy: -1.131 local terms energy: -708.614507 where: bonds (distance) C4'-P energy: -125.332 bonds (distance) P-C4' energy: -126.624 flat angles C4'-P-C4' energy: -146.211 flat angles P-C4'-P energy: -90.898 tors. eta vs tors. theta energy: -219.549 Dist. restrs. and SS energy: 7.687 (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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2474.677273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.677273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.873128 (E_RNA) where: Base-Base interactions energy: -1769.220 where: short stacking energy: -726.500 Base-Backbone interact. energy: 1.331 local terms energy: -707.984688 where: bonds (distance) C4'-P energy: -127.770 bonds (distance) P-C4' energy: -119.130 flat angles C4'-P-C4' energy: -143.806 flat angles P-C4'-P energy: -110.442 tors. eta vs tors. theta energy: -206.837 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2403.217389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.217389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.933968 (E_RNA) where: Base-Base interactions energy: -1709.631 where: short stacking energy: -715.889 Base-Backbone interact. energy: -0.703 local terms energy: -694.600249 where: bonds (distance) C4'-P energy: -123.793 bonds (distance) P-C4' energy: -105.843 flat angles C4'-P-C4' energy: -147.632 flat angles P-C4'-P energy: -101.381 tors. eta vs tors. theta energy: -215.951 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2376.308014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.308014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.615298 (E_RNA) where: Base-Base interactions energy: -1704.838 where: short stacking energy: -721.488 Base-Backbone interact. energy: -1.976 local terms energy: -671.800959 where: bonds (distance) C4'-P energy: -129.728 bonds (distance) P-C4' energy: -102.886 flat angles C4'-P-C4' energy: -137.345 flat angles P-C4'-P energy: -89.095 tors. eta vs tors. theta energy: -212.747 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2296.419142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.419142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.730287 (E_RNA) where: Base-Base interactions energy: -1633.932 where: short stacking energy: -678.304 Base-Backbone interact. energy: -3.097 local terms energy: -662.701462 where: bonds (distance) C4'-P energy: -130.633 bonds (distance) P-C4' energy: -108.569 flat angles C4'-P-C4' energy: -140.189 flat angles P-C4'-P energy: -82.035 tors. eta vs tors. theta energy: -201.276 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2240.240384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.240384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.190053 (E_RNA) where: Base-Base interactions energy: -1620.898 where: short stacking energy: -670.342 Base-Backbone interact. energy: -2.108 local terms energy: -621.183622 where: bonds (distance) C4'-P energy: -104.155 bonds (distance) P-C4' energy: -119.371 flat angles C4'-P-C4' energy: -125.837 flat angles P-C4'-P energy: -75.435 tors. eta vs tors. theta energy: -196.385 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2152.974524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.974524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.178666 (E_RNA) where: Base-Base interactions energy: -1557.492 where: short stacking energy: -619.094 Base-Backbone interact. energy: -0.759 local terms energy: -602.927253 where: bonds (distance) C4'-P energy: -118.121 bonds (distance) P-C4' energy: -107.667 flat angles C4'-P-C4' energy: -136.358 flat angles P-C4'-P energy: -69.258 tors. eta vs tors. theta energy: -171.523 Dist. restrs. and SS energy: 8.204 (S_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: 122 Temperature: 1.300000 Total energy: -1944.278139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.278139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.295657 (E_RNA) where: Base-Base interactions energy: -1391.360 where: short stacking energy: -554.525 Base-Backbone interact. energy: 4.092 local terms energy: -568.027732 where: bonds (distance) C4'-P energy: -109.928 bonds (distance) P-C4' energy: -117.113 flat angles C4'-P-C4' energy: -109.612 flat angles P-C4'-P energy: -85.590 tors. eta vs tors. theta energy: -145.785 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -2035.439639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.439639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.985773 (E_RNA) where: Base-Base interactions energy: -1496.678 where: short stacking energy: -596.996 Base-Backbone interact. energy: 2.924 local terms energy: -548.231464 where: bonds (distance) C4'-P energy: -92.522 bonds (distance) P-C4' energy: -84.493 flat angles C4'-P-C4' energy: -119.491 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -165.964 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2528.914177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.914177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.576289 (E_RNA) where: Base-Base interactions energy: -1812.406 where: short stacking energy: -757.072 Base-Backbone interact. energy: -0.324 local terms energy: -717.846081 where: bonds (distance) C4'-P energy: -118.386 bonds (distance) P-C4' energy: -138.658 flat angles C4'-P-C4' energy: -147.518 flat angles P-C4'-P energy: -96.007 tors. eta vs tors. theta energy: -217.277 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2502.699963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.699963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.396539 (E_RNA) where: Base-Base interactions energy: -1795.660 where: short stacking energy: -719.346 Base-Backbone interact. energy: -4.201 local terms energy: -708.534998 where: bonds (distance) C4'-P energy: -118.950 bonds (distance) P-C4' energy: -123.540 flat angles C4'-P-C4' energy: -149.851 flat angles P-C4'-P energy: -101.253 tors. eta vs tors. theta energy: -214.940 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2482.139949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.139949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.647046 (E_RNA) where: Base-Base interactions energy: -1762.937 where: short stacking energy: -742.019 Base-Backbone interact. energy: -1.309 local terms energy: -721.400406 where: bonds (distance) C4'-P energy: -123.917 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -152.765 flat angles P-C4'-P energy: -103.056 tors. eta vs tors. theta energy: -215.531 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2437.065430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.065430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.765848 (E_RNA) where: Base-Base interactions energy: -1764.704 where: short stacking energy: -732.851 Base-Backbone interact. energy: -0.526 local terms energy: -674.535440 where: bonds (distance) C4'-P energy: -107.579 bonds (distance) P-C4' energy: -114.952 flat angles C4'-P-C4' energy: -145.424 flat angles P-C4'-P energy: -96.037 tors. eta vs tors. theta energy: -210.544 Dist. restrs. and SS energy: 2.700 (S_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: 123 Temperature: 1.100000 Total energy: -2355.145914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.145914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.210225 (E_RNA) where: Base-Base interactions energy: -1709.561 where: short stacking energy: -722.316 Base-Backbone interact. energy: -2.872 local terms energy: -644.777768 where: bonds (distance) C4'-P energy: -101.991 bonds (distance) P-C4' energy: -103.611 flat angles C4'-P-C4' energy: -138.271 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -207.554 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2262.122491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.122491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.771135 (E_RNA) where: Base-Base interactions energy: -1637.991 where: short stacking energy: -675.119 Base-Backbone interact. energy: 3.892 local terms energy: -630.672153 where: bonds (distance) C4'-P energy: -104.583 bonds (distance) P-C4' energy: -110.337 flat angles C4'-P-C4' energy: -143.480 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -193.633 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2252.603431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.603431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.476342 (E_RNA) where: Base-Base interactions energy: -1609.372 where: short stacking energy: -678.573 Base-Backbone interact. energy: 3.070 local terms energy: -649.174453 where: bonds (distance) C4'-P energy: -115.779 bonds (distance) P-C4' energy: -117.958 flat angles C4'-P-C4' energy: -140.273 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -199.609 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2204.342000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.342000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.298849 (E_RNA) where: Base-Base interactions energy: -1576.983 where: short stacking energy: -656.003 Base-Backbone interact. energy: -2.395 local terms energy: -628.921297 where: bonds (distance) C4'-P energy: -106.756 bonds (distance) P-C4' energy: -111.933 flat angles C4'-P-C4' energy: -150.961 flat angles P-C4'-P energy: -88.693 tors. eta vs tors. theta energy: -170.578 Dist. restrs. and SS energy: 3.957 (S_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: 123 Temperature: 1.300000 Total energy: -1973.406437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.406437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.228679 (E_RNA) where: Base-Base interactions energy: -1440.956 where: short stacking energy: -573.102 Base-Backbone interact. energy: 3.070 local terms energy: -551.342877 where: bonds (distance) C4'-P energy: -102.988 bonds (distance) P-C4' energy: -94.007 flat angles C4'-P-C4' energy: -125.100 flat angles P-C4'-P energy: -78.770 tors. eta vs tors. theta energy: -150.477 Dist. restrs. and SS energy: 15.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -2004.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.905794 (E_RNA) where: Base-Base interactions energy: -1468.867 where: short stacking energy: -589.842 Base-Backbone interact. energy: -0.829 local terms energy: -540.209692 where: bonds (distance) C4'-P energy: -102.302 bonds (distance) P-C4' energy: -103.944 flat angles C4'-P-C4' energy: -102.811 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -172.293 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2530.089644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.089644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.754935 (E_RNA) where: Base-Base interactions energy: -1802.780 where: short stacking energy: -748.359 Base-Backbone interact. energy: -0.723 local terms energy: -728.251480 where: bonds (distance) C4'-P energy: -140.282 bonds (distance) P-C4' energy: -128.004 flat angles C4'-P-C4' energy: -142.459 flat angles P-C4'-P energy: -105.841 tors. eta vs tors. theta energy: -211.666 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2542.284672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.284672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.824055 (E_RNA) where: Base-Base interactions energy: -1826.602 where: short stacking energy: -740.723 Base-Backbone interact. energy: -1.260 local terms energy: -719.962760 where: bonds (distance) C4'-P energy: -123.020 bonds (distance) P-C4' energy: -128.636 flat angles C4'-P-C4' energy: -159.942 flat angles P-C4'-P energy: -91.272 tors. eta vs tors. theta energy: -217.092 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2454.595873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.595873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.918730 (E_RNA) where: Base-Base interactions energy: -1739.484 where: short stacking energy: -733.893 Base-Backbone interact. energy: -2.536 local terms energy: -714.899324 where: bonds (distance) C4'-P energy: -122.548 bonds (distance) P-C4' energy: -138.966 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -92.132 tors. eta vs tors. theta energy: -210.372 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2402.690587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.690587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.158608 (E_RNA) where: Base-Base interactions energy: -1743.334 where: short stacking energy: -718.079 Base-Backbone interact. energy: -1.323 local terms energy: -662.501994 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -120.231 flat angles C4'-P-C4' energy: -129.241 flat angles P-C4'-P energy: -93.887 tors. eta vs tors. theta energy: -200.800 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2292.586028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.586028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.839706 (E_RNA) where: Base-Base interactions energy: -1642.562 where: short stacking energy: -691.041 Base-Backbone interact. energy: 2.217 local terms energy: -655.495584 where: bonds (distance) C4'-P energy: -105.591 bonds (distance) P-C4' energy: -125.013 flat angles C4'-P-C4' energy: -130.564 flat angles P-C4'-P energy: -96.918 tors. eta vs tors. theta energy: -197.409 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2289.974321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.974321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.500948 (E_RNA) where: Base-Base interactions energy: -1680.491 where: short stacking energy: -683.389 Base-Backbone interact. energy: -2.355 local terms energy: -609.654454 where: bonds (distance) C4'-P energy: -87.891 bonds (distance) P-C4' energy: -92.799 flat angles C4'-P-C4' energy: -135.927 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -201.053 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2290.944770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.944770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.871557 (E_RNA) where: Base-Base interactions energy: -1660.617 where: short stacking energy: -687.507 Base-Backbone interact. energy: -2.142 local terms energy: -634.113172 where: bonds (distance) C4'-P energy: -93.630 bonds (distance) P-C4' energy: -115.142 flat angles C4'-P-C4' energy: -129.032 flat angles P-C4'-P energy: -89.634 tors. eta vs tors. theta energy: -206.674 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2221.485941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.485941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.331267 (E_RNA) where: Base-Base interactions energy: -1606.504 where: short stacking energy: -667.642 Base-Backbone interact. energy: -1.076 local terms energy: -618.751423 where: bonds (distance) C4'-P energy: -116.737 bonds (distance) P-C4' energy: -88.765 flat angles C4'-P-C4' energy: -121.907 flat angles P-C4'-P energy: -97.079 tors. eta vs tors. theta energy: -194.263 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2024.411779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.411779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.164726 (E_RNA) where: Base-Base interactions energy: -1447.397 where: short stacking energy: -585.268 Base-Backbone interact. energy: -2.361 local terms energy: -585.407111 where: bonds (distance) C4'-P energy: -95.735 bonds (distance) P-C4' energy: -108.127 flat angles C4'-P-C4' energy: -128.835 flat angles P-C4'-P energy: -83.270 tors. eta vs tors. theta energy: -169.440 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: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1926.122352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.122352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.521176 (E_RNA) where: Base-Base interactions energy: -1391.862 where: short stacking energy: -546.825 Base-Backbone interact. energy: -0.349 local terms energy: -547.310651 where: bonds (distance) C4'-P energy: -97.131 bonds (distance) P-C4' energy: -103.753 flat angles C4'-P-C4' energy: -123.668 flat angles P-C4'-P energy: -67.116 tors. eta vs tors. theta energy: -155.641 Dist. restrs. and SS energy: 13.399 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2524.707116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.707116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.311440 (E_RNA) where: Base-Base interactions energy: -1820.172 where: short stacking energy: -750.064 Base-Backbone interact. energy: -1.282 local terms energy: -705.857236 where: bonds (distance) C4'-P energy: -104.396 bonds (distance) P-C4' energy: -132.758 flat angles C4'-P-C4' energy: -154.866 flat angles P-C4'-P energy: -103.808 tors. eta vs tors. theta energy: -210.029 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2516.833578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.833578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.026044 (E_RNA) where: Base-Base interactions energy: -1803.731 where: short stacking energy: -782.841 Base-Backbone interact. energy: -2.393 local terms energy: -711.901951 where: bonds (distance) C4'-P energy: -121.456 bonds (distance) P-C4' energy: -115.484 flat angles C4'-P-C4' energy: -158.165 flat angles P-C4'-P energy: -93.866 tors. eta vs tors. theta energy: -222.930 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2467.285275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.285275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.234354 (E_RNA) where: Base-Base interactions energy: -1758.088 where: short stacking energy: -740.293 Base-Backbone interact. energy: -4.654 local terms energy: -712.492369 where: bonds (distance) C4'-P energy: -116.843 bonds (distance) P-C4' energy: -123.715 flat angles C4'-P-C4' energy: -149.622 flat angles P-C4'-P energy: -104.209 tors. eta vs tors. theta energy: -218.104 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2360.134101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.134101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.649181 (E_RNA) where: Base-Base interactions energy: -1711.369 where: short stacking energy: -710.366 Base-Backbone interact. energy: -2.208 local terms energy: -648.072063 where: bonds (distance) C4'-P energy: -97.511 bonds (distance) P-C4' energy: -115.211 flat angles C4'-P-C4' energy: -144.424 flat angles P-C4'-P energy: -94.485 tors. eta vs tors. theta energy: -196.442 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2327.895484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.895484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.396522 (E_RNA) where: Base-Base interactions energy: -1650.581 where: short stacking energy: -678.134 Base-Backbone interact. energy: -0.564 local terms energy: -682.251505 where: bonds (distance) C4'-P energy: -115.664 bonds (distance) P-C4' energy: -126.580 flat angles C4'-P-C4' energy: -127.101 flat angles P-C4'-P energy: -102.730 tors. eta vs tors. theta energy: -210.176 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2299.295791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.295791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.763929 (E_RNA) where: Base-Base interactions energy: -1668.095 where: short stacking energy: -693.120 Base-Backbone interact. energy: -1.170 local terms energy: -634.499093 where: bonds (distance) C4'-P energy: -106.905 bonds (distance) P-C4' energy: -97.626 flat angles C4'-P-C4' energy: -133.467 flat angles P-C4'-P energy: -89.828 tors. eta vs tors. theta energy: -206.674 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2200.267689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.267689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.024056 (E_RNA) where: Base-Base interactions energy: -1568.208 where: short stacking energy: -646.683 Base-Backbone interact. energy: 1.911 local terms energy: -636.727146 where: bonds (distance) C4'-P energy: -112.772 bonds (distance) P-C4' energy: -113.619 flat angles C4'-P-C4' energy: -123.746 flat angles P-C4'-P energy: -85.170 tors. eta vs tors. theta energy: -201.419 Dist. restrs. and SS energy: 2.756 (S_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: 125 Temperature: 1.250000 Total energy: -2167.815381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.815381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.421505 (E_RNA) where: Base-Base interactions energy: -1584.086 where: short stacking energy: -645.374 Base-Backbone interact. energy: 0.322 local terms energy: -587.656582 where: bonds (distance) C4'-P energy: -84.117 bonds (distance) P-C4' energy: -112.166 flat angles C4'-P-C4' energy: -126.041 flat angles P-C4'-P energy: -81.179 tors. eta vs tors. theta energy: -184.154 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1993.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.034284 (E_RNA) where: Base-Base interactions energy: -1450.112 where: short stacking energy: -568.580 Base-Backbone interact. energy: 0.362 local terms energy: -556.284202 where: bonds (distance) C4'-P energy: -95.502 bonds (distance) P-C4' energy: -91.388 flat angles C4'-P-C4' energy: -122.466 flat angles P-C4'-P energy: -72.798 tors. eta vs tors. theta energy: -174.131 Dist. restrs. and SS energy: 12.103 (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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1940.088933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.088933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.982484 (E_RNA) where: Base-Base interactions energy: -1414.657 where: short stacking energy: -591.231 Base-Backbone interact. energy: 3.153 local terms energy: -544.478294 where: bonds (distance) C4'-P energy: -87.927 bonds (distance) P-C4' energy: -114.536 flat angles C4'-P-C4' energy: -123.429 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -166.961 Dist. restrs. and SS energy: 15.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2552.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.291614 (E_RNA) where: Base-Base interactions energy: -1822.990 where: short stacking energy: -767.816 Base-Backbone interact. energy: -1.002 local terms energy: -730.299592 where: bonds (distance) C4'-P energy: -115.731 bonds (distance) P-C4' energy: -130.839 flat angles C4'-P-C4' energy: -152.228 flat angles P-C4'-P energy: -103.491 tors. eta vs tors. theta energy: -228.011 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2506.149249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.149249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.495698 (E_RNA) where: Base-Base interactions energy: -1790.535 where: short stacking energy: -752.538 Base-Backbone interact. energy: -1.370 local terms energy: -715.591016 where: bonds (distance) C4'-P energy: -114.435 bonds (distance) P-C4' energy: -131.824 flat angles C4'-P-C4' energy: -148.464 flat angles P-C4'-P energy: -109.110 tors. eta vs tors. theta energy: -211.758 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2432.841303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.841303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.956721 (E_RNA) where: Base-Base interactions energy: -1732.992 where: short stacking energy: -719.069 Base-Backbone interact. energy: -1.156 local terms energy: -701.808117 where: bonds (distance) C4'-P energy: -108.606 bonds (distance) P-C4' energy: -131.854 flat angles C4'-P-C4' energy: -152.769 flat angles P-C4'-P energy: -102.038 tors. eta vs tors. theta energy: -206.541 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2450.914303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.914303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.955108 (E_RNA) where: Base-Base interactions energy: -1752.078 where: short stacking energy: -719.904 Base-Backbone interact. energy: 0.761 local terms energy: -709.638822 where: bonds (distance) C4'-P energy: -126.129 bonds (distance) P-C4' energy: -133.972 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -101.706 tors. eta vs tors. theta energy: -206.603 Dist. restrs. and SS energy: 10.041 (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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2369.883057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.883057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.862084 (E_RNA) where: Base-Base interactions energy: -1702.151 where: short stacking energy: -714.452 Base-Backbone interact. energy: -1.769 local terms energy: -669.941344 where: bonds (distance) C4'-P energy: -103.358 bonds (distance) P-C4' energy: -112.640 flat angles C4'-P-C4' energy: -133.752 flat angles P-C4'-P energy: -103.843 tors. eta vs tors. theta energy: -216.348 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2285.565044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.565044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.704871 (E_RNA) where: Base-Base interactions energy: -1637.231 where: short stacking energy: -665.401 Base-Backbone interact. energy: -4.281 local terms energy: -651.192913 where: bonds (distance) C4'-P energy: -113.844 bonds (distance) P-C4' energy: -123.585 flat angles C4'-P-C4' energy: -142.945 flat angles P-C4'-P energy: -80.855 tors. eta vs tors. theta energy: -189.964 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2194.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.805634 (E_RNA) where: Base-Base interactions energy: -1619.888 where: short stacking energy: -644.971 Base-Backbone interact. energy: 0.631 local terms energy: -585.548561 where: bonds (distance) C4'-P energy: -91.792 bonds (distance) P-C4' energy: -95.188 flat angles C4'-P-C4' energy: -128.168 flat angles P-C4'-P energy: -79.630 tors. eta vs tors. theta energy: -190.771 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2211.904529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.904529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.006562 (E_RNA) where: Base-Base interactions energy: -1609.460 where: short stacking energy: -663.384 Base-Backbone interact. energy: 0.503 local terms energy: -606.049358 where: bonds (distance) C4'-P energy: -95.127 bonds (distance) P-C4' energy: -106.076 flat angles C4'-P-C4' energy: -130.258 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -192.684 Dist. restrs. and SS energy: 3.102 (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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -2054.806043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.806043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.860398 (E_RNA) where: Base-Base interactions energy: -1480.266 where: short stacking energy: -606.086 Base-Backbone interact. energy: 4.513 local terms energy: -588.107663 where: bonds (distance) C4'-P energy: -105.345 bonds (distance) P-C4' energy: -106.482 flat angles C4'-P-C4' energy: -121.607 flat angles P-C4'-P energy: -78.655 tors. eta vs tors. theta energy: -176.020 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1952.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.547376 (E_RNA) where: Base-Base interactions energy: -1428.497 where: short stacking energy: -572.716 Base-Backbone interact. energy: 4.502 local terms energy: -550.552405 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -95.349 flat angles C4'-P-C4' energy: -118.659 flat angles P-C4'-P energy: -62.548 tors. eta vs tors. theta energy: -163.580 Dist. restrs. and SS energy: 22.192 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2568.150960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.150960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.265479 (E_RNA) where: Base-Base interactions energy: -1818.598 where: short stacking energy: -772.073 Base-Backbone interact. energy: -1.909 local terms energy: -749.758537 where: bonds (distance) C4'-P energy: -121.223 bonds (distance) P-C4' energy: -135.701 flat angles C4'-P-C4' energy: -154.078 flat angles P-C4'-P energy: -110.167 tors. eta vs tors. theta energy: -228.589 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: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2495.096179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.096179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.613397 (E_RNA) where: Base-Base interactions energy: -1780.280 where: short stacking energy: -744.456 Base-Backbone interact. energy: -1.344 local terms energy: -715.989708 where: bonds (distance) C4'-P energy: -120.221 bonds (distance) P-C4' energy: -118.638 flat angles C4'-P-C4' energy: -152.993 flat angles P-C4'-P energy: -108.857 tors. eta vs tors. theta energy: -215.280 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: 127 Temperature: 1.000000 Total energy: -2418.557731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.557731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.536255 (E_RNA) where: Base-Base interactions energy: -1709.639 where: short stacking energy: -715.660 Base-Backbone interact. energy: -2.532 local terms energy: -709.365057 where: bonds (distance) C4'-P energy: -127.272 bonds (distance) P-C4' energy: -124.744 flat angles C4'-P-C4' energy: -143.084 flat angles P-C4'-P energy: -102.790 tors. eta vs tors. theta energy: -211.475 Dist. restrs. and SS energy: 2.979 (S_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: 127 Temperature: 1.050000 Total energy: -2414.194778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.194778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.244989 (E_RNA) where: Base-Base interactions energy: -1744.035 where: short stacking energy: -706.936 Base-Backbone interact. energy: 1.275 local terms energy: -678.484266 where: bonds (distance) C4'-P energy: -119.895 bonds (distance) P-C4' energy: -101.854 flat angles C4'-P-C4' energy: -145.099 flat angles P-C4'-P energy: -96.096 tors. eta vs tors. theta energy: -215.541 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2332.287250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.287250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.046153 (E_RNA) where: Base-Base interactions energy: -1663.269 where: short stacking energy: -683.167 Base-Backbone interact. energy: -3.354 local terms energy: -670.423877 where: bonds (distance) C4'-P energy: -105.266 bonds (distance) P-C4' energy: -116.109 flat angles C4'-P-C4' energy: -149.171 flat angles P-C4'-P energy: -91.385 tors. eta vs tors. theta energy: -208.493 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2273.596318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.596318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.493337 (E_RNA) where: Base-Base interactions energy: -1640.230 where: short stacking energy: -667.330 Base-Backbone interact. energy: -2.103 local terms energy: -636.160246 where: bonds (distance) C4'-P energy: -110.604 bonds (distance) P-C4' energy: -122.714 flat angles C4'-P-C4' energy: -133.418 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -196.461 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2257.451326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.451326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.999364 (E_RNA) where: Base-Base interactions energy: -1630.963 where: short stacking energy: -677.153 Base-Backbone interact. energy: -3.122 local terms energy: -630.914083 where: bonds (distance) C4'-P energy: -102.791 bonds (distance) P-C4' energy: -102.991 flat angles C4'-P-C4' energy: -133.633 flat angles P-C4'-P energy: -89.216 tors. eta vs tors. theta energy: -202.284 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2222.137803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.137803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.376416 (E_RNA) where: Base-Base interactions energy: -1597.902 where: short stacking energy: -623.942 Base-Backbone interact. energy: -2.433 local terms energy: -626.041662 where: bonds (distance) C4'-P energy: -118.026 bonds (distance) P-C4' energy: -107.738 flat angles C4'-P-C4' energy: -132.338 flat angles P-C4'-P energy: -76.693 tors. eta vs tors. theta energy: -191.246 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2130.702211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.702211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.459014 (E_RNA) where: Base-Base interactions energy: -1509.678 where: short stacking energy: -586.071 Base-Backbone interact. energy: -4.993 local terms energy: -621.788142 where: bonds (distance) C4'-P energy: -114.181 bonds (distance) P-C4' energy: -109.554 flat angles C4'-P-C4' energy: -121.796 flat angles P-C4'-P energy: -98.960 tors. eta vs tors. theta energy: -177.297 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1945.677883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.677883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.975856 (E_RNA) where: Base-Base interactions energy: -1409.667 where: short stacking energy: -577.466 Base-Backbone interact. energy: 0.784 local terms energy: -549.093083 where: bonds (distance) C4'-P energy: -88.828 bonds (distance) P-C4' energy: -113.799 flat angles C4'-P-C4' energy: -118.627 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -163.149 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2570.451895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.451895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.955610 (E_RNA) where: Base-Base interactions energy: -1828.374 where: short stacking energy: -773.701 Base-Backbone interact. energy: -3.715 local terms energy: -739.867027 where: bonds (distance) C4'-P energy: -130.915 bonds (distance) P-C4' energy: -127.250 flat angles C4'-P-C4' energy: -156.080 flat angles P-C4'-P energy: -110.099 tors. eta vs tors. theta energy: -215.524 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2498.872488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.872488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.137629 (E_RNA) where: Base-Base interactions energy: -1802.819 where: short stacking energy: -764.598 Base-Backbone interact. energy: -0.613 local terms energy: -698.706111 where: bonds (distance) C4'-P energy: -117.291 bonds (distance) P-C4' energy: -116.745 flat angles C4'-P-C4' energy: -146.563 flat angles P-C4'-P energy: -97.144 tors. eta vs tors. theta energy: -220.963 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2473.285475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.285475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.757654 (E_RNA) where: Base-Base interactions energy: -1791.126 where: short stacking energy: -726.611 Base-Backbone interact. energy: -3.145 local terms energy: -687.486211 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -111.086 flat angles C4'-P-C4' energy: -147.209 flat angles P-C4'-P energy: -92.187 tors. eta vs tors. theta energy: -216.951 Dist. restrs. and SS energy: 8.472 (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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2387.870923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.310000 (E_RNA) where: Base-Base interactions energy: -1711.826 where: short stacking energy: -715.764 Base-Backbone interact. energy: -0.478 local terms energy: -678.006416 where: bonds (distance) C4'-P energy: -121.019 bonds (distance) P-C4' energy: -104.195 flat angles C4'-P-C4' energy: -145.112 flat angles P-C4'-P energy: -103.233 tors. eta vs tors. theta energy: -204.447 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2363.196321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.522311 (E_RNA) where: Base-Base interactions energy: -1700.344 where: short stacking energy: -703.820 Base-Backbone interact. energy: -1.842 local terms energy: -664.335798 where: bonds (distance) C4'-P energy: -102.210 bonds (distance) P-C4' energy: -115.844 flat angles C4'-P-C4' energy: -142.606 flat angles P-C4'-P energy: -92.490 tors. eta vs tors. theta energy: -211.186 Dist. restrs. and SS energy: 3.326 (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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2297.384071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.384071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.894720 (E_RNA) where: Base-Base interactions energy: -1686.435 where: short stacking energy: -683.451 Base-Backbone interact. energy: -1.219 local terms energy: -615.240630 where: bonds (distance) C4'-P energy: -101.675 bonds (distance) P-C4' energy: -83.763 flat angles C4'-P-C4' energy: -138.874 flat angles P-C4'-P energy: -97.026 tors. eta vs tors. theta energy: -193.904 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2234.764570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.764570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.272455 (E_RNA) where: Base-Base interactions energy: -1591.237 where: short stacking energy: -649.299 Base-Backbone interact. energy: -0.821 local terms energy: -648.214277 where: bonds (distance) C4'-P energy: -125.137 bonds (distance) P-C4' energy: -110.293 flat angles C4'-P-C4' energy: -140.186 flat angles P-C4'-P energy: -76.290 tors. eta vs tors. theta energy: -196.309 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2189.803125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.803125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.927066 (E_RNA) where: Base-Base interactions energy: -1596.467 where: short stacking energy: -630.517 Base-Backbone interact. energy: 7.004 local terms energy: -606.464153 where: bonds (distance) C4'-P energy: -114.741 bonds (distance) P-C4' energy: -96.953 flat angles C4'-P-C4' energy: -133.425 flat angles P-C4'-P energy: -68.413 tors. eta vs tors. theta energy: -192.932 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2114.790147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.790147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.615327 (E_RNA) where: Base-Base interactions energy: -1478.064 where: short stacking energy: -599.704 Base-Backbone interact. energy: -1.739 local terms energy: -640.812985 where: bonds (distance) C4'-P energy: -118.355 bonds (distance) P-C4' energy: -123.574 flat angles C4'-P-C4' energy: -142.678 flat angles P-C4'-P energy: -77.976 tors. eta vs tors. theta energy: -178.230 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -2014.753840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.753840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.563291 (E_RNA) where: Base-Base interactions energy: -1441.511 where: short stacking energy: -595.277 Base-Backbone interact. energy: -2.192 local terms energy: -579.860219 where: bonds (distance) C4'-P energy: -88.189 bonds (distance) P-C4' energy: -118.287 flat angles C4'-P-C4' energy: -139.362 flat angles P-C4'-P energy: -74.889 tors. eta vs tors. theta energy: -159.134 Dist. restrs. and SS energy: 8.809 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2586.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.569509 (E_RNA) where: Base-Base interactions energy: -1835.439 where: short stacking energy: -772.816 Base-Backbone interact. energy: -2.077 local terms energy: -751.053607 where: bonds (distance) C4'-P energy: -129.701 bonds (distance) P-C4' energy: -136.760 flat angles C4'-P-C4' energy: -153.164 flat angles P-C4'-P energy: -105.115 tors. eta vs tors. theta energy: -226.314 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2515.477295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.477295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.947040 (E_RNA) where: Base-Base interactions energy: -1777.742 where: short stacking energy: -733.699 Base-Backbone interact. energy: -3.085 local terms energy: -738.120070 where: bonds (distance) C4'-P energy: -128.187 bonds (distance) P-C4' energy: -140.236 flat angles C4'-P-C4' energy: -148.233 flat angles P-C4'-P energy: -106.862 tors. eta vs tors. theta energy: -214.602 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2468.197121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.197121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.721194 (E_RNA) where: Base-Base interactions energy: -1774.499 where: short stacking energy: -750.200 Base-Backbone interact. energy: -3.061 local terms energy: -699.161317 where: bonds (distance) C4'-P energy: -123.650 bonds (distance) P-C4' energy: -117.675 flat angles C4'-P-C4' energy: -142.106 flat angles P-C4'-P energy: -97.862 tors. eta vs tors. theta energy: -217.868 Dist. restrs. and SS energy: 8.524 (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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2391.914427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.914427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.424326 (E_RNA) where: Base-Base interactions energy: -1713.786 where: short stacking energy: -729.803 Base-Backbone interact. energy: -0.088 local terms energy: -682.550473 where: bonds (distance) C4'-P energy: -114.350 bonds (distance) P-C4' energy: -118.784 flat angles C4'-P-C4' energy: -143.568 flat angles P-C4'-P energy: -98.060 tors. eta vs tors. theta energy: -207.789 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2316.446838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.446838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.411716 (E_RNA) where: Base-Base interactions energy: -1641.531 where: short stacking energy: -694.360 Base-Backbone interact. energy: 0.446 local terms energy: -679.326235 where: bonds (distance) C4'-P energy: -119.956 bonds (distance) P-C4' energy: -126.917 flat angles C4'-P-C4' energy: -137.952 flat angles P-C4'-P energy: -85.682 tors. eta vs tors. theta energy: -208.819 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2279.699357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.699357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.285654 (E_RNA) where: Base-Base interactions energy: -1654.283 where: short stacking energy: -689.119 Base-Backbone interact. energy: 1.087 local terms energy: -630.089680 where: bonds (distance) C4'-P energy: -112.691 bonds (distance) P-C4' energy: -103.669 flat angles C4'-P-C4' energy: -134.800 flat angles P-C4'-P energy: -82.142 tors. eta vs tors. theta energy: -196.788 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2253.112598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.112598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.075438 (E_RNA) where: Base-Base interactions energy: -1641.971 where: short stacking energy: -668.769 Base-Backbone interact. energy: -3.100 local terms energy: -612.005331 where: bonds (distance) C4'-P energy: -95.474 bonds (distance) P-C4' energy: -110.626 flat angles C4'-P-C4' energy: -127.619 flat angles P-C4'-P energy: -79.107 tors. eta vs tors. theta energy: -199.179 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2092.042969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.042969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.387196 (E_RNA) where: Base-Base interactions energy: -1499.429 where: short stacking energy: -603.757 Base-Backbone interact. energy: -0.201 local terms energy: -599.757121 where: bonds (distance) C4'-P energy: -102.203 bonds (distance) P-C4' energy: -110.721 flat angles C4'-P-C4' energy: -138.050 flat angles P-C4'-P energy: -73.245 tors. eta vs tors. theta energy: -175.538 Dist. restrs. and SS energy: 7.344 (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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2112.672122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.672122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.444757 (E_RNA) where: Base-Base interactions energy: -1557.752 where: short stacking energy: -602.901 Base-Backbone interact. energy: 0.036 local terms energy: -558.728607 where: bonds (distance) C4'-P energy: -87.592 bonds (distance) P-C4' energy: -88.049 flat angles C4'-P-C4' energy: -132.027 flat angles P-C4'-P energy: -79.478 tors. eta vs tors. theta energy: -171.583 Dist. restrs. and SS energy: 3.773 (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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -2041.727486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.727486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.533880 (E_RNA) where: Base-Base interactions energy: -1468.978 where: short stacking energy: -616.953 Base-Backbone interact. energy: -2.077 local terms energy: -578.478943 where: bonds (distance) C4'-P energy: -97.555 bonds (distance) P-C4' energy: -111.262 flat angles C4'-P-C4' energy: -115.846 flat angles P-C4'-P energy: -77.837 tors. eta vs tors. theta energy: -175.979 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2576.474699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.474699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.186563 (E_RNA) where: Base-Base interactions energy: -1829.503 where: short stacking energy: -769.688 Base-Backbone interact. energy: -0.655 local terms energy: -748.028493 where: bonds (distance) C4'-P energy: -131.312 bonds (distance) P-C4' energy: -135.761 flat angles C4'-P-C4' energy: -152.834 flat angles P-C4'-P energy: -104.211 tors. eta vs tors. theta energy: -223.911 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2509.304062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.304062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.797953 (E_RNA) where: Base-Base interactions energy: -1795.635 where: short stacking energy: -742.643 Base-Backbone interact. energy: -3.496 local terms energy: -713.666760 where: bonds (distance) C4'-P energy: -125.691 bonds (distance) P-C4' energy: -124.545 flat angles C4'-P-C4' energy: -151.813 flat angles P-C4'-P energy: -103.259 tors. eta vs tors. theta energy: -208.359 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2453.219103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.219103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.412660 (E_RNA) where: Base-Base interactions energy: -1737.300 where: short stacking energy: -724.335 Base-Backbone interact. energy: 0.452 local terms energy: -717.565036 where: bonds (distance) C4'-P energy: -122.928 bonds (distance) P-C4' energy: -124.548 flat angles C4'-P-C4' energy: -158.005 flat angles P-C4'-P energy: -99.192 tors. eta vs tors. theta energy: -212.892 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2416.106232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.106232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.309305 (E_RNA) where: Base-Base interactions energy: -1728.228 where: short stacking energy: -730.425 Base-Backbone interact. energy: -0.671 local terms energy: -696.410049 where: bonds (distance) C4'-P energy: -127.592 bonds (distance) P-C4' energy: -120.172 flat angles C4'-P-C4' energy: -139.216 flat angles P-C4'-P energy: -97.378 tors. eta vs tors. theta energy: -212.052 Dist. restrs. and SS energy: 9.203 (S_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: 130 Temperature: 1.100000 Total energy: -2338.663207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.663207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.037034 (E_RNA) where: Base-Base interactions energy: -1680.520 where: short stacking energy: -692.724 Base-Backbone interact. energy: -1.896 local terms energy: -658.621066 where: bonds (distance) C4'-P energy: -117.318 bonds (distance) P-C4' energy: -115.205 flat angles C4'-P-C4' energy: -151.897 flat angles P-C4'-P energy: -82.728 tors. eta vs tors. theta energy: -191.473 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2289.226134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.226134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.123536 (E_RNA) where: Base-Base interactions energy: -1634.970 where: short stacking energy: -655.514 Base-Backbone interact. energy: -3.363 local terms energy: -654.790608 where: bonds (distance) C4'-P energy: -99.083 bonds (distance) P-C4' energy: -115.728 flat angles C4'-P-C4' energy: -134.976 flat angles P-C4'-P energy: -90.673 tors. eta vs tors. theta energy: -214.331 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2213.308598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.308598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.119168 (E_RNA) where: Base-Base interactions energy: -1611.190 where: short stacking energy: -671.816 Base-Backbone interact. energy: -2.396 local terms energy: -605.533365 where: bonds (distance) C4'-P energy: -89.437 bonds (distance) P-C4' energy: -119.408 flat angles C4'-P-C4' energy: -127.783 flat angles P-C4'-P energy: -81.250 tors. eta vs tors. theta energy: -187.656 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2130.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.520067 (E_RNA) where: Base-Base interactions energy: -1537.951 where: short stacking energy: -606.935 Base-Backbone interact. energy: -0.498 local terms energy: -599.071060 where: bonds (distance) C4'-P energy: -88.624 bonds (distance) P-C4' energy: -120.740 flat angles C4'-P-C4' energy: -127.677 flat angles P-C4'-P energy: -82.441 tors. eta vs tors. theta energy: -179.588 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2131.705943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.705943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.791775 (E_RNA) where: Base-Base interactions energy: -1528.645 where: short stacking energy: -599.108 Base-Backbone interact. energy: 1.323 local terms energy: -608.469918 where: bonds (distance) C4'-P energy: -106.284 bonds (distance) P-C4' energy: -108.839 flat angles C4'-P-C4' energy: -132.645 flat angles P-C4'-P energy: -81.216 tors. eta vs tors. theta energy: -179.486 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1995.123055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.123055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.246315 (E_RNA) where: Base-Base interactions energy: -1472.413 where: short stacking energy: -591.387 Base-Backbone interact. energy: -2.238 local terms energy: -529.595745 where: bonds (distance) C4'-P energy: -86.063 bonds (distance) P-C4' energy: -102.833 flat angles C4'-P-C4' energy: -108.007 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -170.929 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2580.699709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.699709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.601449 (E_RNA) where: Base-Base interactions energy: -1813.772 where: short stacking energy: -757.305 Base-Backbone interact. energy: -3.734 local terms energy: -765.095665 where: bonds (distance) C4'-P energy: -130.946 bonds (distance) P-C4' energy: -143.284 flat angles C4'-P-C4' energy: -156.993 flat angles P-C4'-P energy: -111.046 tors. eta vs tors. theta energy: -222.826 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2512.781849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.781849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.621249 (E_RNA) where: Base-Base interactions energy: -1779.666 where: short stacking energy: -749.254 Base-Backbone interact. energy: -2.268 local terms energy: -732.687452 where: bonds (distance) C4'-P energy: -121.520 bonds (distance) P-C4' energy: -130.451 flat angles C4'-P-C4' energy: -155.056 flat angles P-C4'-P energy: -110.277 tors. eta vs tors. theta energy: -215.385 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2456.963253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.963253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.536700 (E_RNA) where: Base-Base interactions energy: -1749.241 where: short stacking energy: -752.798 Base-Backbone interact. energy: 0.547 local terms energy: -709.843282 where: bonds (distance) C4'-P energy: -122.440 bonds (distance) P-C4' energy: -124.838 flat angles C4'-P-C4' energy: -150.224 flat angles P-C4'-P energy: -93.771 tors. eta vs tors. theta energy: -218.571 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2453.876175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.876175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.355620 (E_RNA) where: Base-Base interactions energy: -1782.278 where: short stacking energy: -733.972 Base-Backbone interact. energy: -2.532 local terms energy: -675.545502 where: bonds (distance) C4'-P energy: -122.892 bonds (distance) P-C4' energy: -105.663 flat angles C4'-P-C4' energy: -147.926 flat angles P-C4'-P energy: -85.141 tors. eta vs tors. theta energy: -213.925 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2320.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.934464 (E_RNA) where: Base-Base interactions energy: -1661.868 where: short stacking energy: -680.005 Base-Backbone interact. energy: -2.413 local terms energy: -657.653691 where: bonds (distance) C4'-P energy: -113.352 bonds (distance) P-C4' energy: -107.821 flat angles C4'-P-C4' energy: -140.428 flat angles P-C4'-P energy: -90.366 tors. eta vs tors. theta energy: -205.686 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2261.188908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.188908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.681833 (E_RNA) where: Base-Base interactions energy: -1644.744 where: short stacking energy: -647.424 Base-Backbone interact. energy: 3.984 local terms energy: -624.922526 where: bonds (distance) C4'-P energy: -95.363 bonds (distance) P-C4' energy: -110.524 flat angles C4'-P-C4' energy: -135.573 flat angles P-C4'-P energy: -93.742 tors. eta vs tors. theta energy: -189.720 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2241.983539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.983539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.593063 (E_RNA) where: Base-Base interactions energy: -1613.340 where: short stacking energy: -661.028 Base-Backbone interact. energy: 0.206 local terms energy: -632.458784 where: bonds (distance) C4'-P energy: -98.754 bonds (distance) P-C4' energy: -122.054 flat angles C4'-P-C4' energy: -143.350 flat angles P-C4'-P energy: -86.813 tors. eta vs tors. theta energy: -181.488 Dist. restrs. and SS energy: 3.610 (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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2160.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.594166 (E_RNA) where: Base-Base interactions energy: -1578.090 where: short stacking energy: -627.797 Base-Backbone interact. energy: 2.434 local terms energy: -590.937945 where: bonds (distance) C4'-P energy: -97.872 bonds (distance) P-C4' energy: -99.006 flat angles C4'-P-C4' energy: -135.996 flat angles P-C4'-P energy: -85.701 tors. eta vs tors. theta energy: -172.363 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2103.049444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.049444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.970490 (E_RNA) where: Base-Base interactions energy: -1506.393 where: short stacking energy: -592.992 Base-Backbone interact. energy: 0.374 local terms energy: -605.950680 where: bonds (distance) C4'-P energy: -116.424 bonds (distance) P-C4' energy: -97.241 flat angles C4'-P-C4' energy: -137.398 flat angles P-C4'-P energy: -80.993 tors. eta vs tors. theta energy: -173.894 Dist. restrs. and SS energy: 8.921 (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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1968.716707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.716707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.968193 (E_RNA) where: Base-Base interactions energy: -1436.231 where: short stacking energy: -593.309 Base-Backbone interact. energy: 3.388 local terms energy: -552.125671 where: bonds (distance) C4'-P energy: -92.356 bonds (distance) P-C4' energy: -96.554 flat angles C4'-P-C4' energy: -119.104 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -170.358 Dist. restrs. and SS energy: 16.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2560.872215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.872215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.757663 (E_RNA) where: Base-Base interactions energy: -1841.462 where: short stacking energy: -768.822 Base-Backbone interact. energy: 0.493 local terms energy: -721.788468 where: bonds (distance) C4'-P energy: -102.993 bonds (distance) P-C4' energy: -133.696 flat angles C4'-P-C4' energy: -146.446 flat angles P-C4'-P energy: -115.332 tors. eta vs tors. theta energy: -223.322 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2491.922859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.922859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.119229 (E_RNA) where: Base-Base interactions energy: -1772.640 where: short stacking energy: -738.216 Base-Backbone interact. energy: -4.203 local terms energy: -718.276333 where: bonds (distance) C4'-P energy: -131.112 bonds (distance) P-C4' energy: -109.007 flat angles C4'-P-C4' energy: -160.214 flat angles P-C4'-P energy: -105.793 tors. eta vs tors. theta energy: -212.151 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2509.391585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.391585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.408766 (E_RNA) where: Base-Base interactions energy: -1809.455 where: short stacking energy: -727.014 Base-Backbone interact. energy: -2.658 local terms energy: -704.296082 where: bonds (distance) C4'-P energy: -132.668 bonds (distance) P-C4' energy: -107.243 flat angles C4'-P-C4' energy: -142.605 flat angles P-C4'-P energy: -97.427 tors. eta vs tors. theta energy: -224.353 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2422.236380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.236380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.449113 (E_RNA) where: Base-Base interactions energy: -1744.710 where: short stacking energy: -738.977 Base-Backbone interact. energy: 0.303 local terms energy: -681.042867 where: bonds (distance) C4'-P energy: -99.932 bonds (distance) P-C4' energy: -123.625 flat angles C4'-P-C4' energy: -147.480 flat angles P-C4'-P energy: -101.111 tors. eta vs tors. theta energy: -208.895 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2321.083150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.083150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.261081 (E_RNA) where: Base-Base interactions energy: -1674.859 where: short stacking energy: -704.956 Base-Backbone interact. energy: -1.880 local terms energy: -646.521534 where: bonds (distance) C4'-P energy: -99.744 bonds (distance) P-C4' energy: -106.401 flat angles C4'-P-C4' energy: -142.184 flat angles P-C4'-P energy: -96.602 tors. eta vs tors. theta energy: -201.591 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2292.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.385129 (E_RNA) where: Base-Base interactions energy: -1636.862 where: short stacking energy: -656.538 Base-Backbone interact. energy: -2.619 local terms energy: -657.904672 where: bonds (distance) C4'-P energy: -107.350 bonds (distance) P-C4' energy: -129.286 flat angles C4'-P-C4' energy: -134.029 flat angles P-C4'-P energy: -88.060 tors. eta vs tors. theta energy: -199.180 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2279.891923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.762773 (E_RNA) where: Base-Base interactions energy: -1665.560 where: short stacking energy: -667.604 Base-Backbone interact. energy: -0.535 local terms energy: -617.667850 where: bonds (distance) C4'-P energy: -94.947 bonds (distance) P-C4' energy: -110.898 flat angles C4'-P-C4' energy: -138.147 flat angles P-C4'-P energy: -81.801 tors. eta vs tors. theta energy: -191.875 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2125.475790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.475790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.253295 (E_RNA) where: Base-Base interactions energy: -1522.130 where: short stacking energy: -613.428 Base-Backbone interact. energy: -3.885 local terms energy: -606.238328 where: bonds (distance) C4'-P energy: -99.227 bonds (distance) P-C4' energy: -119.541 flat angles C4'-P-C4' energy: -128.539 flat angles P-C4'-P energy: -78.187 tors. eta vs tors. theta energy: -180.745 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2123.801430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.801430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.422696 (E_RNA) where: Base-Base interactions energy: -1528.283 where: short stacking energy: -594.993 Base-Backbone interact. energy: -3.614 local terms energy: -594.525054 where: bonds (distance) C4'-P energy: -113.142 bonds (distance) P-C4' energy: -112.139 flat angles C4'-P-C4' energy: -124.409 flat angles P-C4'-P energy: -62.350 tors. eta vs tors. theta energy: -182.485 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -2024.817255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.817255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.223116 (E_RNA) where: Base-Base interactions energy: -1470.964 where: short stacking energy: -611.949 Base-Backbone interact. energy: -3.081 local terms energy: -564.178549 where: bonds (distance) C4'-P energy: -101.251 bonds (distance) P-C4' energy: -102.617 flat angles C4'-P-C4' energy: -111.010 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -175.858 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2576.588697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.588697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.696708 (E_RNA) where: Base-Base interactions energy: -1863.267 where: short stacking energy: -770.525 Base-Backbone interact. energy: -3.430 local terms energy: -712.000333 where: bonds (distance) C4'-P energy: -115.165 bonds (distance) P-C4' energy: -123.837 flat angles C4'-P-C4' energy: -154.609 flat angles P-C4'-P energy: -98.867 tors. eta vs tors. theta energy: -219.522 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2526.113236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.113236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.434245 (E_RNA) where: Base-Base interactions energy: -1805.277 where: short stacking energy: -744.997 Base-Backbone interact. energy: -2.242 local terms energy: -720.915002 where: bonds (distance) C4'-P energy: -126.029 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -142.686 flat angles P-C4'-P energy: -101.368 tors. eta vs tors. theta energy: -227.775 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2482.643090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.643090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.468950 (E_RNA) where: Base-Base interactions energy: -1788.641 where: short stacking energy: -744.873 Base-Backbone interact. energy: -1.737 local terms energy: -697.091046 where: bonds (distance) C4'-P energy: -131.452 bonds (distance) P-C4' energy: -111.366 flat angles C4'-P-C4' energy: -149.679 flat angles P-C4'-P energy: -85.486 tors. eta vs tors. theta energy: -219.107 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2408.494511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.494511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.353638 (E_RNA) where: Base-Base interactions energy: -1727.693 where: short stacking energy: -723.005 Base-Backbone interact. energy: -2.590 local terms energy: -681.070591 where: bonds (distance) C4'-P energy: -101.333 bonds (distance) P-C4' energy: -122.675 flat angles C4'-P-C4' energy: -149.983 flat angles P-C4'-P energy: -102.499 tors. eta vs tors. theta energy: -204.579 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2349.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.631474 (E_RNA) where: Base-Base interactions energy: -1677.465 where: short stacking energy: -671.537 Base-Backbone interact. energy: -1.500 local terms energy: -672.666550 where: bonds (distance) C4'-P energy: -107.403 bonds (distance) P-C4' energy: -117.156 flat angles C4'-P-C4' energy: -142.616 flat angles P-C4'-P energy: -107.120 tors. eta vs tors. theta energy: -198.371 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2292.913011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.913011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.650616 (E_RNA) where: Base-Base interactions energy: -1654.146 where: short stacking energy: -669.320 Base-Backbone interact. energy: -1.016 local terms energy: -641.489358 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -117.166 flat angles C4'-P-C4' energy: -128.478 flat angles P-C4'-P energy: -80.855 tors. eta vs tors. theta energy: -194.437 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2256.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.044078 (E_RNA) where: Base-Base interactions energy: -1644.872 where: short stacking energy: -663.229 Base-Backbone interact. energy: -2.915 local terms energy: -611.257172 where: bonds (distance) C4'-P energy: -108.138 bonds (distance) P-C4' energy: -107.561 flat angles C4'-P-C4' energy: -110.488 flat angles P-C4'-P energy: -88.296 tors. eta vs tors. theta energy: -196.775 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2157.567633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.567633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.091358 (E_RNA) where: Base-Base interactions energy: -1578.398 where: short stacking energy: -662.005 Base-Backbone interact. energy: -1.731 local terms energy: -580.962239 where: bonds (distance) C4'-P energy: -92.763 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -122.375 flat angles P-C4'-P energy: -80.955 tors. eta vs tors. theta energy: -190.882 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2151.470421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.470421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.169098 (E_RNA) where: Base-Base interactions energy: -1511.962 where: short stacking energy: -623.110 Base-Backbone interact. energy: 2.545 local terms energy: -645.752941 where: bonds (distance) C4'-P energy: -104.177 bonds (distance) P-C4' energy: -138.823 flat angles C4'-P-C4' energy: -126.265 flat angles P-C4'-P energy: -81.348 tors. eta vs tors. theta energy: -195.140 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1989.489996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.994202 (E_RNA) where: Base-Base interactions energy: -1440.638 where: short stacking energy: -593.963 Base-Backbone interact. energy: -2.280 local terms energy: -555.076013 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -119.406 flat angles C4'-P-C4' energy: -118.607 flat angles P-C4'-P energy: -64.631 tors. eta vs tors. theta energy: -170.847 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2568.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.821373 (E_RNA) where: Base-Base interactions energy: -1826.593 where: short stacking energy: -751.665 Base-Backbone interact. energy: -0.134 local terms energy: -743.094618 where: bonds (distance) C4'-P energy: -129.047 bonds (distance) P-C4' energy: -135.432 flat angles C4'-P-C4' energy: -153.386 flat angles P-C4'-P energy: -111.306 tors. eta vs tors. theta energy: -213.924 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2513.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.408725 (E_RNA) where: Base-Base interactions energy: -1802.158 where: short stacking energy: -736.510 Base-Backbone interact. energy: -0.078 local terms energy: -714.172219 where: bonds (distance) C4'-P energy: -115.239 bonds (distance) P-C4' energy: -132.744 flat angles C4'-P-C4' energy: -142.897 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -220.985 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2465.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.654298 (E_RNA) where: Base-Base interactions energy: -1737.378 where: short stacking energy: -755.445 Base-Backbone interact. energy: -4.317 local terms energy: -726.958929 where: bonds (distance) C4'-P energy: -130.202 bonds (distance) P-C4' energy: -127.049 flat angles C4'-P-C4' energy: -145.734 flat angles P-C4'-P energy: -95.845 tors. eta vs tors. theta energy: -228.130 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2413.320062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.320062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.280794 (E_RNA) where: Base-Base interactions energy: -1738.695 where: short stacking energy: -724.426 Base-Backbone interact. energy: -2.861 local terms energy: -673.724362 where: bonds (distance) C4'-P energy: -122.331 bonds (distance) P-C4' energy: -99.142 flat angles C4'-P-C4' energy: -147.346 flat angles P-C4'-P energy: -95.490 tors. eta vs tors. theta energy: -209.416 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: 134 Temperature: 1.100000 Total energy: -2322.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.853144 (E_RNA) where: Base-Base interactions energy: -1700.813 where: short stacking energy: -712.047 Base-Backbone interact. energy: -2.204 local terms energy: -625.836296 where: bonds (distance) C4'-P energy: -104.630 bonds (distance) P-C4' energy: -93.775 flat angles C4'-P-C4' energy: -134.334 flat angles P-C4'-P energy: -92.710 tors. eta vs tors. theta energy: -200.386 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2304.747302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.747302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.830479 (E_RNA) where: Base-Base interactions energy: -1663.022 where: short stacking energy: -686.976 Base-Backbone interact. energy: 1.640 local terms energy: -648.448771 where: bonds (distance) C4'-P energy: -110.555 bonds (distance) P-C4' energy: -111.942 flat angles C4'-P-C4' energy: -134.796 flat angles P-C4'-P energy: -86.510 tors. eta vs tors. theta energy: -204.645 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2289.817857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.817857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.053096 (E_RNA) where: Base-Base interactions energy: -1661.096 where: short stacking energy: -681.444 Base-Backbone interact. energy: -2.101 local terms energy: -630.855499 where: bonds (distance) C4'-P energy: -117.492 bonds (distance) P-C4' energy: -95.919 flat angles C4'-P-C4' energy: -134.795 flat angles P-C4'-P energy: -83.043 tors. eta vs tors. theta energy: -199.608 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2136.668712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.668712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.413364 (E_RNA) where: Base-Base interactions energy: -1530.693 where: short stacking energy: -611.758 Base-Backbone interact. energy: -1.404 local terms energy: -609.316370 where: bonds (distance) C4'-P energy: -131.745 bonds (distance) P-C4' energy: -98.057 flat angles C4'-P-C4' energy: -131.362 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -174.280 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2149.762311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.762311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.422180 (E_RNA) where: Base-Base interactions energy: -1562.862 where: short stacking energy: -637.951 Base-Backbone interact. energy: -0.306 local terms energy: -593.254137 where: bonds (distance) C4'-P energy: -98.656 bonds (distance) P-C4' energy: -87.576 flat angles C4'-P-C4' energy: -125.177 flat angles P-C4'-P energy: -80.718 tors. eta vs tors. theta energy: -201.128 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -2006.930956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.930956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.453495 (E_RNA) where: Base-Base interactions energy: -1460.975 where: short stacking energy: -601.027 Base-Backbone interact. energy: -1.714 local terms energy: -552.764862 where: bonds (distance) C4'-P energy: -101.372 bonds (distance) P-C4' energy: -100.558 flat angles C4'-P-C4' energy: -110.444 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -172.876 Dist. restrs. and SS energy: 8.523 (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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2572.246321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.246321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.420654 (E_RNA) where: Base-Base interactions energy: -1829.378 where: short stacking energy: -763.532 Base-Backbone interact. energy: -2.086 local terms energy: -741.956643 where: bonds (distance) C4'-P energy: -129.618 bonds (distance) P-C4' energy: -139.797 flat angles C4'-P-C4' energy: -147.705 flat angles P-C4'-P energy: -108.418 tors. eta vs tors. theta energy: -216.419 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2518.889730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.889730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.258953 (E_RNA) where: Base-Base interactions energy: -1776.199 where: short stacking energy: -722.065 Base-Backbone interact. energy: -3.918 local terms energy: -741.141883 where: bonds (distance) C4'-P energy: -129.642 bonds (distance) P-C4' energy: -134.143 flat angles C4'-P-C4' energy: -152.513 flat angles P-C4'-P energy: -105.272 tors. eta vs tors. theta energy: -219.572 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2468.041702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.041702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.763704 (E_RNA) where: Base-Base interactions energy: -1742.360 where: short stacking energy: -729.606 Base-Backbone interact. energy: -2.470 local terms energy: -725.932945 where: bonds (distance) C4'-P energy: -118.931 bonds (distance) P-C4' energy: -136.458 flat angles C4'-P-C4' energy: -149.179 flat angles P-C4'-P energy: -104.758 tors. eta vs tors. theta energy: -216.607 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: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2439.435029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.435029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.114540 (E_RNA) where: Base-Base interactions energy: -1749.251 where: short stacking energy: -734.069 Base-Backbone interact. energy: -3.141 local terms energy: -688.722442 where: bonds (distance) C4'-P energy: -116.270 bonds (distance) P-C4' energy: -117.993 flat angles C4'-P-C4' energy: -142.475 flat angles P-C4'-P energy: -96.784 tors. eta vs tors. theta energy: -215.202 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2317.603209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.603209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.638193 (E_RNA) where: Base-Base interactions energy: -1653.000 where: short stacking energy: -681.584 Base-Backbone interact. energy: -4.664 local terms energy: -665.973914 where: bonds (distance) C4'-P energy: -120.333 bonds (distance) P-C4' energy: -104.637 flat angles C4'-P-C4' energy: -149.482 flat angles P-C4'-P energy: -87.840 tors. eta vs tors. theta energy: -203.683 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2293.330731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.330731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.891617 (E_RNA) where: Base-Base interactions energy: -1613.893 where: short stacking energy: -661.788 Base-Backbone interact. energy: -2.150 local terms energy: -685.848520 where: bonds (distance) C4'-P energy: -110.794 bonds (distance) P-C4' energy: -116.530 flat angles C4'-P-C4' energy: -160.109 flat angles P-C4'-P energy: -105.527 tors. eta vs tors. theta energy: -192.888 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2235.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.420252 (E_RNA) where: Base-Base interactions energy: -1578.020 where: short stacking energy: -653.681 Base-Backbone interact. energy: -1.346 local terms energy: -659.054677 where: bonds (distance) C4'-P energy: -108.657 bonds (distance) P-C4' energy: -126.579 flat angles C4'-P-C4' energy: -140.204 flat angles P-C4'-P energy: -95.475 tors. eta vs tors. theta energy: -188.139 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2196.121976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.121976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.481982 (E_RNA) where: Base-Base interactions energy: -1578.753 where: short stacking energy: -637.168 Base-Backbone interact. energy: -4.157 local terms energy: -615.571801 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -101.275 flat angles C4'-P-C4' energy: -138.984 flat angles P-C4'-P energy: -79.872 tors. eta vs tors. theta energy: -196.192 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2146.094892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.094892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.086432 (E_RNA) where: Base-Base interactions energy: -1559.220 where: short stacking energy: -631.912 Base-Backbone interact. energy: -1.551 local terms energy: -591.316280 where: bonds (distance) C4'-P energy: -109.776 bonds (distance) P-C4' energy: -99.941 flat angles C4'-P-C4' energy: -116.585 flat angles P-C4'-P energy: -67.329 tors. eta vs tors. theta energy: -197.686 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -2017.276814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.276814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.371241 (E_RNA) where: Base-Base interactions energy: -1466.496 where: short stacking energy: -593.363 Base-Backbone interact. energy: 0.123 local terms energy: -557.998982 where: bonds (distance) C4'-P energy: -91.000 bonds (distance) P-C4' energy: -87.940 flat angles C4'-P-C4' energy: -126.014 flat angles P-C4'-P energy: -82.245 tors. eta vs tors. theta energy: -170.799 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2571.257564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.257564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.775017 (E_RNA) where: Base-Base interactions energy: -1829.042 where: short stacking energy: -767.130 Base-Backbone interact. energy: -2.546 local terms energy: -743.186766 where: bonds (distance) C4'-P energy: -132.545 bonds (distance) P-C4' energy: -134.251 flat angles C4'-P-C4' energy: -153.687 flat angles P-C4'-P energy: -101.424 tors. eta vs tors. theta energy: -221.279 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2504.735644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.735644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.256473 (E_RNA) where: Base-Base interactions energy: -1779.912 where: short stacking energy: -737.622 Base-Backbone interact. energy: -3.098 local terms energy: -724.246785 where: bonds (distance) C4'-P energy: -123.293 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -152.241 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -226.136 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2452.096779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.096779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.934848 (E_RNA) where: Base-Base interactions energy: -1740.383 where: short stacking energy: -721.006 Base-Backbone interact. energy: -0.403 local terms energy: -714.149733 where: bonds (distance) C4'-P energy: -126.629 bonds (distance) P-C4' energy: -127.558 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -104.035 tors. eta vs tors. theta energy: -215.329 Dist. restrs. and SS energy: 2.838 (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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2433.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.838799 (E_RNA) where: Base-Base interactions energy: -1753.045 where: short stacking energy: -705.087 Base-Backbone interact. energy: 3.240 local terms energy: -686.034446 where: bonds (distance) C4'-P energy: -131.990 bonds (distance) P-C4' energy: -117.023 flat angles C4'-P-C4' energy: -138.698 flat angles P-C4'-P energy: -97.301 tors. eta vs tors. theta energy: -201.022 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2345.106838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.106838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.592256 (E_RNA) where: Base-Base interactions energy: -1730.156 where: short stacking energy: -706.304 Base-Backbone interact. energy: -2.293 local terms energy: -619.142538 where: bonds (distance) C4'-P energy: -105.747 bonds (distance) P-C4' energy: -102.387 flat angles C4'-P-C4' energy: -132.391 flat angles P-C4'-P energy: -89.993 tors. eta vs tors. theta energy: -188.625 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2289.119182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.119182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.565438 (E_RNA) where: Base-Base interactions energy: -1644.314 where: short stacking energy: -667.296 Base-Backbone interact. energy: -0.546 local terms energy: -648.705609 where: bonds (distance) C4'-P energy: -106.755 bonds (distance) P-C4' energy: -116.269 flat angles C4'-P-C4' energy: -129.641 flat angles P-C4'-P energy: -97.863 tors. eta vs tors. theta energy: -198.177 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2276.365921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.365921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.352893 (E_RNA) where: Base-Base interactions energy: -1662.985 where: short stacking energy: -687.875 Base-Backbone interact. energy: -1.054 local terms energy: -617.314380 where: bonds (distance) C4'-P energy: -96.253 bonds (distance) P-C4' energy: -101.380 flat angles C4'-P-C4' energy: -139.928 flat angles P-C4'-P energy: -79.621 tors. eta vs tors. theta energy: -200.131 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2147.984124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.984124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.177133 (E_RNA) where: Base-Base interactions energy: -1498.349 where: short stacking energy: -621.918 Base-Backbone interact. energy: -4.203 local terms energy: -652.624223 where: bonds (distance) C4'-P energy: -118.908 bonds (distance) P-C4' energy: -124.245 flat angles C4'-P-C4' energy: -135.853 flat angles P-C4'-P energy: -76.897 tors. eta vs tors. theta energy: -196.722 Dist. restrs. and SS energy: 7.193 (S_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: 136 Temperature: 1.300000 Total energy: -2106.208058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.208058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.048589 (E_RNA) where: Base-Base interactions energy: -1520.628 where: short stacking energy: -600.793 Base-Backbone interact. energy: 0.230 local terms energy: -591.650049 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -90.244 flat angles C4'-P-C4' energy: -135.838 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -174.430 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -2088.425260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.425260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.994420 (E_RNA) where: Base-Base interactions energy: -1537.210 where: short stacking energy: -622.852 Base-Backbone interact. energy: 9.726 local terms energy: -565.509826 where: bonds (distance) C4'-P energy: -97.775 bonds (distance) P-C4' energy: -98.765 flat angles C4'-P-C4' energy: -107.885 flat angles P-C4'-P energy: -74.974 tors. eta vs tors. theta energy: -186.110 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2559.772301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.772301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.736043 (E_RNA) where: Base-Base interactions energy: -1820.789 where: short stacking energy: -751.300 Base-Backbone interact. energy: -0.841 local terms energy: -741.105744 where: bonds (distance) C4'-P energy: -125.121 bonds (distance) P-C4' energy: -139.953 flat angles C4'-P-C4' energy: -148.848 flat angles P-C4'-P energy: -109.240 tors. eta vs tors. theta energy: -217.943 Dist. restrs. and SS energy: 2.964 (S_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: 137 Temperature: 0.950000 Total energy: -2501.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.144245 (E_RNA) where: Base-Base interactions energy: -1769.881 where: short stacking energy: -719.325 Base-Backbone interact. energy: -2.288 local terms energy: -731.975011 where: bonds (distance) C4'-P energy: -142.311 bonds (distance) P-C4' energy: -134.355 flat angles C4'-P-C4' energy: -151.007 flat angles P-C4'-P energy: -93.047 tors. eta vs tors. theta energy: -211.255 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2460.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.204051 (E_RNA) where: Base-Base interactions energy: -1768.432 where: short stacking energy: -743.535 Base-Backbone interact. energy: -0.175 local terms energy: -694.597354 where: bonds (distance) C4'-P energy: -109.378 bonds (distance) P-C4' energy: -128.723 flat angles C4'-P-C4' energy: -146.660 flat angles P-C4'-P energy: -107.548 tors. eta vs tors. theta energy: -202.288 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2417.788733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.788733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.188788 (E_RNA) where: Base-Base interactions energy: -1719.042 where: short stacking energy: -694.220 Base-Backbone interact. energy: -0.880 local terms energy: -701.267215 where: bonds (distance) C4'-P energy: -132.571 bonds (distance) P-C4' energy: -120.813 flat angles C4'-P-C4' energy: -147.871 flat angles P-C4'-P energy: -102.075 tors. eta vs tors. theta energy: -197.937 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2381.780891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.780891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.978904 (E_RNA) where: Base-Base interactions energy: -1702.121 where: short stacking energy: -726.378 Base-Backbone interact. energy: -5.738 local terms energy: -681.120024 where: bonds (distance) C4'-P energy: -115.631 bonds (distance) P-C4' energy: -107.138 flat angles C4'-P-C4' energy: -152.152 flat angles P-C4'-P energy: -89.747 tors. eta vs tors. theta energy: -216.452 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2328.033532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.033532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.156183 (E_RNA) where: Base-Base interactions energy: -1678.427 where: short stacking energy: -688.472 Base-Backbone interact. energy: -1.758 local terms energy: -651.970707 where: bonds (distance) C4'-P energy: -98.828 bonds (distance) P-C4' energy: -114.093 flat angles C4'-P-C4' energy: -146.643 flat angles P-C4'-P energy: -102.766 tors. eta vs tors. theta energy: -189.641 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2240.387282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.387282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.545416 (E_RNA) where: Base-Base interactions energy: -1627.242 where: short stacking energy: -651.529 Base-Backbone interact. energy: 4.708 local terms energy: -624.012242 where: bonds (distance) C4'-P energy: -109.001 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -133.116 flat angles P-C4'-P energy: -91.755 tors. eta vs tors. theta energy: -200.736 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2175.823266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.823266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.717338 (E_RNA) where: Base-Base interactions energy: -1577.796 where: short stacking energy: -667.759 Base-Backbone interact. energy: 0.015 local terms energy: -603.936814 where: bonds (distance) C4'-P energy: -95.615 bonds (distance) P-C4' energy: -108.124 flat angles C4'-P-C4' energy: -123.780 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -188.377 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2078.592308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.592308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.260241 (E_RNA) where: Base-Base interactions energy: -1504.306 where: short stacking energy: -598.228 Base-Backbone interact. energy: -0.337 local terms energy: -581.616869 where: bonds (distance) C4'-P energy: -97.799 bonds (distance) P-C4' energy: -90.050 flat angles C4'-P-C4' energy: -139.154 flat angles P-C4'-P energy: -76.165 tors. eta vs tors. theta energy: -178.449 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: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1988.086958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.086958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.598503 (E_RNA) where: Base-Base interactions energy: -1419.091 where: short stacking energy: -588.167 Base-Backbone interact. energy: 0.557 local terms energy: -577.064018 where: bonds (distance) C4'-P energy: -107.597 bonds (distance) P-C4' energy: -97.351 flat angles C4'-P-C4' energy: -134.258 flat angles P-C4'-P energy: -76.632 tors. eta vs tors. theta energy: -161.227 Dist. restrs. and SS energy: 7.512 (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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2576.363192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.363192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.494472 (E_RNA) where: Base-Base interactions energy: -1854.519 where: short stacking energy: -784.326 Base-Backbone interact. energy: -0.183 local terms energy: -725.793093 where: bonds (distance) C4'-P energy: -120.419 bonds (distance) P-C4' energy: -129.868 flat angles C4'-P-C4' energy: -152.827 flat angles P-C4'-P energy: -100.646 tors. eta vs tors. theta energy: -222.033 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2524.413778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.413778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.256840 (E_RNA) where: Base-Base interactions energy: -1796.165 where: short stacking energy: -736.578 Base-Backbone interact. energy: -4.749 local terms energy: -726.343659 where: bonds (distance) C4'-P energy: -135.884 bonds (distance) P-C4' energy: -112.676 flat angles C4'-P-C4' energy: -145.810 flat angles P-C4'-P energy: -108.580 tors. eta vs tors. theta energy: -223.394 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2480.284537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.284537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.147411 (E_RNA) where: Base-Base interactions energy: -1785.959 where: short stacking energy: -727.406 Base-Backbone interact. energy: -0.643 local terms energy: -697.544716 where: bonds (distance) C4'-P energy: -126.989 bonds (distance) P-C4' energy: -122.948 flat angles C4'-P-C4' energy: -139.983 flat angles P-C4'-P energy: -93.570 tors. eta vs tors. theta energy: -214.054 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2365.532749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.532749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.038614 (E_RNA) where: Base-Base interactions energy: -1694.849 where: short stacking energy: -674.154 Base-Backbone interact. energy: -0.491 local terms energy: -673.697946 where: bonds (distance) C4'-P energy: -134.221 bonds (distance) P-C4' energy: -114.900 flat angles C4'-P-C4' energy: -138.671 flat angles P-C4'-P energy: -91.423 tors. eta vs tors. theta energy: -194.483 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2345.681073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.681073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.694395 (E_RNA) where: Base-Base interactions energy: -1690.435 where: short stacking energy: -725.358 Base-Backbone interact. energy: 0.426 local terms energy: -660.686103 where: bonds (distance) C4'-P energy: -119.006 bonds (distance) P-C4' energy: -102.224 flat angles C4'-P-C4' energy: -139.918 flat angles P-C4'-P energy: -91.611 tors. eta vs tors. theta energy: -207.927 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2278.413078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.413078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.370907 (E_RNA) where: Base-Base interactions energy: -1648.200 where: short stacking energy: -677.342 Base-Backbone interact. energy: -0.197 local terms energy: -632.973756 where: bonds (distance) C4'-P energy: -99.003 bonds (distance) P-C4' energy: -109.010 flat angles C4'-P-C4' energy: -135.304 flat angles P-C4'-P energy: -96.911 tors. eta vs tors. theta energy: -192.745 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2235.890548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.890548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.777927 (E_RNA) where: Base-Base interactions energy: -1597.808 where: short stacking energy: -662.830 Base-Backbone interact. energy: -0.830 local terms energy: -642.140695 where: bonds (distance) C4'-P energy: -107.570 bonds (distance) P-C4' energy: -116.324 flat angles C4'-P-C4' energy: -140.024 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -196.279 Dist. restrs. and SS energy: 4.887 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2183.357657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.357657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.181037 (E_RNA) where: Base-Base interactions energy: -1555.398 where: short stacking energy: -635.915 Base-Backbone interact. energy: 1.895 local terms energy: -638.677533 where: bonds (distance) C4'-P energy: -120.388 bonds (distance) P-C4' energy: -97.198 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -78.231 tors. eta vs tors. theta energy: -200.069 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2144.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.664154 (E_RNA) where: Base-Base interactions energy: -1570.375 where: short stacking energy: -639.181 Base-Backbone interact. energy: 12.624 local terms energy: -589.913088 where: bonds (distance) C4'-P energy: -91.489 bonds (distance) P-C4' energy: -107.645 flat angles C4'-P-C4' energy: -117.645 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -200.577 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -2023.467079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.467079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.024134 (E_RNA) where: Base-Base interactions energy: -1467.211 where: short stacking energy: -602.695 Base-Backbone interact. energy: -2.865 local terms energy: -556.948486 where: bonds (distance) C4'-P energy: -96.852 bonds (distance) P-C4' energy: -90.749 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -91.935 tors. eta vs tors. theta energy: -173.920 Dist. restrs. and SS energy: 3.557 (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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2560.223135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.223135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.363381 (E_RNA) where: Base-Base interactions energy: -1825.774 where: short stacking energy: -758.007 Base-Backbone interact. energy: -4.035 local terms energy: -733.553832 where: bonds (distance) C4'-P energy: -129.412 bonds (distance) P-C4' energy: -137.446 flat angles C4'-P-C4' energy: -148.602 flat angles P-C4'-P energy: -108.359 tors. eta vs tors. theta energy: -209.735 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2510.068367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.068367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.432630 (E_RNA) where: Base-Base interactions energy: -1798.116 where: short stacking energy: -744.930 Base-Backbone interact. energy: 0.119 local terms energy: -715.435877 where: bonds (distance) C4'-P energy: -115.097 bonds (distance) P-C4' energy: -131.933 flat angles C4'-P-C4' energy: -151.318 flat angles P-C4'-P energy: -107.704 tors. eta vs tors. theta energy: -209.383 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2474.529573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.529573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.105505 (E_RNA) where: Base-Base interactions energy: -1743.136 where: short stacking energy: -728.413 Base-Backbone interact. energy: 0.059 local terms energy: -735.028173 where: bonds (distance) C4'-P energy: -133.385 bonds (distance) P-C4' energy: -137.724 flat angles C4'-P-C4' energy: -149.780 flat angles P-C4'-P energy: -96.612 tors. eta vs tors. theta energy: -217.526 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: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2385.417287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.417287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.874255 (E_RNA) where: Base-Base interactions energy: -1703.339 where: short stacking energy: -695.995 Base-Backbone interact. energy: -0.612 local terms energy: -684.923458 where: bonds (distance) C4'-P energy: -124.135 bonds (distance) P-C4' energy: -112.361 flat angles C4'-P-C4' energy: -145.075 flat angles P-C4'-P energy: -95.929 tors. eta vs tors. theta energy: -207.424 Dist. restrs. and SS energy: 3.457 (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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2349.971978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.971978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.273895 (E_RNA) where: Base-Base interactions energy: -1699.099 where: short stacking energy: -691.641 Base-Backbone interact. energy: -5.126 local terms energy: -650.048729 where: bonds (distance) C4'-P energy: -112.367 bonds (distance) P-C4' energy: -114.621 flat angles C4'-P-C4' energy: -147.346 flat angles P-C4'-P energy: -76.019 tors. eta vs tors. theta energy: -199.696 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2303.093023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.093023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.626811 (E_RNA) where: Base-Base interactions energy: -1662.427 where: short stacking energy: -700.995 Base-Backbone interact. energy: 5.577 local terms energy: -648.775934 where: bonds (distance) C4'-P energy: -119.417 bonds (distance) P-C4' energy: -111.333 flat angles C4'-P-C4' energy: -133.883 flat angles P-C4'-P energy: -82.157 tors. eta vs tors. theta energy: -201.985 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2237.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.724220 (E_RNA) where: Base-Base interactions energy: -1614.057 where: short stacking energy: -656.039 Base-Backbone interact. energy: -0.525 local terms energy: -628.142040 where: bonds (distance) C4'-P energy: -111.217 bonds (distance) P-C4' energy: -108.146 flat angles C4'-P-C4' energy: -129.875 flat angles P-C4'-P energy: -92.913 tors. eta vs tors. theta energy: -185.991 Dist. restrs. and SS energy: 4.942 (S_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: 139 Temperature: 1.250000 Total energy: -2203.476064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.476064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.165488 (E_RNA) where: Base-Base interactions energy: -1598.210 where: short stacking energy: -652.167 Base-Backbone interact. energy: -2.115 local terms energy: -605.840442 where: bonds (distance) C4'-P energy: -95.848 bonds (distance) P-C4' energy: -102.848 flat angles C4'-P-C4' energy: -141.273 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -192.311 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2122.234395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.234395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.468105 (E_RNA) where: Base-Base interactions energy: -1527.435 where: short stacking energy: -632.533 Base-Backbone interact. energy: -2.635 local terms energy: -603.398163 where: bonds (distance) C4'-P energy: -93.631 bonds (distance) P-C4' energy: -101.738 flat angles C4'-P-C4' energy: -128.748 flat angles P-C4'-P energy: -86.777 tors. eta vs tors. theta energy: -192.504 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -2002.528620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.528620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.877269 (E_RNA) where: Base-Base interactions energy: -1438.050 where: short stacking energy: -606.352 Base-Backbone interact. energy: -0.717 local terms energy: -570.109965 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -107.446 flat angles C4'-P-C4' energy: -119.424 flat angles P-C4'-P energy: -86.348 tors. eta vs tors. theta energy: -186.161 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2581.794844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.794844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.873866 (E_RNA) where: Base-Base interactions energy: -1856.626 where: short stacking energy: -783.747 Base-Backbone interact. energy: -1.472 local terms energy: -725.775941 where: bonds (distance) C4'-P energy: -122.360 bonds (distance) P-C4' energy: -132.304 flat angles C4'-P-C4' energy: -154.885 flat angles P-C4'-P energy: -98.344 tors. eta vs tors. theta energy: -217.882 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2507.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.253198 (E_RNA) where: Base-Base interactions energy: -1798.194 where: short stacking energy: -740.408 Base-Backbone interact. energy: -3.497 local terms energy: -710.561716 where: bonds (distance) C4'-P energy: -113.277 bonds (distance) P-C4' energy: -120.053 flat angles C4'-P-C4' energy: -152.475 flat angles P-C4'-P energy: -115.157 tors. eta vs tors. theta energy: -209.599 Dist. restrs. and SS energy: 4.844 (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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2455.622235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.622235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.899939 (E_RNA) where: Base-Base interactions energy: -1728.580 where: short stacking energy: -711.888 Base-Backbone interact. energy: 2.293 local terms energy: -730.613076 where: bonds (distance) C4'-P energy: -139.504 bonds (distance) P-C4' energy: -127.661 flat angles C4'-P-C4' energy: -148.199 flat angles P-C4'-P energy: -105.819 tors. eta vs tors. theta energy: -209.431 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2412.880065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.880065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.066514 (E_RNA) where: Base-Base interactions energy: -1712.280 where: short stacking energy: -713.238 Base-Backbone interact. energy: -2.758 local terms energy: -701.027588 where: bonds (distance) C4'-P energy: -111.111 bonds (distance) P-C4' energy: -130.361 flat angles C4'-P-C4' energy: -152.979 flat angles P-C4'-P energy: -99.740 tors. eta vs tors. theta energy: -206.836 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2351.047436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.047436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.707393 (E_RNA) where: Base-Base interactions energy: -1703.280 where: short stacking energy: -695.589 Base-Backbone interact. energy: -2.035 local terms energy: -649.391879 where: bonds (distance) C4'-P energy: -87.017 bonds (distance) P-C4' energy: -118.871 flat angles C4'-P-C4' energy: -152.590 flat angles P-C4'-P energy: -88.808 tors. eta vs tors. theta energy: -202.106 Dist. restrs. and SS energy: 3.660 (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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2290.394107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.394107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.563591 (E_RNA) where: Base-Base interactions energy: -1630.356 where: short stacking energy: -685.650 Base-Backbone interact. energy: -2.150 local terms energy: -660.056924 where: bonds (distance) C4'-P energy: -118.336 bonds (distance) P-C4' energy: -110.151 flat angles C4'-P-C4' energy: -146.087 flat angles P-C4'-P energy: -93.612 tors. eta vs tors. theta energy: -191.870 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2200.998978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.998978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.149858 (E_RNA) where: Base-Base interactions energy: -1581.596 where: short stacking energy: -635.549 Base-Backbone interact. energy: -1.301 local terms energy: -622.252595 where: bonds (distance) C4'-P energy: -105.486 bonds (distance) P-C4' energy: -113.308 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -77.602 tors. eta vs tors. theta energy: -194.444 Dist. restrs. and SS energy: 4.151 (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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2203.750246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.750246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.146060 (E_RNA) where: Base-Base interactions energy: -1578.095 where: short stacking energy: -649.832 Base-Backbone interact. energy: 0.127 local terms energy: -629.178118 where: bonds (distance) C4'-P energy: -115.935 bonds (distance) P-C4' energy: -111.557 flat angles C4'-P-C4' energy: -133.687 flat angles P-C4'-P energy: -81.876 tors. eta vs tors. theta energy: -186.124 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2086.737380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.737380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.979111 (E_RNA) where: Base-Base interactions energy: -1488.720 where: short stacking energy: -603.418 Base-Backbone interact. energy: 1.585 local terms energy: -605.843638 where: bonds (distance) C4'-P energy: -100.772 bonds (distance) P-C4' energy: -109.219 flat angles C4'-P-C4' energy: -119.134 flat angles P-C4'-P energy: -86.064 tors. eta vs tors. theta energy: -190.654 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -2045.411386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.411386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.065275 (E_RNA) where: Base-Base interactions energy: -1487.346 where: short stacking energy: -632.201 Base-Backbone interact. energy: 0.327 local terms energy: -561.046417 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -101.219 flat angles C4'-P-C4' energy: -120.758 flat angles P-C4'-P energy: -76.953 tors. eta vs tors. theta energy: -188.979 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2563.866935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.866935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.063803 (E_RNA) where: Base-Base interactions energy: -1834.728 where: short stacking energy: -752.509 Base-Backbone interact. energy: -3.160 local terms energy: -727.175992 where: bonds (distance) C4'-P energy: -122.401 bonds (distance) P-C4' energy: -137.430 flat angles C4'-P-C4' energy: -155.056 flat angles P-C4'-P energy: -100.932 tors. eta vs tors. theta energy: -211.357 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2540.061973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.061973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.546557 (E_RNA) where: Base-Base interactions energy: -1829.689 where: short stacking energy: -730.698 Base-Backbone interact. energy: -3.200 local terms energy: -711.657569 where: bonds (distance) C4'-P energy: -126.440 bonds (distance) P-C4' energy: -129.859 flat angles C4'-P-C4' energy: -149.284 flat angles P-C4'-P energy: -98.329 tors. eta vs tors. theta energy: -207.746 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2473.706811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.706811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.063256 (E_RNA) where: Base-Base interactions energy: -1780.736 where: short stacking energy: -729.898 Base-Backbone interact. energy: -2.325 local terms energy: -693.002752 where: bonds (distance) C4'-P energy: -120.966 bonds (distance) P-C4' energy: -117.352 flat angles C4'-P-C4' energy: -141.505 flat angles P-C4'-P energy: -99.680 tors. eta vs tors. theta energy: -213.500 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2389.314362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.314362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.019262 (E_RNA) where: Base-Base interactions energy: -1706.092 where: short stacking energy: -716.009 Base-Backbone interact. energy: -2.500 local terms energy: -684.427438 where: bonds (distance) C4'-P energy: -117.047 bonds (distance) P-C4' energy: -114.296 flat angles C4'-P-C4' energy: -149.151 flat angles P-C4'-P energy: -99.162 tors. eta vs tors. theta energy: -204.771 Dist. restrs. and SS energy: 3.705 (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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2355.377860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.138204 (E_RNA) where: Base-Base interactions energy: -1703.009 where: short stacking energy: -698.626 Base-Backbone interact. energy: 0.489 local terms energy: -656.618118 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -100.818 flat angles C4'-P-C4' energy: -142.617 flat angles P-C4'-P energy: -99.946 tors. eta vs tors. theta energy: -196.060 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2312.716630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.716630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.406047 (E_RNA) where: Base-Base interactions energy: -1654.551 where: short stacking energy: -688.450 Base-Backbone interact. energy: -1.579 local terms energy: -660.275911 where: bonds (distance) C4'-P energy: -112.791 bonds (distance) P-C4' energy: -124.007 flat angles C4'-P-C4' energy: -138.442 flat angles P-C4'-P energy: -93.581 tors. eta vs tors. theta energy: -191.455 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2301.182754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.182754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.477599 (E_RNA) where: Base-Base interactions energy: -1657.438 where: short stacking energy: -669.606 Base-Backbone interact. energy: -1.961 local terms energy: -646.078860 where: bonds (distance) C4'-P energy: -109.061 bonds (distance) P-C4' energy: -113.294 flat angles C4'-P-C4' energy: -132.030 flat angles P-C4'-P energy: -84.442 tors. eta vs tors. theta energy: -207.253 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2145.413372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.413372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.105225 (E_RNA) where: Base-Base interactions energy: -1557.951 where: short stacking energy: -632.333 Base-Backbone interact. energy: -1.689 local terms energy: -590.465545 where: bonds (distance) C4'-P energy: -114.623 bonds (distance) P-C4' energy: -101.152 flat angles C4'-P-C4' energy: -113.115 flat angles P-C4'-P energy: -78.204 tors. eta vs tors. theta energy: -183.371 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2121.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.905634 (E_RNA) where: Base-Base interactions energy: -1544.058 where: short stacking energy: -653.230 Base-Backbone interact. energy: -3.195 local terms energy: -580.653440 where: bonds (distance) C4'-P energy: -106.888 bonds (distance) P-C4' energy: -104.194 flat angles C4'-P-C4' energy: -124.394 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -190.369 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -2037.382597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.382597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.950473 (E_RNA) where: Base-Base interactions energy: -1478.537 where: short stacking energy: -581.542 Base-Backbone interact. energy: -2.414 local terms energy: -560.999280 where: bonds (distance) C4'-P energy: -92.364 bonds (distance) P-C4' energy: -104.805 flat angles C4'-P-C4' energy: -125.468 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -166.044 Dist. restrs. and SS energy: 4.568 (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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2572.823616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.823616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.535421 (E_RNA) where: Base-Base interactions energy: -1825.673 where: short stacking energy: -774.592 Base-Backbone interact. energy: -1.942 local terms energy: -746.919522 where: bonds (distance) C4'-P energy: -123.437 bonds (distance) P-C4' energy: -133.466 flat angles C4'-P-C4' energy: -161.404 flat angles P-C4'-P energy: -110.339 tors. eta vs tors. theta energy: -218.273 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2518.831729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.831729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.931164 (E_RNA) where: Base-Base interactions energy: -1807.000 where: short stacking energy: -741.908 Base-Backbone interact. energy: -1.216 local terms energy: -711.714721 where: bonds (distance) C4'-P energy: -116.792 bonds (distance) P-C4' energy: -125.042 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -106.949 tors. eta vs tors. theta energy: -217.463 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2442.238378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.238378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.107585 (E_RNA) where: Base-Base interactions energy: -1730.011 where: short stacking energy: -734.048 Base-Backbone interact. energy: -2.108 local terms energy: -714.988017 where: bonds (distance) C4'-P energy: -123.241 bonds (distance) P-C4' energy: -125.295 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -94.883 tors. eta vs tors. theta energy: -215.251 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2442.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.073914 (E_RNA) where: Base-Base interactions energy: -1765.138 where: short stacking energy: -726.582 Base-Backbone interact. energy: -2.679 local terms energy: -678.257093 where: bonds (distance) C4'-P energy: -101.433 bonds (distance) P-C4' energy: -115.360 flat angles C4'-P-C4' energy: -154.230 flat angles P-C4'-P energy: -99.860 tors. eta vs tors. theta energy: -207.375 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2323.394980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.394980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.412339 (E_RNA) where: Base-Base interactions energy: -1655.682 where: short stacking energy: -694.129 Base-Backbone interact. energy: -1.636 local terms energy: -670.094402 where: bonds (distance) C4'-P energy: -124.346 bonds (distance) P-C4' energy: -119.977 flat angles C4'-P-C4' energy: -142.385 flat angles P-C4'-P energy: -87.421 tors. eta vs tors. theta energy: -195.964 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2304.379049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.379049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.899599 (E_RNA) where: Base-Base interactions energy: -1667.741 where: short stacking energy: -689.577 Base-Backbone interact. energy: -0.763 local terms energy: -640.396202 where: bonds (distance) C4'-P energy: -103.064 bonds (distance) P-C4' energy: -105.501 flat angles C4'-P-C4' energy: -140.232 flat angles P-C4'-P energy: -81.900 tors. eta vs tors. theta energy: -209.700 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2274.538438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.538438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.304965 (E_RNA) where: Base-Base interactions energy: -1645.223 where: short stacking energy: -677.136 Base-Backbone interact. energy: -1.509 local terms energy: -633.573270 where: bonds (distance) C4'-P energy: -95.277 bonds (distance) P-C4' energy: -117.458 flat angles C4'-P-C4' energy: -134.907 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -198.630 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2149.755338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.755338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.677851 (E_RNA) where: Base-Base interactions energy: -1579.565 where: short stacking energy: -638.419 Base-Backbone interact. energy: -2.336 local terms energy: -574.777209 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -106.380 flat angles C4'-P-C4' energy: -119.518 flat angles P-C4'-P energy: -77.503 tors. eta vs tors. theta energy: -185.677 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2053.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.482550 (E_RNA) where: Base-Base interactions energy: -1514.097 where: short stacking energy: -609.610 Base-Backbone interact. energy: 1.978 local terms energy: -548.363091 where: bonds (distance) C4'-P energy: -83.512 bonds (distance) P-C4' energy: -92.367 flat angles C4'-P-C4' energy: -135.810 flat angles P-C4'-P energy: -71.562 tors. eta vs tors. theta energy: -165.112 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -2042.056410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.056410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.033888 (E_RNA) where: Base-Base interactions energy: -1499.757 where: short stacking energy: -583.017 Base-Backbone interact. energy: 2.084 local terms energy: -554.360968 where: bonds (distance) C4'-P energy: -101.353 bonds (distance) P-C4' energy: -90.063 flat angles C4'-P-C4' energy: -122.826 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -181.105 Dist. restrs. and SS energy: 9.977 (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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2556.888309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.888309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.091868 (E_RNA) where: Base-Base interactions energy: -1831.286 where: short stacking energy: -755.103 Base-Backbone interact. energy: -1.248 local terms energy: -726.557799 where: bonds (distance) C4'-P energy: -117.945 bonds (distance) P-C4' energy: -132.253 flat angles C4'-P-C4' energy: -146.105 flat angles P-C4'-P energy: -105.386 tors. eta vs tors. theta energy: -224.869 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2501.733019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.733019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.184933 (E_RNA) where: Base-Base interactions energy: -1785.478 where: short stacking energy: -720.741 Base-Backbone interact. energy: -2.923 local terms energy: -717.784302 where: bonds (distance) C4'-P energy: -118.192 bonds (distance) P-C4' energy: -136.018 flat angles C4'-P-C4' energy: -157.055 flat angles P-C4'-P energy: -98.770 tors. eta vs tors. theta energy: -207.749 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2452.858972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.858972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.879783 (E_RNA) where: Base-Base interactions energy: -1731.106 where: short stacking energy: -705.183 Base-Backbone interact. energy: -4.069 local terms energy: -721.704900 where: bonds (distance) C4'-P energy: -123.564 bonds (distance) P-C4' energy: -140.148 flat angles C4'-P-C4' energy: -151.563 flat angles P-C4'-P energy: -98.802 tors. eta vs tors. theta energy: -207.628 Dist. restrs. and SS energy: 4.021 (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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2438.104172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.104172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.379790 (E_RNA) where: Base-Base interactions energy: -1748.967 where: short stacking energy: -721.276 Base-Backbone interact. energy: -3.192 local terms energy: -689.220957 where: bonds (distance) C4'-P energy: -104.340 bonds (distance) P-C4' energy: -126.874 flat angles C4'-P-C4' energy: -141.219 flat angles P-C4'-P energy: -94.537 tors. eta vs tors. theta energy: -222.252 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2329.931798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.931798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.304932 (E_RNA) where: Base-Base interactions energy: -1649.986 where: short stacking energy: -680.759 Base-Backbone interact. energy: -2.463 local terms energy: -681.855982 where: bonds (distance) C4'-P energy: -112.877 bonds (distance) P-C4' energy: -118.216 flat angles C4'-P-C4' energy: -149.517 flat angles P-C4'-P energy: -95.424 tors. eta vs tors. theta energy: -205.822 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2320.105722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.105722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.419970 (E_RNA) where: Base-Base interactions energy: -1650.643 where: short stacking energy: -701.069 Base-Backbone interact. energy: -2.743 local terms energy: -672.033933 where: bonds (distance) C4'-P energy: -110.092 bonds (distance) P-C4' energy: -122.862 flat angles C4'-P-C4' energy: -137.518 flat angles P-C4'-P energy: -89.387 tors. eta vs tors. theta energy: -212.175 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2266.182469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.182469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.026006 (E_RNA) where: Base-Base interactions energy: -1647.939 where: short stacking energy: -674.461 Base-Backbone interact. energy: -1.258 local terms energy: -619.828687 where: bonds (distance) C4'-P energy: -97.377 bonds (distance) P-C4' energy: -118.408 flat angles C4'-P-C4' energy: -141.049 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -198.224 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2142.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.274022 (E_RNA) where: Base-Base interactions energy: -1559.955 where: short stacking energy: -640.408 Base-Backbone interact. energy: -2.134 local terms energy: -589.185085 where: bonds (distance) C4'-P energy: -80.046 bonds (distance) P-C4' energy: -100.874 flat angles C4'-P-C4' energy: -137.694 flat angles P-C4'-P energy: -81.229 tors. eta vs tors. theta energy: -189.342 Dist. restrs. and SS energy: 8.812 (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: 143 Temperature: 1.300000 Total energy: -2032.010313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.010313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.024767 (E_RNA) where: Base-Base interactions energy: -1456.576 where: short stacking energy: -571.359 Base-Backbone interact. energy: -3.167 local terms energy: -576.281096 where: bonds (distance) C4'-P energy: -119.838 bonds (distance) P-C4' energy: -121.682 flat angles C4'-P-C4' energy: -118.616 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -152.870 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -2054.312363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.312363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.448113 (E_RNA) where: Base-Base interactions energy: -1531.330 where: short stacking energy: -599.314 Base-Backbone interact. energy: 8.261 local terms energy: -538.379211 where: bonds (distance) C4'-P energy: -84.854 bonds (distance) P-C4' energy: -92.701 flat angles C4'-P-C4' energy: -128.786 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -177.777 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2575.784647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.784647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.465507 (E_RNA) where: Base-Base interactions energy: -1836.545 where: short stacking energy: -751.483 Base-Backbone interact. energy: -2.930 local terms energy: -741.990650 where: bonds (distance) C4'-P energy: -132.470 bonds (distance) P-C4' energy: -133.563 flat angles C4'-P-C4' energy: -159.680 flat angles P-C4'-P energy: -103.433 tors. eta vs tors. theta energy: -212.844 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2522.921244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.921244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.707265 (E_RNA) where: Base-Base interactions energy: -1817.023 where: short stacking energy: -758.324 Base-Backbone interact. energy: -2.406 local terms energy: -707.278429 where: bonds (distance) C4'-P energy: -116.967 bonds (distance) P-C4' energy: -121.421 flat angles C4'-P-C4' energy: -156.036 flat angles P-C4'-P energy: -100.534 tors. eta vs tors. theta energy: -212.320 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2420.950551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.950551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.029000 (E_RNA) where: Base-Base interactions energy: -1727.294 where: short stacking energy: -695.477 Base-Backbone interact. energy: -0.888 local terms energy: -694.846643 where: bonds (distance) C4'-P energy: -108.474 bonds (distance) P-C4' energy: -116.768 flat angles C4'-P-C4' energy: -151.594 flat angles P-C4'-P energy: -105.920 tors. eta vs tors. theta energy: -212.091 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2418.731238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.731238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.784990 (E_RNA) where: Base-Base interactions energy: -1734.026 where: short stacking energy: -738.365 Base-Backbone interact. energy: -1.190 local terms energy: -686.569021 where: bonds (distance) C4'-P energy: -97.912 bonds (distance) P-C4' energy: -123.359 flat angles C4'-P-C4' energy: -142.617 flat angles P-C4'-P energy: -97.591 tors. eta vs tors. theta energy: -225.089 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2381.888623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.888623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.502282 (E_RNA) where: Base-Base interactions energy: -1707.844 where: short stacking energy: -715.028 Base-Backbone interact. energy: -4.063 local terms energy: -672.595628 where: bonds (distance) C4'-P energy: -114.933 bonds (distance) P-C4' energy: -102.495 flat angles C4'-P-C4' energy: -143.078 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -218.283 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2263.108488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.108488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.277383 (E_RNA) where: Base-Base interactions energy: -1615.883 where: short stacking energy: -667.167 Base-Backbone interact. energy: 0.696 local terms energy: -654.090944 where: bonds (distance) C4'-P energy: -109.199 bonds (distance) P-C4' energy: -118.611 flat angles C4'-P-C4' energy: -122.780 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -200.322 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2217.460241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.460241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.652091 (E_RNA) where: Base-Base interactions energy: -1587.030 where: short stacking energy: -649.116 Base-Backbone interact. energy: -3.457 local terms energy: -635.165631 where: bonds (distance) C4'-P energy: -109.614 bonds (distance) P-C4' energy: -105.731 flat angles C4'-P-C4' energy: -136.411 flat angles P-C4'-P energy: -89.920 tors. eta vs tors. theta energy: -193.488 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2219.446324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.446324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.080186 (E_RNA) where: Base-Base interactions energy: -1632.736 where: short stacking energy: -679.654 Base-Backbone interact. energy: -2.080 local terms energy: -591.263743 where: bonds (distance) C4'-P energy: -88.997 bonds (distance) P-C4' energy: -97.893 flat angles C4'-P-C4' energy: -134.277 flat angles P-C4'-P energy: -70.270 tors. eta vs tors. theta energy: -199.826 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2071.834149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.834149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.763273 (E_RNA) where: Base-Base interactions energy: -1523.666 where: short stacking energy: -615.955 Base-Backbone interact. energy: -2.549 local terms energy: -551.548347 where: bonds (distance) C4'-P energy: -92.315 bonds (distance) P-C4' energy: -109.156 flat angles C4'-P-C4' energy: -102.568 flat angles P-C4'-P energy: -75.816 tors. eta vs tors. theta energy: -171.692 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -2083.179719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.179719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.570706 (E_RNA) where: Base-Base interactions energy: -1503.677 where: short stacking energy: -607.524 Base-Backbone interact. energy: -2.645 local terms energy: -583.247974 where: bonds (distance) C4'-P energy: -96.096 bonds (distance) P-C4' energy: -100.925 flat angles C4'-P-C4' energy: -120.652 flat angles P-C4'-P energy: -83.427 tors. eta vs tors. theta energy: -182.148 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2576.265827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.265827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.740525 (E_RNA) where: Base-Base interactions energy: -1856.274 where: short stacking energy: -759.395 Base-Backbone interact. energy: -1.821 local terms energy: -721.645873 where: bonds (distance) C4'-P energy: -139.325 bonds (distance) P-C4' energy: -130.316 flat angles C4'-P-C4' energy: -153.288 flat angles P-C4'-P energy: -83.526 tors. eta vs tors. theta energy: -215.191 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2497.704773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.704773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.179966 (E_RNA) where: Base-Base interactions energy: -1803.210 where: short stacking energy: -745.873 Base-Backbone interact. energy: 2.643 local terms energy: -700.613581 where: bonds (distance) C4'-P energy: -123.089 bonds (distance) P-C4' energy: -132.851 flat angles C4'-P-C4' energy: -134.444 flat angles P-C4'-P energy: -99.735 tors. eta vs tors. theta energy: -210.495 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2427.028099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.028099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.957254 (E_RNA) where: Base-Base interactions energy: -1759.660 where: short stacking energy: -713.829 Base-Backbone interact. energy: -2.331 local terms energy: -669.965826 where: bonds (distance) C4'-P energy: -108.645 bonds (distance) P-C4' energy: -117.143 flat angles C4'-P-C4' energy: -146.288 flat angles P-C4'-P energy: -101.063 tors. eta vs tors. theta energy: -196.827 Dist. restrs. and SS energy: 4.929 (S_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: -2395.989923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.989923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.918201 (E_RNA) where: Base-Base interactions energy: -1735.383 where: short stacking energy: -736.900 Base-Backbone interact. energy: -4.438 local terms energy: -660.097388 where: bonds (distance) C4'-P energy: -93.314 bonds (distance) P-C4' energy: -101.386 flat angles C4'-P-C4' energy: -142.275 flat angles P-C4'-P energy: -107.103 tors. eta vs tors. theta energy: -216.020 Dist. restrs. and SS energy: 3.928 (S_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: 145 Temperature: 1.100000 Total energy: -2346.291884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.291884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.170439 (E_RNA) where: Base-Base interactions energy: -1703.308 where: short stacking energy: -726.729 Base-Backbone interact. energy: -2.317 local terms energy: -644.545675 where: bonds (distance) C4'-P energy: -94.265 bonds (distance) P-C4' energy: -106.891 flat angles C4'-P-C4' energy: -148.338 flat angles P-C4'-P energy: -88.444 tors. eta vs tors. theta energy: -206.607 Dist. restrs. and SS energy: 3.879 (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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2276.862217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.862217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.453142 (E_RNA) where: Base-Base interactions energy: -1642.179 where: short stacking energy: -668.803 Base-Backbone interact. energy: -1.497 local terms energy: -640.776364 where: bonds (distance) C4'-P energy: -114.169 bonds (distance) P-C4' energy: -113.593 flat angles C4'-P-C4' energy: -127.277 flat angles P-C4'-P energy: -87.038 tors. eta vs tors. theta energy: -198.699 Dist. restrs. and SS energy: 7.591 (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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2237.521330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.521330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.133884 (E_RNA) where: Base-Base interactions energy: -1614.354 where: short stacking energy: -671.460 Base-Backbone interact. energy: -4.630 local terms energy: -627.149782 where: bonds (distance) C4'-P energy: -104.618 bonds (distance) P-C4' energy: -118.809 flat angles C4'-P-C4' energy: -126.071 flat angles P-C4'-P energy: -79.658 tors. eta vs tors. theta energy: -197.994 Dist. restrs. and SS energy: 8.613 (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: 145 Temperature: 1.250000 Total energy: -2257.614333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.614333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.800422 (E_RNA) where: Base-Base interactions energy: -1624.537 where: short stacking energy: -666.381 Base-Backbone interact. energy: -1.117 local terms energy: -636.146388 where: bonds (distance) C4'-P energy: -110.828 bonds (distance) P-C4' energy: -114.080 flat angles C4'-P-C4' energy: -124.932 flat angles P-C4'-P energy: -86.645 tors. eta vs tors. theta energy: -199.661 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2092.685440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.685440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.845839 (E_RNA) where: Base-Base interactions energy: -1531.374 where: short stacking energy: -625.645 Base-Backbone interact. energy: -1.414 local terms energy: -566.057687 where: bonds (distance) C4'-P energy: -97.670 bonds (distance) P-C4' energy: -86.966 flat angles C4'-P-C4' energy: -116.720 flat angles P-C4'-P energy: -82.191 tors. eta vs tors. theta energy: -182.510 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -2055.918675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.918675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.982469 (E_RNA) where: Base-Base interactions energy: -1518.052 where: short stacking energy: -608.019 Base-Backbone interact. energy: -1.874 local terms energy: -549.056212 where: bonds (distance) C4'-P energy: -89.847 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -132.011 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -183.603 Dist. restrs. and SS energy: 13.064 (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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2550.777514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.777514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.657783 (E_RNA) where: Base-Base interactions energy: -1799.262 where: short stacking energy: -747.860 Base-Backbone interact. energy: -2.148 local terms energy: -753.248040 where: bonds (distance) C4'-P energy: -129.818 bonds (distance) P-C4' energy: -141.977 flat angles C4'-P-C4' energy: -155.169 flat angles P-C4'-P energy: -105.917 tors. eta vs tors. theta energy: -220.367 Dist. restrs. and SS energy: 3.880 (S_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: 146 Temperature: 0.950000 Total energy: -2504.315922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.315922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.765280 (E_RNA) where: Base-Base interactions energy: -1797.305 where: short stacking energy: -740.180 Base-Backbone interact. energy: -2.026 local terms energy: -708.433848 where: bonds (distance) C4'-P energy: -122.339 bonds (distance) P-C4' energy: -116.202 flat angles C4'-P-C4' energy: -157.853 flat angles P-C4'-P energy: -98.585 tors. eta vs tors. theta energy: -213.455 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2420.350474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.350474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.476327 (E_RNA) where: Base-Base interactions energy: -1719.040 where: short stacking energy: -719.232 Base-Backbone interact. energy: -1.757 local terms energy: -708.678809 where: bonds (distance) C4'-P energy: -115.991 bonds (distance) P-C4' energy: -133.528 flat angles C4'-P-C4' energy: -148.545 flat angles P-C4'-P energy: -99.324 tors. eta vs tors. theta energy: -211.290 Dist. restrs. and SS energy: 9.126 (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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2444.834127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.834127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.803113 (E_RNA) where: Base-Base interactions energy: -1747.529 where: short stacking energy: -740.190 Base-Backbone interact. energy: -1.753 local terms energy: -698.521053 where: bonds (distance) C4'-P energy: -126.435 bonds (distance) P-C4' energy: -109.800 flat angles C4'-P-C4' energy: -154.846 flat angles P-C4'-P energy: -84.509 tors. eta vs tors. theta energy: -222.931 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2348.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.665679 (E_RNA) where: Base-Base interactions energy: -1680.552 where: short stacking energy: -708.888 Base-Backbone interact. energy: 0.624 local terms energy: -671.737250 where: bonds (distance) C4'-P energy: -122.736 bonds (distance) P-C4' energy: -115.704 flat angles C4'-P-C4' energy: -136.899 flat angles P-C4'-P energy: -93.464 tors. eta vs tors. theta energy: -202.934 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2291.117678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.117678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.512603 (E_RNA) where: Base-Base interactions energy: -1630.024 where: short stacking energy: -689.714 Base-Backbone interact. energy: -0.773 local terms energy: -666.715784 where: bonds (distance) C4'-P energy: -122.992 bonds (distance) P-C4' energy: -122.629 flat angles C4'-P-C4' energy: -129.306 flat angles P-C4'-P energy: -85.391 tors. eta vs tors. theta energy: -206.397 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2288.068863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.068863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.556450 (E_RNA) where: Base-Base interactions energy: -1647.064 where: short stacking energy: -668.731 Base-Backbone interact. energy: -0.728 local terms energy: -643.764150 where: bonds (distance) C4'-P energy: -104.651 bonds (distance) P-C4' energy: -122.102 flat angles C4'-P-C4' energy: -140.583 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -194.973 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2180.416515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.416515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.178498 (E_RNA) where: Base-Base interactions energy: -1536.488 where: short stacking energy: -622.255 Base-Backbone interact. energy: -4.813 local terms energy: -642.877509 where: bonds (distance) C4'-P energy: -104.991 bonds (distance) P-C4' energy: -106.605 flat angles C4'-P-C4' energy: -140.927 flat angles P-C4'-P energy: -85.521 tors. eta vs tors. theta energy: -204.833 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2082.769846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.769846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.192707 (E_RNA) where: Base-Base interactions energy: -1485.188 where: short stacking energy: -607.217 Base-Backbone interact. energy: -3.562 local terms energy: -600.442823 where: bonds (distance) C4'-P energy: -103.488 bonds (distance) P-C4' energy: -108.705 flat angles C4'-P-C4' energy: -132.329 flat angles P-C4'-P energy: -83.816 tors. eta vs tors. theta energy: -172.105 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -2012.114579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.114579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.664492 (E_RNA) where: Base-Base interactions energy: -1469.134 where: short stacking energy: -581.674 Base-Backbone interact. energy: -2.973 local terms energy: -546.556893 where: bonds (distance) C4'-P energy: -90.878 bonds (distance) P-C4' energy: -94.818 flat angles C4'-P-C4' energy: -122.201 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -162.389 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2593.701286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.701286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.960618 (E_RNA) where: Base-Base interactions energy: -1839.762 where: short stacking energy: -774.895 Base-Backbone interact. energy: 0.424 local terms energy: -760.623246 where: bonds (distance) C4'-P energy: -128.587 bonds (distance) P-C4' energy: -140.161 flat angles C4'-P-C4' energy: -162.243 flat angles P-C4'-P energy: -104.994 tors. eta vs tors. theta energy: -224.639 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2504.661402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.661402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.366019 (E_RNA) where: Base-Base interactions energy: -1804.059 where: short stacking energy: -768.353 Base-Backbone interact. energy: -2.204 local terms energy: -701.102820 where: bonds (distance) C4'-P energy: -109.744 bonds (distance) P-C4' energy: -124.535 flat angles C4'-P-C4' energy: -154.688 flat angles P-C4'-P energy: -99.286 tors. eta vs tors. theta energy: -212.851 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: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2417.547196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.547196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.682106 (E_RNA) where: Base-Base interactions energy: -1737.052 where: short stacking energy: -715.723 Base-Backbone interact. energy: -4.524 local terms energy: -680.106127 where: bonds (distance) C4'-P energy: -118.323 bonds (distance) P-C4' energy: -121.050 flat angles C4'-P-C4' energy: -147.476 flat angles P-C4'-P energy: -82.731 tors. eta vs tors. theta energy: -210.525 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2375.510272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.510272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.235768 (E_RNA) where: Base-Base interactions energy: -1713.662 where: short stacking energy: -695.864 Base-Backbone interact. energy: -3.675 local terms energy: -662.899021 where: bonds (distance) C4'-P energy: -105.069 bonds (distance) P-C4' energy: -112.910 flat angles C4'-P-C4' energy: -141.955 flat angles P-C4'-P energy: -95.681 tors. eta vs tors. theta energy: -207.284 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2388.549784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.549784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.568554 (E_RNA) where: Base-Base interactions energy: -1697.985 where: short stacking energy: -710.755 Base-Backbone interact. energy: -2.485 local terms energy: -692.097942 where: bonds (distance) C4'-P energy: -118.476 bonds (distance) P-C4' energy: -133.268 flat angles C4'-P-C4' energy: -140.593 flat angles P-C4'-P energy: -95.836 tors. eta vs tors. theta energy: -203.926 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2334.720581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.720581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.543903 (E_RNA) where: Base-Base interactions energy: -1662.445 where: short stacking energy: -677.907 Base-Backbone interact. energy: -4.323 local terms energy: -669.776375 where: bonds (distance) C4'-P energy: -107.774 bonds (distance) P-C4' energy: -119.194 flat angles C4'-P-C4' energy: -148.542 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -204.613 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2233.237063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.237063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.629028 (E_RNA) where: Base-Base interactions energy: -1613.586 where: short stacking energy: -662.051 Base-Backbone interact. energy: 0.686 local terms energy: -634.729199 where: bonds (distance) C4'-P energy: -109.189 bonds (distance) P-C4' energy: -103.039 flat angles C4'-P-C4' energy: -134.587 flat angles P-C4'-P energy: -90.439 tors. eta vs tors. theta energy: -197.476 Dist. restrs. and SS energy: 14.392 (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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2177.256302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.256302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.033809 (E_RNA) where: Base-Base interactions energy: -1588.692 where: short stacking energy: -655.824 Base-Backbone interact. energy: -3.006 local terms energy: -590.335238 where: bonds (distance) C4'-P energy: -92.332 bonds (distance) P-C4' energy: -112.349 flat angles C4'-P-C4' energy: -128.571 flat angles P-C4'-P energy: -77.185 tors. eta vs tors. theta energy: -179.898 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2022.103426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.103426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.042129 (E_RNA) where: Base-Base interactions energy: -1467.402 where: short stacking energy: -583.056 Base-Backbone interact. energy: -0.880 local terms energy: -561.759827 where: bonds (distance) C4'-P energy: -95.356 bonds (distance) P-C4' energy: -115.777 flat angles C4'-P-C4' energy: -120.476 flat angles P-C4'-P energy: -69.266 tors. eta vs tors. theta energy: -160.886 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -2061.955053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.955053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.266409 (E_RNA) where: Base-Base interactions energy: -1494.687 where: short stacking energy: -615.610 Base-Backbone interact. energy: -2.479 local terms energy: -570.100656 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -100.131 flat angles C4'-P-C4' energy: -122.767 flat angles P-C4'-P energy: -79.581 tors. eta vs tors. theta energy: -181.106 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2562.716251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.079365 (E_RNA) where: Base-Base interactions energy: -1825.793 where: short stacking energy: -755.696 Base-Backbone interact. energy: -3.313 local terms energy: -737.973241 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -133.690 flat angles C4'-P-C4' energy: -151.936 flat angles P-C4'-P energy: -109.005 tors. eta vs tors. theta energy: -216.394 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2488.003446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.003446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.058148 (E_RNA) where: Base-Base interactions energy: -1768.299 where: short stacking energy: -732.750 Base-Backbone interact. energy: -1.223 local terms energy: -724.536284 where: bonds (distance) C4'-P energy: -118.705 bonds (distance) P-C4' energy: -132.034 flat angles C4'-P-C4' energy: -150.791 flat angles P-C4'-P energy: -107.853 tors. eta vs tors. theta energy: -215.153 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2445.229922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.229922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.408104 (E_RNA) where: Base-Base interactions energy: -1738.123 where: short stacking energy: -710.279 Base-Backbone interact. energy: -1.746 local terms energy: -709.539337 where: bonds (distance) C4'-P energy: -131.019 bonds (distance) P-C4' energy: -132.236 flat angles C4'-P-C4' energy: -148.056 flat angles P-C4'-P energy: -90.898 tors. eta vs tors. theta energy: -207.330 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2391.062180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.062180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.853724 (E_RNA) where: Base-Base interactions energy: -1712.908 where: short stacking energy: -739.371 Base-Backbone interact. energy: -1.312 local terms energy: -680.634142 where: bonds (distance) C4'-P energy: -109.326 bonds (distance) P-C4' energy: -105.209 flat angles C4'-P-C4' energy: -155.989 flat angles P-C4'-P energy: -89.226 tors. eta vs tors. theta energy: -220.884 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2369.345459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.345459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.003635 (E_RNA) where: Base-Base interactions energy: -1709.782 where: short stacking energy: -712.007 Base-Backbone interact. energy: -1.446 local terms energy: -660.776454 where: bonds (distance) C4'-P energy: -121.870 bonds (distance) P-C4' energy: -112.941 flat angles C4'-P-C4' energy: -140.970 flat angles P-C4'-P energy: -81.976 tors. eta vs tors. theta energy: -203.019 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2319.962581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.962581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.071272 (E_RNA) where: Base-Base interactions energy: -1679.328 where: short stacking energy: -683.683 Base-Backbone interact. energy: 0.105 local terms energy: -643.848285 where: bonds (distance) C4'-P energy: -93.490 bonds (distance) P-C4' energy: -115.169 flat angles C4'-P-C4' energy: -142.076 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -207.017 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2242.372777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.372777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.985357 (E_RNA) where: Base-Base interactions energy: -1603.856 where: short stacking energy: -681.878 Base-Backbone interact. energy: -2.871 local terms energy: -641.257511 where: bonds (distance) C4'-P energy: -96.405 bonds (distance) P-C4' energy: -119.763 flat angles C4'-P-C4' energy: -132.203 flat angles P-C4'-P energy: -82.367 tors. eta vs tors. theta energy: -210.519 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2187.743322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.743322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.745251 (E_RNA) where: Base-Base interactions energy: -1587.413 where: short stacking energy: -649.915 Base-Backbone interact. energy: 2.362 local terms energy: -610.694275 where: bonds (distance) C4'-P energy: -114.715 bonds (distance) P-C4' energy: -102.148 flat angles C4'-P-C4' energy: -129.709 flat angles P-C4'-P energy: -75.787 tors. eta vs tors. theta energy: -188.335 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2051.637934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.637934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.229753 (E_RNA) where: Base-Base interactions energy: -1475.492 where: short stacking energy: -615.901 Base-Backbone interact. energy: -0.209 local terms energy: -582.529452 where: bonds (distance) C4'-P energy: -80.139 bonds (distance) P-C4' energy: -110.792 flat angles C4'-P-C4' energy: -126.291 flat angles P-C4'-P energy: -84.420 tors. eta vs tors. theta energy: -180.889 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1956.030059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.030059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.433439 (E_RNA) where: Base-Base interactions energy: -1392.168 where: short stacking energy: -576.365 Base-Backbone interact. energy: 1.350 local terms energy: -579.615009 where: bonds (distance) C4'-P energy: -87.084 bonds (distance) P-C4' energy: -119.754 flat angles C4'-P-C4' energy: -122.578 flat angles P-C4'-P energy: -70.047 tors. eta vs tors. theta energy: -180.152 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2561.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.572037 (E_RNA) where: Base-Base interactions energy: -1816.804 where: short stacking energy: -747.589 Base-Backbone interact. energy: -5.081 local terms energy: -742.687304 where: bonds (distance) C4'-P energy: -135.249 bonds (distance) P-C4' energy: -130.081 flat angles C4'-P-C4' energy: -159.509 flat angles P-C4'-P energy: -106.373 tors. eta vs tors. theta energy: -211.475 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2481.986470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.986470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.626812 (E_RNA) where: Base-Base interactions energy: -1771.640 where: short stacking energy: -756.419 Base-Backbone interact. energy: -3.431 local terms energy: -711.555993 where: bonds (distance) C4'-P energy: -118.847 bonds (distance) P-C4' energy: -127.021 flat angles C4'-P-C4' energy: -155.412 flat angles P-C4'-P energy: -98.094 tors. eta vs tors. theta energy: -212.181 Dist. restrs. and SS energy: 4.640 (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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2467.683244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.683244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.540814 (E_RNA) where: Base-Base interactions energy: -1758.518 where: short stacking energy: -738.182 Base-Backbone interact. energy: -0.090 local terms energy: -713.932632 where: bonds (distance) C4'-P energy: -119.419 bonds (distance) P-C4' energy: -139.224 flat angles C4'-P-C4' energy: -146.920 flat angles P-C4'-P energy: -100.438 tors. eta vs tors. theta energy: -207.931 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2424.255196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.255196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.797187 (E_RNA) where: Base-Base interactions energy: -1743.943 where: short stacking energy: -723.887 Base-Backbone interact. energy: -2.257 local terms energy: -681.597649 where: bonds (distance) C4'-P energy: -125.977 bonds (distance) P-C4' energy: -115.897 flat angles C4'-P-C4' energy: -148.767 flat angles P-C4'-P energy: -87.186 tors. eta vs tors. theta energy: -203.770 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2349.645134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.645134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.101250 (E_RNA) where: Base-Base interactions energy: -1690.695 where: short stacking energy: -696.686 Base-Backbone interact. energy: -3.183 local terms energy: -659.222605 where: bonds (distance) C4'-P energy: -121.144 bonds (distance) P-C4' energy: -126.611 flat angles C4'-P-C4' energy: -129.224 flat angles P-C4'-P energy: -79.313 tors. eta vs tors. theta energy: -202.930 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2349.520606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.520606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.893774 (E_RNA) where: Base-Base interactions energy: -1659.826 where: short stacking energy: -681.086 Base-Backbone interact. energy: 2.131 local terms energy: -694.199013 where: bonds (distance) C4'-P energy: -121.998 bonds (distance) P-C4' energy: -120.339 flat angles C4'-P-C4' energy: -140.741 flat angles P-C4'-P energy: -102.972 tors. eta vs tors. theta energy: -208.148 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2228.627968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.627968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.025607 (E_RNA) where: Base-Base interactions energy: -1612.385 where: short stacking energy: -654.956 Base-Backbone interact. energy: 0.173 local terms energy: -619.813566 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -115.707 flat angles C4'-P-C4' energy: -139.560 flat angles P-C4'-P energy: -88.022 tors. eta vs tors. theta energy: -192.197 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2178.848735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.848735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.269417 (E_RNA) where: Base-Base interactions energy: -1566.392 where: short stacking energy: -648.478 Base-Backbone interact. energy: 0.233 local terms energy: -625.110873 where: bonds (distance) C4'-P energy: -106.680 bonds (distance) P-C4' energy: -115.516 flat angles C4'-P-C4' energy: -121.215 flat angles P-C4'-P energy: -91.310 tors. eta vs tors. theta energy: -190.390 Dist. restrs. and SS energy: 12.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2151.474304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.474304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.639784 (E_RNA) where: Base-Base interactions energy: -1569.532 where: short stacking energy: -634.913 Base-Backbone interact. energy: -4.486 local terms energy: -581.622591 where: bonds (distance) C4'-P energy: -100.268 bonds (distance) P-C4' energy: -89.923 flat angles C4'-P-C4' energy: -130.047 flat angles P-C4'-P energy: -74.494 tors. eta vs tors. theta energy: -186.890 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -2007.907070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.257632 (E_RNA) where: Base-Base interactions energy: -1459.959 where: short stacking energy: -600.302 Base-Backbone interact. energy: -1.494 local terms energy: -549.805242 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -132.353 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -178.594 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2554.516218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.516218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.390278 (E_RNA) where: Base-Base interactions energy: -1845.835 where: short stacking energy: -761.298 Base-Backbone interact. energy: -1.231 local terms energy: -710.324221 where: bonds (distance) C4'-P energy: -115.152 bonds (distance) P-C4' energy: -132.686 flat angles C4'-P-C4' energy: -154.041 flat angles P-C4'-P energy: -101.520 tors. eta vs tors. theta energy: -206.926 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2484.446738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.446738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.529699 (E_RNA) where: Base-Base interactions energy: -1790.982 where: short stacking energy: -743.879 Base-Backbone interact. energy: -0.651 local terms energy: -695.896763 where: bonds (distance) C4'-P energy: -128.004 bonds (distance) P-C4' energy: -117.196 flat angles C4'-P-C4' energy: -143.318 flat angles P-C4'-P energy: -91.357 tors. eta vs tors. theta energy: -216.021 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2459.140514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.140514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.196223 (E_RNA) where: Base-Base interactions energy: -1776.502 where: short stacking energy: -718.876 Base-Backbone interact. energy: -0.806 local terms energy: -684.887738 where: bonds (distance) C4'-P energy: -115.550 bonds (distance) P-C4' energy: -116.274 flat angles C4'-P-C4' energy: -144.792 flat angles P-C4'-P energy: -95.466 tors. eta vs tors. theta energy: -212.806 Dist. restrs. and SS energy: 3.056 (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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2428.986203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.986203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.117207 (E_RNA) where: Base-Base interactions energy: -1713.914 where: short stacking energy: -695.809 Base-Backbone interact. energy: -3.896 local terms energy: -713.306898 where: bonds (distance) C4'-P energy: -120.958 bonds (distance) P-C4' energy: -128.788 flat angles C4'-P-C4' energy: -148.978 flat angles P-C4'-P energy: -108.960 tors. eta vs tors. theta energy: -205.622 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2352.901368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.901368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.271441 (E_RNA) where: Base-Base interactions energy: -1702.364 where: short stacking energy: -704.689 Base-Backbone interact. energy: -4.627 local terms energy: -649.280131 where: bonds (distance) C4'-P energy: -118.473 bonds (distance) P-C4' energy: -100.639 flat angles C4'-P-C4' energy: -140.130 flat angles P-C4'-P energy: -90.321 tors. eta vs tors. theta energy: -199.716 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2388.915482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.915482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.847949 (E_RNA) where: Base-Base interactions energy: -1705.650 where: short stacking energy: -702.402 Base-Backbone interact. energy: 0.211 local terms energy: -687.409400 where: bonds (distance) C4'-P energy: -127.503 bonds (distance) P-C4' energy: -109.989 flat angles C4'-P-C4' energy: -151.926 flat angles P-C4'-P energy: -91.852 tors. eta vs tors. theta energy: -206.139 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2240.703058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.703058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.566767 (E_RNA) where: Base-Base interactions energy: -1607.342 where: short stacking energy: -667.504 Base-Backbone interact. energy: -1.208 local terms energy: -636.016601 where: bonds (distance) C4'-P energy: -110.650 bonds (distance) P-C4' energy: -113.140 flat angles C4'-P-C4' energy: -132.818 flat angles P-C4'-P energy: -75.160 tors. eta vs tors. theta energy: -204.249 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2201.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.682054 (E_RNA) where: Base-Base interactions energy: -1578.247 where: short stacking energy: -646.832 Base-Backbone interact. energy: 1.301 local terms energy: -631.735809 where: bonds (distance) C4'-P energy: -106.144 bonds (distance) P-C4' energy: -110.385 flat angles C4'-P-C4' energy: -133.742 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -189.964 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2095.574792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.574792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.719628 (E_RNA) where: Base-Base interactions energy: -1484.819 where: short stacking energy: -621.089 Base-Backbone interact. energy: -0.465 local terms energy: -616.435002 where: bonds (distance) C4'-P energy: -110.777 bonds (distance) P-C4' energy: -108.520 flat angles C4'-P-C4' energy: -133.179 flat angles P-C4'-P energy: -91.347 tors. eta vs tors. theta energy: -172.612 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -2031.748714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.748714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.007667 (E_RNA) where: Base-Base interactions energy: -1467.415 where: short stacking energy: -608.005 Base-Backbone interact. energy: 5.591 local terms energy: -579.183857 where: bonds (distance) C4'-P energy: -103.880 bonds (distance) P-C4' energy: -99.834 flat angles C4'-P-C4' energy: -116.961 flat angles P-C4'-P energy: -81.925 tors. eta vs tors. theta energy: -176.585 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2562.803812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.803812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.413021 (E_RNA) where: Base-Base interactions energy: -1847.713 where: short stacking energy: -739.444 Base-Backbone interact. energy: -0.902 local terms energy: -717.798241 where: bonds (distance) C4'-P energy: -136.075 bonds (distance) P-C4' energy: -123.700 flat angles C4'-P-C4' energy: -151.878 flat angles P-C4'-P energy: -95.372 tors. eta vs tors. theta energy: -210.772 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2489.373221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.373221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.139917 (E_RNA) where: Base-Base interactions energy: -1784.893 where: short stacking energy: -744.302 Base-Backbone interact. energy: 0.791 local terms energy: -709.038207 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -125.512 flat angles C4'-P-C4' energy: -155.083 flat angles P-C4'-P energy: -100.863 tors. eta vs tors. theta energy: -213.365 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2452.834483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.834483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.942713 (E_RNA) where: Base-Base interactions energy: -1771.943 where: short stacking energy: -719.770 Base-Backbone interact. energy: -0.110 local terms energy: -684.889596 where: bonds (distance) C4'-P energy: -131.197 bonds (distance) P-C4' energy: -117.723 flat angles C4'-P-C4' energy: -137.360 flat angles P-C4'-P energy: -95.391 tors. eta vs tors. theta energy: -203.219 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2418.039455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.039455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.210512 (E_RNA) where: Base-Base interactions energy: -1743.583 where: short stacking energy: -731.701 Base-Backbone interact. energy: -2.878 local terms energy: -674.748690 where: bonds (distance) C4'-P energy: -96.251 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -146.850 flat angles P-C4'-P energy: -91.342 tors. eta vs tors. theta energy: -207.765 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2356.047790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.047790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.452788 (E_RNA) where: Base-Base interactions energy: -1694.800 where: short stacking energy: -723.764 Base-Backbone interact. energy: -2.091 local terms energy: -662.562420 where: bonds (distance) C4'-P energy: -112.909 bonds (distance) P-C4' energy: -105.649 flat angles C4'-P-C4' energy: -138.316 flat angles P-C4'-P energy: -91.200 tors. eta vs tors. theta energy: -214.489 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: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2286.846322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.846322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.141292 (E_RNA) where: Base-Base interactions energy: -1658.277 where: short stacking energy: -669.955 Base-Backbone interact. energy: 2.098 local terms energy: -635.963021 where: bonds (distance) C4'-P energy: -110.474 bonds (distance) P-C4' energy: -122.628 flat angles C4'-P-C4' energy: -132.942 flat angles P-C4'-P energy: -81.437 tors. eta vs tors. theta energy: -188.482 Dist. restrs. and SS energy: 5.295 (S_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: 151 Temperature: 1.200000 Total energy: -2219.495402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.495402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.547269 (E_RNA) where: Base-Base interactions energy: -1595.401 where: short stacking energy: -653.479 Base-Backbone interact. energy: 2.639 local terms energy: -631.784564 where: bonds (distance) C4'-P energy: -113.360 bonds (distance) P-C4' energy: -116.761 flat angles C4'-P-C4' energy: -129.628 flat angles P-C4'-P energy: -76.679 tors. eta vs tors. theta energy: -195.356 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2097.789369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.789369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.289186 (E_RNA) where: Base-Base interactions energy: -1499.535 where: short stacking energy: -587.629 Base-Backbone interact. energy: -2.492 local terms energy: -601.261915 where: bonds (distance) C4'-P energy: -112.847 bonds (distance) P-C4' energy: -102.925 flat angles C4'-P-C4' energy: -128.274 flat angles P-C4'-P energy: -78.588 tors. eta vs tors. theta energy: -178.628 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2110.050587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.050587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.313592 (E_RNA) where: Base-Base interactions energy: -1542.539 where: short stacking energy: -650.797 Base-Backbone interact. energy: 0.142 local terms energy: -571.917149 where: bonds (distance) C4'-P energy: -84.188 bonds (distance) P-C4' energy: -111.828 flat angles C4'-P-C4' energy: -118.100 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -191.042 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -2062.818743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.818743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.165286 (E_RNA) where: Base-Base interactions energy: -1490.755 where: short stacking energy: -579.422 Base-Backbone interact. energy: -4.627 local terms energy: -572.783060 where: bonds (distance) C4'-P energy: -109.668 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -134.632 flat angles P-C4'-P energy: -75.472 tors. eta vs tors. theta energy: -170.024 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2567.991307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.991307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.186362 (E_RNA) where: Base-Base interactions energy: -1848.704 where: short stacking energy: -749.934 Base-Backbone interact. energy: -3.762 local terms energy: -718.720373 where: bonds (distance) C4'-P energy: -117.225 bonds (distance) P-C4' energy: -140.191 flat angles C4'-P-C4' energy: -143.758 flat angles P-C4'-P energy: -107.876 tors. eta vs tors. theta energy: -209.670 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2511.478903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.478903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.297061 (E_RNA) where: Base-Base interactions energy: -1787.599 where: short stacking energy: -770.935 Base-Backbone interact. energy: -1.557 local terms energy: -725.140471 where: bonds (distance) C4'-P energy: -129.654 bonds (distance) P-C4' energy: -137.836 flat angles C4'-P-C4' energy: -146.913 flat angles P-C4'-P energy: -93.921 tors. eta vs tors. theta energy: -216.816 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2461.692877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.692877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.556743 (E_RNA) where: Base-Base interactions energy: -1748.195 where: short stacking energy: -691.722 Base-Backbone interact. energy: 0.077 local terms energy: -716.438793 where: bonds (distance) C4'-P energy: -131.862 bonds (distance) P-C4' energy: -134.864 flat angles C4'-P-C4' energy: -146.398 flat angles P-C4'-P energy: -100.811 tors. eta vs tors. theta energy: -202.503 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2446.602091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.602091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.260009 (E_RNA) where: Base-Base interactions energy: -1762.794 where: short stacking energy: -729.581 Base-Backbone interact. energy: 0.576 local terms energy: -688.042213 where: bonds (distance) C4'-P energy: -123.808 bonds (distance) P-C4' energy: -111.731 flat angles C4'-P-C4' energy: -141.256 flat angles P-C4'-P energy: -95.842 tors. eta vs tors. theta energy: -215.406 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2358.345803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.345803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.906425 (E_RNA) where: Base-Base interactions energy: -1684.718 where: short stacking energy: -730.283 Base-Backbone interact. energy: -2.241 local terms energy: -673.947618 where: bonds (distance) C4'-P energy: -113.502 bonds (distance) P-C4' energy: -116.072 flat angles C4'-P-C4' energy: -135.286 flat angles P-C4'-P energy: -94.117 tors. eta vs tors. theta energy: -214.971 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2338.225484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.225484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.626645 (E_RNA) where: Base-Base interactions energy: -1689.197 where: short stacking energy: -687.449 Base-Backbone interact. energy: -4.912 local terms energy: -645.517921 where: bonds (distance) C4'-P energy: -121.088 bonds (distance) P-C4' energy: -112.152 flat angles C4'-P-C4' energy: -126.196 flat angles P-C4'-P energy: -96.874 tors. eta vs tors. theta energy: -189.207 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2233.032032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.032032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.692093 (E_RNA) where: Base-Base interactions energy: -1647.548 where: short stacking energy: -673.422 Base-Backbone interact. energy: 1.345 local terms energy: -591.488658 where: bonds (distance) C4'-P energy: -97.894 bonds (distance) P-C4' energy: -94.315 flat angles C4'-P-C4' energy: -134.679 flat angles P-C4'-P energy: -74.980 tors. eta vs tors. theta energy: -189.621 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2169.662561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.662561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.983533 (E_RNA) where: Base-Base interactions energy: -1557.322 where: short stacking energy: -640.296 Base-Backbone interact. energy: -2.040 local terms energy: -614.622101 where: bonds (distance) C4'-P energy: -114.737 bonds (distance) P-C4' energy: -105.145 flat angles C4'-P-C4' energy: -120.779 flat angles P-C4'-P energy: -81.260 tors. eta vs tors. theta energy: -192.701 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2135.617051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.617051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.545663 (E_RNA) where: Base-Base interactions energy: -1552.964 where: short stacking energy: -618.459 Base-Backbone interact. energy: -1.765 local terms energy: -583.816992 where: bonds (distance) C4'-P energy: -95.060 bonds (distance) P-C4' energy: -97.190 flat angles C4'-P-C4' energy: -126.381 flat angles P-C4'-P energy: -74.985 tors. eta vs tors. theta energy: -190.202 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -2051.147623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.147623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.691326 (E_RNA) where: Base-Base interactions energy: -1488.882 where: short stacking energy: -605.155 Base-Backbone interact. energy: 0.125 local terms energy: -568.933786 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -91.119 flat angles C4'-P-C4' energy: -122.901 flat angles P-C4'-P energy: -79.248 tors. eta vs tors. theta energy: -181.771 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2547.273888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.273888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.388969 (E_RNA) where: Base-Base interactions energy: -1815.769 where: short stacking energy: -746.745 Base-Backbone interact. energy: -2.470 local terms energy: -733.150168 where: bonds (distance) C4'-P energy: -131.050 bonds (distance) P-C4' energy: -134.076 flat angles C4'-P-C4' energy: -153.825 flat angles P-C4'-P energy: -99.349 tors. eta vs tors. theta energy: -214.850 Dist. restrs. and SS energy: 4.115 (S_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: 153 Temperature: 0.950000 Total energy: -2492.308332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.308332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.447820 (E_RNA) where: Base-Base interactions energy: -1775.287 where: short stacking energy: -724.760 Base-Backbone interact. energy: -1.951 local terms energy: -719.209757 where: bonds (distance) C4'-P energy: -135.467 bonds (distance) P-C4' energy: -117.153 flat angles C4'-P-C4' energy: -151.746 flat angles P-C4'-P energy: -94.765 tors. eta vs tors. theta energy: -220.079 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2435.521829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.521829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.871856 (E_RNA) where: Base-Base interactions energy: -1713.377 where: short stacking energy: -735.810 Base-Backbone interact. energy: -2.439 local terms energy: -723.055383 where: bonds (distance) C4'-P energy: -121.002 bonds (distance) P-C4' energy: -128.037 flat angles C4'-P-C4' energy: -154.798 flat angles P-C4'-P energy: -107.577 tors. eta vs tors. theta energy: -211.641 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2431.421743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.421743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.501332 (E_RNA) where: Base-Base interactions energy: -1722.716 where: short stacking energy: -727.036 Base-Backbone interact. energy: -4.310 local terms energy: -706.475828 where: bonds (distance) C4'-P energy: -119.735 bonds (distance) P-C4' energy: -126.167 flat angles C4'-P-C4' energy: -143.793 flat angles P-C4'-P energy: -101.071 tors. eta vs tors. theta energy: -215.710 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2386.548426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.548426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.377802 (E_RNA) where: Base-Base interactions energy: -1710.884 where: short stacking energy: -701.537 Base-Backbone interact. energy: -3.043 local terms energy: -677.451395 where: bonds (distance) C4'-P energy: -111.851 bonds (distance) P-C4' energy: -120.608 flat angles C4'-P-C4' energy: -139.002 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -217.190 Dist. restrs. and SS energy: 4.829 (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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2366.807548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.477746 (E_RNA) where: Base-Base interactions energy: -1712.441 where: short stacking energy: -688.798 Base-Backbone interact. energy: -2.245 local terms energy: -654.791660 where: bonds (distance) C4'-P energy: -113.775 bonds (distance) P-C4' energy: -113.381 flat angles C4'-P-C4' energy: -139.514 flat angles P-C4'-P energy: -87.878 tors. eta vs tors. theta energy: -200.243 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2225.252529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.252529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.908906 (E_RNA) where: Base-Base interactions energy: -1609.953 where: short stacking energy: -652.852 Base-Backbone interact. energy: -0.702 local terms energy: -621.253777 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -104.570 flat angles C4'-P-C4' energy: -127.874 flat angles P-C4'-P energy: -81.366 tors. eta vs tors. theta energy: -201.316 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2184.608765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.608765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.583935 (E_RNA) where: Base-Base interactions energy: -1587.460 where: short stacking energy: -652.943 Base-Backbone interact. energy: -1.300 local terms energy: -600.823725 where: bonds (distance) C4'-P energy: -109.029 bonds (distance) P-C4' energy: -105.438 flat angles C4'-P-C4' energy: -138.898 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -189.178 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2073.050952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.050952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.653238 (E_RNA) where: Base-Base interactions energy: -1489.915 where: short stacking energy: -599.112 Base-Backbone interact. energy: -1.122 local terms energy: -586.616187 where: bonds (distance) C4'-P energy: -112.329 bonds (distance) P-C4' energy: -111.803 flat angles C4'-P-C4' energy: -111.879 flat angles P-C4'-P energy: -82.493 tors. eta vs tors. theta energy: -168.112 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -2012.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.776903 (E_RNA) where: Base-Base interactions energy: -1482.052 where: short stacking energy: -586.047 Base-Backbone interact. energy: -1.869 local terms energy: -535.855621 where: bonds (distance) C4'-P energy: -81.537 bonds (distance) P-C4' energy: -89.548 flat angles C4'-P-C4' energy: -122.925 flat angles P-C4'-P energy: -69.590 tors. eta vs tors. theta energy: -172.255 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2560.425036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.187903 (E_RNA) where: Base-Base interactions energy: -1827.171 where: short stacking energy: -745.793 Base-Backbone interact. energy: -2.208 local terms energy: -738.809017 where: bonds (distance) C4'-P energy: -131.160 bonds (distance) P-C4' energy: -138.022 flat angles C4'-P-C4' energy: -152.039 flat angles P-C4'-P energy: -100.298 tors. eta vs tors. theta energy: -217.290 Dist. restrs. and SS energy: 7.763 (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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2501.865108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.865108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.762409 (E_RNA) where: Base-Base interactions energy: -1790.162 where: short stacking energy: -751.681 Base-Backbone interact. energy: -1.548 local terms energy: -713.052470 where: bonds (distance) C4'-P energy: -122.578 bonds (distance) P-C4' energy: -131.634 flat angles C4'-P-C4' energy: -153.078 flat angles P-C4'-P energy: -94.967 tors. eta vs tors. theta energy: -210.795 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2460.895970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.895970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.942899 (E_RNA) where: Base-Base interactions energy: -1743.769 where: short stacking energy: -723.605 Base-Backbone interact. energy: -1.976 local terms energy: -719.197777 where: bonds (distance) C4'-P energy: -117.846 bonds (distance) P-C4' energy: -131.337 flat angles C4'-P-C4' energy: -153.344 flat angles P-C4'-P energy: -102.032 tors. eta vs tors. theta energy: -214.638 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2404.819781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.819781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.571624 (E_RNA) where: Base-Base interactions energy: -1724.717 where: short stacking energy: -713.215 Base-Backbone interact. energy: -5.013 local terms energy: -677.841821 where: bonds (distance) C4'-P energy: -115.510 bonds (distance) P-C4' energy: -127.437 flat angles C4'-P-C4' energy: -138.267 flat angles P-C4'-P energy: -84.511 tors. eta vs tors. theta energy: -212.118 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2392.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.049484 (E_RNA) where: Base-Base interactions energy: -1696.680 where: short stacking energy: -695.896 Base-Backbone interact. energy: 1.359 local terms energy: -699.728924 where: bonds (distance) C4'-P energy: -111.663 bonds (distance) P-C4' energy: -135.732 flat angles C4'-P-C4' energy: -145.937 flat angles P-C4'-P energy: -95.344 tors. eta vs tors. theta energy: -211.052 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2299.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.751912 (E_RNA) where: Base-Base interactions energy: -1677.417 where: short stacking energy: -705.676 Base-Backbone interact. energy: -0.961 local terms energy: -624.373524 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -118.547 flat angles C4'-P-C4' energy: -134.149 flat angles P-C4'-P energy: -91.043 tors. eta vs tors. theta energy: -195.132 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2234.795315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.795315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.097604 (E_RNA) where: Base-Base interactions energy: -1590.117 where: short stacking energy: -665.376 Base-Backbone interact. energy: -4.046 local terms energy: -643.934040 where: bonds (distance) C4'-P energy: -105.623 bonds (distance) P-C4' energy: -116.861 flat angles C4'-P-C4' energy: -145.800 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -193.322 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2163.478714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.478714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.179933 (E_RNA) where: Base-Base interactions energy: -1578.033 where: short stacking energy: -628.722 Base-Backbone interact. energy: 0.971 local terms energy: -592.117736 where: bonds (distance) C4'-P energy: -102.284 bonds (distance) P-C4' energy: -102.804 flat angles C4'-P-C4' energy: -130.116 flat angles P-C4'-P energy: -79.546 tors. eta vs tors. theta energy: -177.368 Dist. restrs. and SS energy: 5.701 (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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2115.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.142244 (E_RNA) where: Base-Base interactions energy: -1517.694 where: short stacking energy: -626.693 Base-Backbone interact. energy: -2.277 local terms energy: -605.171218 where: bonds (distance) C4'-P energy: -91.640 bonds (distance) P-C4' energy: -90.602 flat angles C4'-P-C4' energy: -140.693 flat angles P-C4'-P energy: -99.181 tors. eta vs tors. theta energy: -183.056 Dist. restrs. and SS energy: 9.768 (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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -2043.780178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.780178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.315994 (E_RNA) where: Base-Base interactions energy: -1468.644 where: short stacking energy: -600.965 Base-Backbone interact. energy: 0.703 local terms energy: -581.375808 where: bonds (distance) C4'-P energy: -91.013 bonds (distance) P-C4' energy: -109.561 flat angles C4'-P-C4' energy: -126.937 flat angles P-C4'-P energy: -82.757 tors. eta vs tors. theta energy: -171.108 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2577.364103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.364103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.276701 (E_RNA) where: Base-Base interactions energy: -1848.730 where: short stacking energy: -761.701 Base-Backbone interact. energy: -1.128 local terms energy: -734.418561 where: bonds (distance) C4'-P energy: -128.147 bonds (distance) P-C4' energy: -123.429 flat angles C4'-P-C4' energy: -160.816 flat angles P-C4'-P energy: -99.744 tors. eta vs tors. theta energy: -222.283 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2515.716321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.716321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.163196 (E_RNA) where: Base-Base interactions energy: -1805.575 where: short stacking energy: -748.817 Base-Backbone interact. energy: -1.890 local terms energy: -709.698072 where: bonds (distance) C4'-P energy: -103.247 bonds (distance) P-C4' energy: -132.234 flat angles C4'-P-C4' energy: -148.977 flat angles P-C4'-P energy: -112.166 tors. eta vs tors. theta energy: -213.074 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2455.552424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.552424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.490744 (E_RNA) where: Base-Base interactions energy: -1769.921 where: short stacking energy: -703.086 Base-Backbone interact. energy: -7.766 local terms energy: -678.804071 where: bonds (distance) C4'-P energy: -115.307 bonds (distance) P-C4' energy: -117.914 flat angles C4'-P-C4' energy: -143.400 flat angles P-C4'-P energy: -88.760 tors. eta vs tors. theta energy: -213.423 Dist. restrs. and SS energy: 0.938 (S_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: -2407.016006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.016006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.379961 (E_RNA) where: Base-Base interactions energy: -1729.515 where: short stacking energy: -715.324 Base-Backbone interact. energy: -3.707 local terms energy: -677.158513 where: bonds (distance) C4'-P energy: -101.121 bonds (distance) P-C4' energy: -121.418 flat angles C4'-P-C4' energy: -144.963 flat angles P-C4'-P energy: -103.181 tors. eta vs tors. theta energy: -206.476 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2421.807065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.807065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.911659 (E_RNA) where: Base-Base interactions energy: -1750.106 where: short stacking energy: -710.763 Base-Backbone interact. energy: 1.697 local terms energy: -677.502181 where: bonds (distance) C4'-P energy: -115.455 bonds (distance) P-C4' energy: -103.242 flat angles C4'-P-C4' energy: -151.496 flat angles P-C4'-P energy: -86.071 tors. eta vs tors. theta energy: -221.237 Dist. restrs. and SS energy: 4.105 (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: 155 Temperature: 1.150000 Total energy: -2279.823793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.823793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.596771 (E_RNA) where: Base-Base interactions energy: -1655.133 where: short stacking energy: -660.631 Base-Backbone interact. energy: 0.501 local terms energy: -629.965114 where: bonds (distance) C4'-P energy: -105.878 bonds (distance) P-C4' energy: -102.490 flat angles C4'-P-C4' energy: -127.878 flat angles P-C4'-P energy: -99.966 tors. eta vs tors. theta energy: -193.753 Dist. restrs. and SS energy: 4.773 (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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2233.464145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.464145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.793825 (E_RNA) where: Base-Base interactions energy: -1605.262 where: short stacking energy: -646.707 Base-Backbone interact. energy: -2.252 local terms energy: -631.280436 where: bonds (distance) C4'-P energy: -98.849 bonds (distance) P-C4' energy: -126.478 flat angles C4'-P-C4' energy: -128.436 flat angles P-C4'-P energy: -84.235 tors. eta vs tors. theta energy: -193.282 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2187.203752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.707974 (E_RNA) where: Base-Base interactions energy: -1602.244 where: short stacking energy: -653.572 Base-Backbone interact. energy: 1.030 local terms energy: -590.494261 where: bonds (distance) C4'-P energy: -92.200 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -133.797 flat angles P-C4'-P energy: -80.216 tors. eta vs tors. theta energy: -197.345 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2116.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.955485 (E_RNA) where: Base-Base interactions energy: -1502.683 where: short stacking energy: -622.601 Base-Backbone interact. energy: -0.877 local terms energy: -620.395619 where: bonds (distance) C4'-P energy: -114.050 bonds (distance) P-C4' energy: -102.001 flat angles C4'-P-C4' energy: -126.910 flat angles P-C4'-P energy: -94.293 tors. eta vs tors. theta energy: -183.141 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -2020.595560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.595560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.876654 (E_RNA) where: Base-Base interactions energy: -1479.844 where: short stacking energy: -575.395 Base-Backbone interact. energy: -0.799 local terms energy: -548.234020 where: bonds (distance) C4'-P energy: -97.752 bonds (distance) P-C4' energy: -95.545 flat angles C4'-P-C4' energy: -120.784 flat angles P-C4'-P energy: -75.599 tors. eta vs tors. theta energy: -158.554 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2557.186310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.186310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.825805 (E_RNA) where: Base-Base interactions energy: -1826.976 where: short stacking energy: -744.465 Base-Backbone interact. energy: -3.810 local terms energy: -734.040153 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -127.884 flat angles C4'-P-C4' energy: -146.899 flat angles P-C4'-P energy: -118.600 tors. eta vs tors. theta energy: -218.860 Dist. restrs. and SS energy: 7.639 (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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2528.777392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.777392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.022798 (E_RNA) where: Base-Base interactions energy: -1817.512 where: short stacking energy: -761.959 Base-Backbone interact. energy: -3.551 local terms energy: -709.959149 where: bonds (distance) C4'-P energy: -113.585 bonds (distance) P-C4' energy: -126.609 flat angles C4'-P-C4' energy: -158.167 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -216.308 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2461.335474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.335474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.386057 (E_RNA) where: Base-Base interactions energy: -1747.333 where: short stacking energy: -721.788 Base-Backbone interact. energy: -3.950 local terms energy: -712.102236 where: bonds (distance) C4'-P energy: -118.535 bonds (distance) P-C4' energy: -128.666 flat angles C4'-P-C4' energy: -159.680 flat angles P-C4'-P energy: -90.135 tors. eta vs tors. theta energy: -215.087 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2394.940676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.940676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.745494 (E_RNA) where: Base-Base interactions energy: -1715.242 where: short stacking energy: -706.655 Base-Backbone interact. energy: -1.243 local terms energy: -681.260362 where: bonds (distance) C4'-P energy: -114.883 bonds (distance) P-C4' energy: -118.857 flat angles C4'-P-C4' energy: -150.794 flat angles P-C4'-P energy: -88.101 tors. eta vs tors. theta energy: -208.626 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2369.693957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.693957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.806111 (E_RNA) where: Base-Base interactions energy: -1702.122 where: short stacking energy: -713.188 Base-Backbone interact. energy: -2.741 local terms energy: -667.943185 where: bonds (distance) C4'-P energy: -123.639 bonds (distance) P-C4' energy: -113.368 flat angles C4'-P-C4' energy: -141.542 flat angles P-C4'-P energy: -92.061 tors. eta vs tors. theta energy: -197.334 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2289.422526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.969283 (E_RNA) where: Base-Base interactions energy: -1651.509 where: short stacking energy: -659.481 Base-Backbone interact. energy: -2.041 local terms energy: -638.419464 where: bonds (distance) C4'-P energy: -117.631 bonds (distance) P-C4' energy: -119.153 flat angles C4'-P-C4' energy: -117.019 flat angles P-C4'-P energy: -92.667 tors. eta vs tors. theta energy: -191.950 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2229.464798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.464798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.084202 (E_RNA) where: Base-Base interactions energy: -1626.393 where: short stacking energy: -663.249 Base-Backbone interact. energy: -1.297 local terms energy: -607.394511 where: bonds (distance) C4'-P energy: -79.608 bonds (distance) P-C4' energy: -122.193 flat angles C4'-P-C4' energy: -136.146 flat angles P-C4'-P energy: -78.406 tors. eta vs tors. theta energy: -191.043 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2203.923000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.923000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.785318 (E_RNA) where: Base-Base interactions energy: -1598.054 where: short stacking energy: -648.928 Base-Backbone interact. energy: -1.837 local terms energy: -607.894668 where: bonds (distance) C4'-P energy: -106.041 bonds (distance) P-C4' energy: -100.507 flat angles C4'-P-C4' energy: -124.671 flat angles P-C4'-P energy: -91.173 tors. eta vs tors. theta energy: -185.502 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2094.083800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.083800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.372691 (E_RNA) where: Base-Base interactions energy: -1487.895 where: short stacking energy: -613.491 Base-Backbone interact. energy: -2.823 local terms energy: -610.655374 where: bonds (distance) C4'-P energy: -108.603 bonds (distance) P-C4' energy: -107.485 flat angles C4'-P-C4' energy: -132.162 flat angles P-C4'-P energy: -89.863 tors. eta vs tors. theta energy: -172.543 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -2112.305190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.305190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.600971 (E_RNA) where: Base-Base interactions energy: -1570.401 where: short stacking energy: -643.080 Base-Backbone interact. energy: -1.768 local terms energy: -545.432370 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -101.168 flat angles C4'-P-C4' energy: -116.218 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -186.429 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2567.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.553034 (E_RNA) where: Base-Base interactions energy: -1814.073 where: short stacking energy: -727.967 Base-Backbone interact. energy: -0.343 local terms energy: -761.137760 where: bonds (distance) C4'-P energy: -134.312 bonds (distance) P-C4' energy: -150.553 flat angles C4'-P-C4' energy: -153.840 flat angles P-C4'-P energy: -101.223 tors. eta vs tors. theta energy: -221.210 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2522.243868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.243868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.497517 (E_RNA) where: Base-Base interactions energy: -1810.097 where: short stacking energy: -747.779 Base-Backbone interact. energy: -3.953 local terms energy: -709.447834 where: bonds (distance) C4'-P energy: -115.643 bonds (distance) P-C4' energy: -130.358 flat angles C4'-P-C4' energy: -144.495 flat angles P-C4'-P energy: -105.192 tors. eta vs tors. theta energy: -213.759 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2458.857826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.857826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.163032 (E_RNA) where: Base-Base interactions energy: -1770.267 where: short stacking energy: -710.297 Base-Backbone interact. energy: -2.603 local terms energy: -688.292468 where: bonds (distance) C4'-P energy: -125.249 bonds (distance) P-C4' energy: -108.972 flat angles C4'-P-C4' energy: -155.566 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -208.599 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2408.371287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.371287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.909056 (E_RNA) where: Base-Base interactions energy: -1724.663 where: short stacking energy: -715.279 Base-Backbone interact. energy: -2.024 local terms energy: -685.222025 where: bonds (distance) C4'-P energy: -109.122 bonds (distance) P-C4' energy: -118.646 flat angles C4'-P-C4' energy: -133.554 flat angles P-C4'-P energy: -109.084 tors. eta vs tors. theta energy: -214.815 Dist. restrs. and SS energy: 3.538 (S_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: -2381.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.429912 (E_RNA) where: Base-Base interactions energy: -1695.231 where: short stacking energy: -701.832 Base-Backbone interact. energy: -2.089 local terms energy: -689.109478 where: bonds (distance) C4'-P energy: -113.027 bonds (distance) P-C4' energy: -121.004 flat angles C4'-P-C4' energy: -147.803 flat angles P-C4'-P energy: -99.264 tors. eta vs tors. theta energy: -208.011 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2289.036758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.036758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.171818 (E_RNA) where: Base-Base interactions energy: -1653.758 where: short stacking energy: -670.750 Base-Backbone interact. energy: 1.339 local terms energy: -638.753067 where: bonds (distance) C4'-P energy: -103.830 bonds (distance) P-C4' energy: -121.919 flat angles C4'-P-C4' energy: -128.167 flat angles P-C4'-P energy: -90.096 tors. eta vs tors. theta energy: -194.741 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2236.143115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.143115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.655471 (E_RNA) where: Base-Base interactions energy: -1636.333 where: short stacking energy: -676.546 Base-Backbone interact. energy: -2.674 local terms energy: -603.648153 where: bonds (distance) C4'-P energy: -99.169 bonds (distance) P-C4' energy: -97.753 flat angles C4'-P-C4' energy: -137.829 flat angles P-C4'-P energy: -70.531 tors. eta vs tors. theta energy: -198.366 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2161.193032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.193032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.389843 (E_RNA) where: Base-Base interactions energy: -1581.771 where: short stacking energy: -640.719 Base-Backbone interact. energy: 0.496 local terms energy: -584.114650 where: bonds (distance) C4'-P energy: -92.081 bonds (distance) P-C4' energy: -107.678 flat angles C4'-P-C4' energy: -123.128 flat angles P-C4'-P energy: -78.346 tors. eta vs tors. theta energy: -182.881 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2114.435107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.435107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.810610 (E_RNA) where: Base-Base interactions energy: -1524.504 where: short stacking energy: -613.661 Base-Backbone interact. energy: 0.412 local terms energy: -594.718758 where: bonds (distance) C4'-P energy: -107.830 bonds (distance) P-C4' energy: -94.517 flat angles C4'-P-C4' energy: -128.758 flat angles P-C4'-P energy: -86.823 tors. eta vs tors. theta energy: -176.791 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -2061.763261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.763261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.645109 (E_RNA) where: Base-Base interactions energy: -1504.684 where: short stacking energy: -613.996 Base-Backbone interact. energy: -1.048 local terms energy: -562.913493 where: bonds (distance) C4'-P energy: -85.156 bonds (distance) P-C4' energy: -112.386 flat angles C4'-P-C4' energy: -120.341 flat angles P-C4'-P energy: -81.209 tors. eta vs tors. theta energy: -163.822 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2571.092243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.092243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.951179 (E_RNA) where: Base-Base interactions energy: -1837.139 where: short stacking energy: -757.566 Base-Backbone interact. energy: -4.036 local terms energy: -732.776781 where: bonds (distance) C4'-P energy: -134.612 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -149.125 flat angles P-C4'-P energy: -109.150 tors. eta vs tors. theta energy: -221.121 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: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2510.109238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.109238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.375436 (E_RNA) where: Base-Base interactions energy: -1791.867 where: short stacking energy: -732.165 Base-Backbone interact. energy: -0.057 local terms energy: -719.451467 where: bonds (distance) C4'-P energy: -129.566 bonds (distance) P-C4' energy: -133.111 flat angles C4'-P-C4' energy: -149.186 flat angles P-C4'-P energy: -93.253 tors. eta vs tors. theta energy: -214.335 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2454.156602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.156602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.247422 (E_RNA) where: Base-Base interactions energy: -1759.257 where: short stacking energy: -731.500 Base-Backbone interact. energy: -3.544 local terms energy: -693.446404 where: bonds (distance) C4'-P energy: -120.771 bonds (distance) P-C4' energy: -120.471 flat angles C4'-P-C4' energy: -140.962 flat angles P-C4'-P energy: -94.669 tors. eta vs tors. theta energy: -216.573 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2413.499282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.499282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.183911 (E_RNA) where: Base-Base interactions energy: -1711.069 where: short stacking energy: -715.699 Base-Backbone interact. energy: -1.380 local terms energy: -703.735207 where: bonds (distance) C4'-P energy: -127.196 bonds (distance) P-C4' energy: -129.013 flat angles C4'-P-C4' energy: -144.151 flat angles P-C4'-P energy: -95.147 tors. eta vs tors. theta energy: -208.229 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2397.941809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.941809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.914547 (E_RNA) where: Base-Base interactions energy: -1727.315 where: short stacking energy: -714.340 Base-Backbone interact. energy: -2.513 local terms energy: -672.086521 where: bonds (distance) C4'-P energy: -125.586 bonds (distance) P-C4' energy: -108.650 flat angles C4'-P-C4' energy: -136.377 flat angles P-C4'-P energy: -92.081 tors. eta vs tors. theta energy: -209.392 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. 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: -2306.028330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.028330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.726387 (E_RNA) where: Base-Base interactions energy: -1630.039 where: short stacking energy: -666.263 Base-Backbone interact. energy: 0.690 local terms energy: -679.377819 where: bonds (distance) C4'-P energy: -111.514 bonds (distance) P-C4' energy: -119.822 flat angles C4'-P-C4' energy: -150.122 flat angles P-C4'-P energy: -96.803 tors. eta vs tors. theta energy: -201.118 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2236.030924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.030924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.008883 (E_RNA) where: Base-Base interactions energy: -1634.037 where: short stacking energy: -662.405 Base-Backbone interact. energy: -0.948 local terms energy: -606.024724 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -95.734 flat angles C4'-P-C4' energy: -133.494 flat angles P-C4'-P energy: -78.841 tors. eta vs tors. theta energy: -197.235 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2152.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.952465 (E_RNA) where: Base-Base interactions energy: -1536.334 where: short stacking energy: -633.221 Base-Backbone interact. energy: -2.311 local terms energy: -617.307872 where: bonds (distance) C4'-P energy: -100.272 bonds (distance) P-C4' energy: -105.145 flat angles C4'-P-C4' energy: -131.800 flat angles P-C4'-P energy: -95.274 tors. eta vs tors. theta energy: -184.817 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2154.592561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.592561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.847179 (E_RNA) where: Base-Base interactions energy: -1558.898 where: short stacking energy: -652.312 Base-Backbone interact. energy: 2.382 local terms energy: -603.332041 where: bonds (distance) C4'-P energy: -89.499 bonds (distance) P-C4' energy: -120.067 flat angles C4'-P-C4' energy: -131.823 flat angles P-C4'-P energy: -76.879 tors. eta vs tors. theta energy: -185.065 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1978.600384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.600384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.178937 (E_RNA) where: Base-Base interactions energy: -1427.782 where: short stacking energy: -577.273 Base-Backbone interact. energy: 0.468 local terms energy: -562.864922 where: bonds (distance) C4'-P energy: -106.966 bonds (distance) P-C4' energy: -107.266 flat angles C4'-P-C4' energy: -113.367 flat angles P-C4'-P energy: -73.737 tors. eta vs tors. theta energy: -161.530 Dist. restrs. and SS energy: 11.579 (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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2555.590754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.590754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.154370 (E_RNA) where: Base-Base interactions energy: -1822.761 where: short stacking energy: -747.704 Base-Backbone interact. energy: -2.415 local terms energy: -736.978518 where: bonds (distance) C4'-P energy: -128.630 bonds (distance) P-C4' energy: -123.701 flat angles C4'-P-C4' energy: -142.254 flat angles P-C4'-P energy: -124.582 tors. eta vs tors. theta energy: -217.811 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2493.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.528957 (E_RNA) where: Base-Base interactions energy: -1785.586 where: short stacking energy: -737.868 Base-Backbone interact. energy: -3.397 local terms energy: -707.545581 where: bonds (distance) C4'-P energy: -120.550 bonds (distance) P-C4' energy: -120.784 flat angles C4'-P-C4' energy: -151.743 flat angles P-C4'-P energy: -107.000 tors. eta vs tors. theta energy: -207.469 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2441.441608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.441608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.353934 (E_RNA) where: Base-Base interactions energy: -1749.105 where: short stacking energy: -708.549 Base-Backbone interact. energy: -1.358 local terms energy: -692.890284 where: bonds (distance) C4'-P energy: -111.211 bonds (distance) P-C4' energy: -129.562 flat angles C4'-P-C4' energy: -146.422 flat angles P-C4'-P energy: -94.464 tors. eta vs tors. theta energy: -211.232 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2409.624053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.624053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.222124 (E_RNA) where: Base-Base interactions energy: -1703.135 where: short stacking energy: -700.714 Base-Backbone interact. energy: -2.848 local terms energy: -707.239601 where: bonds (distance) C4'-P energy: -127.694 bonds (distance) P-C4' energy: -133.084 flat angles C4'-P-C4' energy: -145.072 flat angles P-C4'-P energy: -93.397 tors. eta vs tors. theta energy: -207.992 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2386.561523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.561523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.530634 (E_RNA) where: Base-Base interactions energy: -1709.510 where: short stacking energy: -727.503 Base-Backbone interact. energy: -2.382 local terms energy: -678.639062 where: bonds (distance) C4'-P energy: -100.810 bonds (distance) P-C4' energy: -122.301 flat angles C4'-P-C4' energy: -145.976 flat angles P-C4'-P energy: -103.622 tors. eta vs tors. theta energy: -205.930 Dist. restrs. and SS energy: 3.969 (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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2256.962865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.962865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.534091 (E_RNA) where: Base-Base interactions energy: -1628.798 where: short stacking energy: -673.432 Base-Backbone interact. energy: -1.101 local terms energy: -635.635129 where: bonds (distance) C4'-P energy: -105.630 bonds (distance) P-C4' energy: -119.246 flat angles C4'-P-C4' energy: -125.631 flat angles P-C4'-P energy: -76.549 tors. eta vs tors. theta energy: -208.579 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2241.636728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.636728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.377668 (E_RNA) where: Base-Base interactions energy: -1634.568 where: short stacking energy: -651.137 Base-Backbone interact. energy: -4.480 local terms energy: -606.329740 where: bonds (distance) C4'-P energy: -102.101 bonds (distance) P-C4' energy: -105.961 flat angles C4'-P-C4' energy: -139.265 flat angles P-C4'-P energy: -75.470 tors. eta vs tors. theta energy: -183.533 Dist. restrs. and SS energy: 3.741 (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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2210.291658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.291658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.928195 (E_RNA) where: Base-Base interactions energy: -1580.993 where: short stacking energy: -643.952 Base-Backbone interact. energy: -1.589 local terms energy: -633.345650 where: bonds (distance) C4'-P energy: -108.536 bonds (distance) P-C4' energy: -116.843 flat angles C4'-P-C4' energy: -132.220 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -194.448 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2143.675699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.675699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.909792 (E_RNA) where: Base-Base interactions energy: -1549.488 where: short stacking energy: -627.718 Base-Backbone interact. energy: -2.297 local terms energy: -602.125336 where: bonds (distance) C4'-P energy: -87.994 bonds (distance) P-C4' energy: -118.321 flat angles C4'-P-C4' energy: -131.215 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -182.082 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1982.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.142055 (E_RNA) where: Base-Base interactions energy: -1418.518 where: short stacking energy: -591.254 Base-Backbone interact. energy: -1.938 local terms energy: -572.685797 where: bonds (distance) C4'-P energy: -104.114 bonds (distance) P-C4' energy: -105.913 flat angles C4'-P-C4' energy: -115.705 flat angles P-C4'-P energy: -75.002 tors. eta vs tors. theta energy: -171.952 Dist. restrs. and SS energy: 10.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2556.875154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.875154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.221362 (E_RNA) where: Base-Base interactions energy: -1814.114 where: short stacking energy: -736.110 Base-Backbone interact. energy: -2.123 local terms energy: -745.983655 where: bonds (distance) C4'-P energy: -132.068 bonds (distance) P-C4' energy: -131.257 flat angles C4'-P-C4' energy: -157.779 flat angles P-C4'-P energy: -105.724 tors. eta vs tors. theta energy: -219.156 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2496.941666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.941666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.503698 (E_RNA) where: Base-Base interactions energy: -1771.169 where: short stacking energy: -710.114 Base-Backbone interact. energy: -5.600 local terms energy: -722.734353 where: bonds (distance) C4'-P energy: -138.072 bonds (distance) P-C4' energy: -126.966 flat angles C4'-P-C4' energy: -146.487 flat angles P-C4'-P energy: -99.244 tors. eta vs tors. theta energy: -211.966 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2454.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.250212 (E_RNA) where: Base-Base interactions energy: -1774.195 where: short stacking energy: -724.117 Base-Backbone interact. energy: -1.322 local terms energy: -682.733499 where: bonds (distance) C4'-P energy: -127.773 bonds (distance) P-C4' energy: -100.304 flat angles C4'-P-C4' energy: -144.849 flat angles P-C4'-P energy: -92.780 tors. eta vs tors. theta energy: -217.028 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2398.486991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.486991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.689557 (E_RNA) where: Base-Base interactions energy: -1697.909 where: short stacking energy: -704.333 Base-Backbone interact. energy: -0.918 local terms energy: -703.862412 where: bonds (distance) C4'-P energy: -120.302 bonds (distance) P-C4' energy: -124.755 flat angles C4'-P-C4' energy: -143.193 flat angles P-C4'-P energy: -105.074 tors. eta vs tors. theta energy: -210.538 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2358.395095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.395095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.299305 (E_RNA) where: Base-Base interactions energy: -1692.741 where: short stacking energy: -689.498 Base-Backbone interact. energy: -0.100 local terms energy: -668.458172 where: bonds (distance) C4'-P energy: -126.600 bonds (distance) P-C4' energy: -116.223 flat angles C4'-P-C4' energy: -136.016 flat angles P-C4'-P energy: -84.824 tors. eta vs tors. theta energy: -204.795 Dist. restrs. and SS energy: 2.904 (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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2269.277074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.277074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.266282 (E_RNA) where: Base-Base interactions energy: -1631.262 where: short stacking energy: -666.039 Base-Backbone interact. energy: -4.463 local terms energy: -640.541723 where: bonds (distance) C4'-P energy: -100.411 bonds (distance) P-C4' energy: -117.207 flat angles C4'-P-C4' energy: -133.348 flat angles P-C4'-P energy: -94.376 tors. eta vs tors. theta energy: -195.201 Dist. restrs. and SS energy: 6.989 (S_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: 160 Temperature: 1.200000 Total energy: -2215.490100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.490100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.206313 (E_RNA) where: Base-Base interactions energy: -1568.566 where: short stacking energy: -623.121 Base-Backbone interact. energy: -0.343 local terms energy: -652.297625 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -119.550 flat angles C4'-P-C4' energy: -134.516 flat angles P-C4'-P energy: -88.336 tors. eta vs tors. theta energy: -188.106 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2172.732088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.853501 (E_RNA) where: Base-Base interactions energy: -1586.171 where: short stacking energy: -636.286 Base-Backbone interact. energy: -2.221 local terms energy: -592.461307 where: bonds (distance) C4'-P energy: -107.721 bonds (distance) P-C4' energy: -107.085 flat angles C4'-P-C4' energy: -128.715 flat angles P-C4'-P energy: -68.108 tors. eta vs tors. theta energy: -180.832 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2125.143242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.143242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.260622 (E_RNA) where: Base-Base interactions energy: -1533.284 where: short stacking energy: -643.644 Base-Backbone interact. energy: -1.698 local terms energy: -594.278398 where: bonds (distance) C4'-P energy: -111.477 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -122.722 flat angles P-C4'-P energy: -69.136 tors. eta vs tors. theta energy: -188.607 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1985.825765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.825765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.988067 (E_RNA) where: Base-Base interactions energy: -1432.318 where: short stacking energy: -576.406 Base-Backbone interact. energy: -2.073 local terms energy: -556.597547 where: bonds (distance) C4'-P energy: -95.082 bonds (distance) P-C4' energy: -109.318 flat angles C4'-P-C4' energy: -113.906 flat angles P-C4'-P energy: -72.881 tors. eta vs tors. theta energy: -165.410 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2567.606575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.606575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.461926 (E_RNA) where: Base-Base interactions energy: -1824.842 where: short stacking energy: -762.726 Base-Backbone interact. energy: -0.841 local terms energy: -748.778161 where: bonds (distance) C4'-P energy: -127.738 bonds (distance) P-C4' energy: -131.746 flat angles C4'-P-C4' energy: -155.152 flat angles P-C4'-P energy: -110.432 tors. eta vs tors. theta energy: -223.710 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2504.956273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.956273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.559462 (E_RNA) where: Base-Base interactions energy: -1766.223 where: short stacking energy: -737.174 Base-Backbone interact. energy: -3.994 local terms energy: -736.342185 where: bonds (distance) C4'-P energy: -136.104 bonds (distance) P-C4' energy: -142.388 flat angles C4'-P-C4' energy: -144.364 flat angles P-C4'-P energy: -99.705 tors. eta vs tors. theta energy: -213.781 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2444.649715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.649715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.722238 (E_RNA) where: Base-Base interactions energy: -1764.295 where: short stacking energy: -717.617 Base-Backbone interact. energy: -4.321 local terms energy: -679.106268 where: bonds (distance) C4'-P energy: -114.796 bonds (distance) P-C4' energy: -120.924 flat angles C4'-P-C4' energy: -140.753 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -204.194 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: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2428.386756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.386756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.055337 (E_RNA) where: Base-Base interactions energy: -1771.507 where: short stacking energy: -732.094 Base-Backbone interact. energy: -2.876 local terms energy: -657.672353 where: bonds (distance) C4'-P energy: -118.072 bonds (distance) P-C4' energy: -98.440 flat angles C4'-P-C4' energy: -141.257 flat angles P-C4'-P energy: -89.944 tors. eta vs tors. theta energy: -209.959 Dist. restrs. and SS energy: 3.669 (S_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: -2363.139755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.139755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.018276 (E_RNA) where: Base-Base interactions energy: -1719.938 where: short stacking energy: -713.284 Base-Backbone interact. energy: -2.446 local terms energy: -645.633406 where: bonds (distance) C4'-P energy: -102.928 bonds (distance) P-C4' energy: -112.447 flat angles C4'-P-C4' energy: -134.933 flat angles P-C4'-P energy: -92.916 tors. eta vs tors. theta energy: -202.409 Dist. restrs. and SS energy: 4.879 (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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2293.408585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.408585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.551415 (E_RNA) where: Base-Base interactions energy: -1678.960 where: short stacking energy: -682.648 Base-Backbone interact. energy: -0.855 local terms energy: -623.735996 where: bonds (distance) C4'-P energy: -101.205 bonds (distance) P-C4' energy: -107.040 flat angles C4'-P-C4' energy: -131.737 flat angles P-C4'-P energy: -86.228 tors. eta vs tors. theta energy: -197.527 Dist. restrs. and SS energy: 10.143 (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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2244.169184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.169184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.176822 (E_RNA) where: Base-Base interactions energy: -1619.508 where: short stacking energy: -665.808 Base-Backbone interact. energy: -0.405 local terms energy: -628.264585 where: bonds (distance) C4'-P energy: -94.501 bonds (distance) P-C4' energy: -119.196 flat angles C4'-P-C4' energy: -129.505 flat angles P-C4'-P energy: -85.511 tors. eta vs tors. theta energy: -199.551 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2174.268535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.268535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.967639 (E_RNA) where: Base-Base interactions energy: -1575.482 where: short stacking energy: -626.584 Base-Backbone interact. energy: -1.375 local terms energy: -603.110665 where: bonds (distance) C4'-P energy: -107.638 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -128.112 flat angles P-C4'-P energy: -76.191 tors. eta vs tors. theta energy: -178.361 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2124.649782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.649782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.376301 (E_RNA) where: Base-Base interactions energy: -1557.860 where: short stacking energy: -627.437 Base-Backbone interact. energy: -0.669 local terms energy: -572.846761 where: bonds (distance) C4'-P energy: -74.429 bonds (distance) P-C4' energy: -117.932 flat angles C4'-P-C4' energy: -112.091 flat angles P-C4'-P energy: -79.547 tors. eta vs tors. theta energy: -188.848 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1989.549281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.549281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.461717 (E_RNA) where: Base-Base interactions energy: -1435.804 where: short stacking energy: -581.415 Base-Backbone interact. energy: -0.620 local terms energy: -574.038266 where: bonds (distance) C4'-P energy: -106.105 bonds (distance) P-C4' energy: -110.621 flat angles C4'-P-C4' energy: -109.726 flat angles P-C4'-P energy: -70.000 tors. eta vs tors. theta energy: -177.586 Dist. restrs. and SS energy: 20.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2539.317630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.317630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.408784 (E_RNA) where: Base-Base interactions energy: -1798.648 where: short stacking energy: -746.732 Base-Backbone interact. energy: -3.021 local terms energy: -739.739017 where: bonds (distance) C4'-P energy: -126.537 bonds (distance) P-C4' energy: -134.833 flat angles C4'-P-C4' energy: -154.220 flat angles P-C4'-P energy: -114.434 tors. eta vs tors. theta energy: -209.714 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2554.963395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.963395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.742449 (E_RNA) where: Base-Base interactions energy: -1826.150 where: short stacking energy: -754.981 Base-Backbone interact. energy: -2.157 local terms energy: -731.435148 where: bonds (distance) C4'-P energy: -119.361 bonds (distance) P-C4' energy: -131.524 flat angles C4'-P-C4' energy: -153.927 flat angles P-C4'-P energy: -99.123 tors. eta vs tors. theta energy: -227.500 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2482.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.606892 (E_RNA) where: Base-Base interactions energy: -1752.899 where: short stacking energy: -739.454 Base-Backbone interact. energy: -1.201 local terms energy: -732.507310 where: bonds (distance) C4'-P energy: -137.880 bonds (distance) P-C4' energy: -131.654 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -102.212 tors. eta vs tors. theta energy: -220.223 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2399.092297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.092297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.786644 (E_RNA) where: Base-Base interactions energy: -1710.503 where: short stacking energy: -678.977 Base-Backbone interact. energy: -2.221 local terms energy: -689.062211 where: bonds (distance) C4'-P energy: -120.094 bonds (distance) P-C4' energy: -120.767 flat angles C4'-P-C4' energy: -144.744 flat angles P-C4'-P energy: -98.731 tors. eta vs tors. theta energy: -204.726 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2347.223016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.223016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.911729 (E_RNA) where: Base-Base interactions energy: -1677.448 where: short stacking energy: -694.217 Base-Backbone interact. energy: -3.150 local terms energy: -672.313696 where: bonds (distance) C4'-P energy: -111.627 bonds (distance) P-C4' energy: -120.933 flat angles C4'-P-C4' energy: -140.141 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -198.918 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2377.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.923248 (E_RNA) where: Base-Base interactions energy: -1694.704 where: short stacking energy: -703.368 Base-Backbone interact. energy: -4.090 local terms energy: -682.129777 where: bonds (distance) C4'-P energy: -124.861 bonds (distance) P-C4' energy: -121.002 flat angles C4'-P-C4' energy: -135.687 flat angles P-C4'-P energy: -91.446 tors. eta vs tors. theta energy: -209.134 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2230.417703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.417703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.035900 (E_RNA) where: Base-Base interactions energy: -1593.119 where: short stacking energy: -671.920 Base-Backbone interact. energy: 3.484 local terms energy: -644.400071 where: bonds (distance) C4'-P energy: -122.405 bonds (distance) P-C4' energy: -99.117 flat angles C4'-P-C4' energy: -140.031 flat angles P-C4'-P energy: -88.443 tors. eta vs tors. theta energy: -194.404 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2192.825870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.949486 (E_RNA) where: Base-Base interactions energy: -1603.336 where: short stacking energy: -656.207 Base-Backbone interact. energy: -1.609 local terms energy: -594.004463 where: bonds (distance) C4'-P energy: -90.660 bonds (distance) P-C4' energy: -96.765 flat angles C4'-P-C4' energy: -130.579 flat angles P-C4'-P energy: -80.897 tors. eta vs tors. theta energy: -195.104 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2086.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.732863 (E_RNA) where: Base-Base interactions energy: -1535.493 where: short stacking energy: -610.269 Base-Backbone interact. energy: 7.548 local terms energy: -561.787404 where: bonds (distance) C4'-P energy: -105.291 bonds (distance) P-C4' energy: -79.284 flat angles C4'-P-C4' energy: -126.036 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -179.393 Dist. restrs. and SS energy: 3.551 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1980.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.616469 (E_RNA) where: Base-Base interactions energy: -1422.215 where: short stacking energy: -572.721 Base-Backbone interact. energy: 1.990 local terms energy: -575.391439 where: bonds (distance) C4'-P energy: -105.464 bonds (distance) P-C4' energy: -98.579 flat angles C4'-P-C4' energy: -134.857 flat angles P-C4'-P energy: -68.559 tors. eta vs tors. theta energy: -167.933 Dist. restrs. and SS energy: 15.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2568.588941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.588941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.863190 (E_RNA) where: Base-Base interactions energy: -1834.262 where: short stacking energy: -750.822 Base-Backbone interact. energy: -4.552 local terms energy: -733.049565 where: bonds (distance) C4'-P energy: -129.846 bonds (distance) P-C4' energy: -137.475 flat angles C4'-P-C4' energy: -148.780 flat angles P-C4'-P energy: -99.329 tors. eta vs tors. theta energy: -217.620 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2495.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.752338 (E_RNA) where: Base-Base interactions energy: -1790.002 where: short stacking energy: -753.128 Base-Backbone interact. energy: -3.328 local terms energy: -703.422050 where: bonds (distance) C4'-P energy: -118.398 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -150.876 flat angles P-C4'-P energy: -94.980 tors. eta vs tors. theta energy: -221.175 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2454.767766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.767766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.487385 (E_RNA) where: Base-Base interactions energy: -1756.386 where: short stacking energy: -739.141 Base-Backbone interact. energy: -1.721 local terms energy: -698.379931 where: bonds (distance) C4'-P energy: -115.009 bonds (distance) P-C4' energy: -119.157 flat angles C4'-P-C4' energy: -141.766 flat angles P-C4'-P energy: -99.290 tors. eta vs tors. theta energy: -223.158 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2400.949211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.949211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.799904 (E_RNA) where: Base-Base interactions energy: -1715.082 where: short stacking energy: -696.449 Base-Backbone interact. energy: -1.481 local terms energy: -687.236961 where: bonds (distance) C4'-P energy: -118.693 bonds (distance) P-C4' energy: -116.153 flat angles C4'-P-C4' energy: -140.163 flat angles P-C4'-P energy: -107.371 tors. eta vs tors. theta energy: -204.857 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2367.648356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.648356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.181796 (E_RNA) where: Base-Base interactions energy: -1723.670 where: short stacking energy: -731.639 Base-Backbone interact. energy: -2.140 local terms energy: -650.371999 where: bonds (distance) C4'-P energy: -93.875 bonds (distance) P-C4' energy: -107.970 flat angles C4'-P-C4' energy: -142.359 flat angles P-C4'-P energy: -84.990 tors. eta vs tors. theta energy: -221.177 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2321.801303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.801303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.113121 (E_RNA) where: Base-Base interactions energy: -1676.121 where: short stacking energy: -700.901 Base-Backbone interact. energy: -4.084 local terms energy: -646.908355 where: bonds (distance) C4'-P energy: -88.652 bonds (distance) P-C4' energy: -117.852 flat angles C4'-P-C4' energy: -130.713 flat angles P-C4'-P energy: -104.305 tors. eta vs tors. theta energy: -205.386 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2202.202153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.202153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.283634 (E_RNA) where: Base-Base interactions energy: -1566.801 where: short stacking energy: -662.516 Base-Backbone interact. energy: 2.464 local terms energy: -644.946798 where: bonds (distance) C4'-P energy: -100.106 bonds (distance) P-C4' energy: -124.003 flat angles C4'-P-C4' energy: -130.562 flat angles P-C4'-P energy: -92.043 tors. eta vs tors. theta energy: -198.233 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2141.691026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.691026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.058829 (E_RNA) where: Base-Base interactions energy: -1549.571 where: short stacking energy: -626.548 Base-Backbone interact. energy: -1.077 local terms energy: -597.410799 where: bonds (distance) C4'-P energy: -106.943 bonds (distance) P-C4' energy: -104.650 flat angles C4'-P-C4' energy: -124.859 flat angles P-C4'-P energy: -82.606 tors. eta vs tors. theta energy: -178.353 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2135.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.904403 (E_RNA) where: Base-Base interactions energy: -1555.634 where: short stacking energy: -635.014 Base-Backbone interact. energy: -2.211 local terms energy: -581.058550 where: bonds (distance) C4'-P energy: -78.542 bonds (distance) P-C4' energy: -115.615 flat angles C4'-P-C4' energy: -124.765 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -186.388 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1988.355927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.355927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.909742 (E_RNA) where: Base-Base interactions energy: -1460.857 where: short stacking energy: -581.327 Base-Backbone interact. energy: 3.848 local terms energy: -547.900269 where: bonds (distance) C4'-P energy: -82.371 bonds (distance) P-C4' energy: -94.386 flat angles C4'-P-C4' energy: -120.457 flat angles P-C4'-P energy: -83.237 tors. eta vs tors. theta energy: -167.449 Dist. restrs. and SS energy: 16.554 (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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2555.263694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.263694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.176565 (E_RNA) where: Base-Base interactions energy: -1820.316 where: short stacking energy: -749.445 Base-Backbone interact. energy: -3.231 local terms energy: -733.630118 where: bonds (distance) C4'-P energy: -141.013 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -148.697 flat angles P-C4'-P energy: -98.004 tors. eta vs tors. theta energy: -216.281 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2512.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.516800 (E_RNA) where: Base-Base interactions energy: -1806.361 where: short stacking energy: -748.044 Base-Backbone interact. energy: -4.342 local terms energy: -703.813436 where: bonds (distance) C4'-P energy: -105.657 bonds (distance) P-C4' energy: -120.202 flat angles C4'-P-C4' energy: -155.446 flat angles P-C4'-P energy: -111.712 tors. eta vs tors. theta energy: -210.796 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2439.507933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.507933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.489414 (E_RNA) where: Base-Base interactions energy: -1729.730 where: short stacking energy: -709.829 Base-Backbone interact. energy: -4.164 local terms energy: -707.595706 where: bonds (distance) C4'-P energy: -116.993 bonds (distance) P-C4' energy: -129.968 flat angles C4'-P-C4' energy: -143.378 flat angles P-C4'-P energy: -97.629 tors. eta vs tors. theta energy: -219.629 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2403.670555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.670555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.652938 (E_RNA) where: Base-Base interactions energy: -1709.386 where: short stacking energy: -712.230 Base-Backbone interact. energy: -2.112 local terms energy: -695.155076 where: bonds (distance) C4'-P energy: -120.108 bonds (distance) P-C4' energy: -131.109 flat angles C4'-P-C4' energy: -145.637 flat angles P-C4'-P energy: -92.368 tors. eta vs tors. theta energy: -205.932 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2380.114277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.114277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.405181 (E_RNA) where: Base-Base interactions energy: -1703.842 where: short stacking energy: -710.729 Base-Backbone interact. energy: -2.008 local terms energy: -678.555546 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -136.806 flat angles C4'-P-C4' energy: -135.703 flat angles P-C4'-P energy: -78.405 tors. eta vs tors. theta energy: -213.762 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2322.250148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.250148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.452897 (E_RNA) where: Base-Base interactions energy: -1657.841 where: short stacking energy: -687.231 Base-Backbone interact. energy: -0.474 local terms energy: -670.138076 where: bonds (distance) C4'-P energy: -122.524 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -133.375 flat angles P-C4'-P energy: -99.614 tors. eta vs tors. theta energy: -204.129 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2231.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.336400 (E_RNA) where: Base-Base interactions energy: -1604.164 where: short stacking energy: -681.385 Base-Backbone interact. energy: 0.234 local terms energy: -635.406156 where: bonds (distance) C4'-P energy: -112.819 bonds (distance) P-C4' energy: -118.388 flat angles C4'-P-C4' energy: -139.049 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -181.695 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2170.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.871321 (E_RNA) where: Base-Base interactions energy: -1564.123 where: short stacking energy: -634.936 Base-Backbone interact. energy: -2.858 local terms energy: -608.890050 where: bonds (distance) C4'-P energy: -101.898 bonds (distance) P-C4' energy: -117.080 flat angles C4'-P-C4' energy: -131.441 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -189.958 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2127.479031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.479031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.267273 (E_RNA) where: Base-Base interactions energy: -1573.968 where: short stacking energy: -643.633 Base-Backbone interact. energy: -0.844 local terms energy: -556.455085 where: bonds (distance) C4'-P energy: -96.514 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -131.261 flat angles P-C4'-P energy: -71.264 tors. eta vs tors. theta energy: -186.964 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1978.414049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.585144 (E_RNA) where: Base-Base interactions energy: -1432.326 where: short stacking energy: -582.928 Base-Backbone interact. energy: 0.744 local terms energy: -557.003263 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -99.498 flat angles C4'-P-C4' energy: -137.797 flat angles P-C4'-P energy: -76.717 tors. eta vs tors. theta energy: -160.075 Dist. restrs. and SS energy: 10.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2555.758093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.758093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.096532 (E_RNA) where: Base-Base interactions energy: -1830.180 where: short stacking energy: -765.425 Base-Backbone interact. energy: 0.052 local terms energy: -726.967957 where: bonds (distance) C4'-P energy: -119.735 bonds (distance) P-C4' energy: -131.745 flat angles C4'-P-C4' energy: -155.931 flat angles P-C4'-P energy: -98.850 tors. eta vs tors. theta energy: -220.708 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2507.884931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.884931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.326538 (E_RNA) where: Base-Base interactions energy: -1782.482 where: short stacking energy: -724.790 Base-Backbone interact. energy: -0.996 local terms energy: -726.847779 where: bonds (distance) C4'-P energy: -127.306 bonds (distance) P-C4' energy: -136.126 flat angles C4'-P-C4' energy: -150.406 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -213.468 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2435.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.911860 (E_RNA) where: Base-Base interactions energy: -1746.752 where: short stacking energy: -726.781 Base-Backbone interact. energy: -1.029 local terms energy: -692.131426 where: bonds (distance) C4'-P energy: -127.104 bonds (distance) P-C4' energy: -115.745 flat angles C4'-P-C4' energy: -146.240 flat angles P-C4'-P energy: -93.435 tors. eta vs tors. theta energy: -209.607 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2409.031855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.031855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.497729 (E_RNA) where: Base-Base interactions energy: -1748.620 where: short stacking energy: -741.170 Base-Backbone interact. energy: -2.953 local terms energy: -660.924027 where: bonds (distance) C4'-P energy: -114.657 bonds (distance) P-C4' energy: -112.764 flat angles C4'-P-C4' energy: -126.882 flat angles P-C4'-P energy: -93.306 tors. eta vs tors. theta energy: -213.315 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2397.662850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.662850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.283076 (E_RNA) where: Base-Base interactions energy: -1731.197 where: short stacking energy: -722.145 Base-Backbone interact. energy: -3.875 local terms energy: -667.210290 where: bonds (distance) C4'-P energy: -107.040 bonds (distance) P-C4' energy: -106.486 flat angles C4'-P-C4' energy: -149.404 flat angles P-C4'-P energy: -92.177 tors. eta vs tors. theta energy: -212.103 Dist. restrs. and SS energy: 4.620 (S_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: 165 Temperature: 1.150000 Total energy: -2315.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.089341 (E_RNA) where: Base-Base interactions energy: -1680.589 where: short stacking energy: -676.846 Base-Backbone interact. energy: -1.022 local terms energy: -637.478185 where: bonds (distance) C4'-P energy: -102.557 bonds (distance) P-C4' energy: -98.154 flat angles C4'-P-C4' energy: -152.150 flat angles P-C4'-P energy: -82.250 tors. eta vs tors. theta energy: -202.368 Dist. restrs. and SS energy: 3.783 (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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2241.446626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.446626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.131502 (E_RNA) where: Base-Base interactions energy: -1631.409 where: short stacking energy: -666.132 Base-Backbone interact. energy: 1.895 local terms energy: -614.616927 where: bonds (distance) C4'-P energy: -119.236 bonds (distance) P-C4' energy: -104.488 flat angles C4'-P-C4' energy: -120.805 flat angles P-C4'-P energy: -83.335 tors. eta vs tors. theta energy: -186.754 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2207.426414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.426414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.460891 (E_RNA) where: Base-Base interactions energy: -1623.487 where: short stacking energy: -644.137 Base-Backbone interact. energy: 0.394 local terms energy: -586.367647 where: bonds (distance) C4'-P energy: -88.917 bonds (distance) P-C4' energy: -102.896 flat angles C4'-P-C4' energy: -129.190 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -196.969 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2113.754025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.638447 (E_RNA) where: Base-Base interactions energy: -1532.914 where: short stacking energy: -621.170 Base-Backbone interact. energy: 1.482 local terms energy: -586.206954 where: bonds (distance) C4'-P energy: -115.794 bonds (distance) P-C4' energy: -95.158 flat angles C4'-P-C4' energy: -124.536 flat angles P-C4'-P energy: -71.657 tors. eta vs tors. theta energy: -179.062 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -2004.317920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.317920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.568824 (E_RNA) where: Base-Base interactions energy: -1470.353 where: short stacking energy: -585.549 Base-Backbone interact. energy: 1.433 local terms energy: -546.649070 where: bonds (distance) C4'-P energy: -87.018 bonds (distance) P-C4' energy: -98.645 flat angles C4'-P-C4' energy: -107.241 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -169.356 Dist. restrs. and SS energy: 11.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2559.927264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.927264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.828896 (E_RNA) where: Base-Base interactions energy: -1845.511 where: short stacking energy: -751.896 Base-Backbone interact. energy: -3.745 local terms energy: -713.573581 where: bonds (distance) C4'-P energy: -122.820 bonds (distance) P-C4' energy: -127.812 flat angles C4'-P-C4' energy: -141.298 flat angles P-C4'-P energy: -105.487 tors. eta vs tors. theta energy: -216.157 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2528.851156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.851156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.040695 (E_RNA) where: Base-Base interactions energy: -1806.726 where: short stacking energy: -734.080 Base-Backbone interact. energy: 0.244 local terms energy: -724.558268 where: bonds (distance) C4'-P energy: -139.829 bonds (distance) P-C4' energy: -110.480 flat angles C4'-P-C4' energy: -151.204 flat angles P-C4'-P energy: -108.581 tors. eta vs tors. theta energy: -214.465 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2450.942857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.942857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.763262 (E_RNA) where: Base-Base interactions energy: -1748.776 where: short stacking energy: -714.439 Base-Backbone interact. energy: -2.356 local terms energy: -701.631300 where: bonds (distance) C4'-P energy: -129.220 bonds (distance) P-C4' energy: -123.772 flat angles C4'-P-C4' energy: -140.327 flat angles P-C4'-P energy: -93.793 tors. eta vs tors. theta energy: -214.520 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2423.914689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.914689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.357023 (E_RNA) where: Base-Base interactions energy: -1720.981 where: short stacking energy: -703.548 Base-Backbone interact. energy: -3.326 local terms energy: -702.050851 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -127.940 flat angles C4'-P-C4' energy: -147.458 flat angles P-C4'-P energy: -98.057 tors. eta vs tors. theta energy: -210.016 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2340.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.668104 (E_RNA) where: Base-Base interactions energy: -1709.333 where: short stacking energy: -714.594 Base-Backbone interact. energy: -2.243 local terms energy: -635.092024 where: bonds (distance) C4'-P energy: -100.736 bonds (distance) P-C4' energy: -101.028 flat angles C4'-P-C4' energy: -144.447 flat angles P-C4'-P energy: -84.735 tors. eta vs tors. theta energy: -204.146 Dist. restrs. and SS energy: 6.196 (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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2265.909408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.909408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.646757 (E_RNA) where: Base-Base interactions energy: -1637.146 where: short stacking energy: -672.625 Base-Backbone interact. energy: -1.889 local terms energy: -631.612254 where: bonds (distance) C4'-P energy: -96.057 bonds (distance) P-C4' energy: -130.242 flat angles C4'-P-C4' energy: -140.200 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -182.111 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2220.242885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.242885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.581364 (E_RNA) where: Base-Base interactions energy: -1594.420 where: short stacking energy: -657.907 Base-Backbone interact. energy: 0.555 local terms energy: -631.716510 where: bonds (distance) C4'-P energy: -101.774 bonds (distance) P-C4' energy: -117.423 flat angles C4'-P-C4' energy: -137.086 flat angles P-C4'-P energy: -87.376 tors. eta vs tors. theta energy: -188.057 Dist. restrs. and SS energy: 5.338 (S_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: 166 Temperature: 1.250000 Total energy: -2169.833352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.833352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.423049 (E_RNA) where: Base-Base interactions energy: -1570.141 where: short stacking energy: -652.365 Base-Backbone interact. energy: 1.085 local terms energy: -605.367004 where: bonds (distance) C4'-P energy: -110.900 bonds (distance) P-C4' energy: -100.531 flat angles C4'-P-C4' energy: -121.014 flat angles P-C4'-P energy: -80.942 tors. eta vs tors. theta energy: -191.980 Dist. restrs. and SS energy: 4.590 (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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2171.226252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.226252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.567096 (E_RNA) where: Base-Base interactions energy: -1607.285 where: short stacking energy: -672.648 Base-Backbone interact. energy: 1.224 local terms energy: -571.506168 where: bonds (distance) C4'-P energy: -83.438 bonds (distance) P-C4' energy: -96.026 flat angles C4'-P-C4' energy: -133.234 flat angles P-C4'-P energy: -60.705 tors. eta vs tors. theta energy: -198.102 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -2056.681015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.681015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.567431 (E_RNA) where: Base-Base interactions energy: -1506.804 where: short stacking energy: -615.264 Base-Backbone interact. energy: -0.518 local terms energy: -567.246205 where: bonds (distance) C4'-P energy: -89.339 bonds (distance) P-C4' energy: -92.354 flat angles C4'-P-C4' energy: -125.564 flat angles P-C4'-P energy: -75.119 tors. eta vs tors. theta energy: -184.871 Dist. restrs. and SS energy: 17.886 (S_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: 167 Temperature: 0.900000 Total energy: -2584.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.364176 (E_RNA) where: Base-Base interactions energy: -1854.315 where: short stacking energy: -765.345 Base-Backbone interact. energy: -1.928 local terms energy: -732.120889 where: bonds (distance) C4'-P energy: -131.627 bonds (distance) P-C4' energy: -124.299 flat angles C4'-P-C4' energy: -156.142 flat angles P-C4'-P energy: -98.639 tors. eta vs tors. theta energy: -221.414 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2516.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.607022 (E_RNA) where: Base-Base interactions energy: -1807.837 where: short stacking energy: -739.783 Base-Backbone interact. energy: -1.432 local terms energy: -710.338047 where: bonds (distance) C4'-P energy: -122.353 bonds (distance) P-C4' energy: -124.830 flat angles C4'-P-C4' energy: -146.255 flat angles P-C4'-P energy: -105.708 tors. eta vs tors. theta energy: -211.192 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: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2442.958512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.958512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.685245 (E_RNA) where: Base-Base interactions energy: -1737.550 where: short stacking energy: -716.279 Base-Backbone interact. energy: -2.641 local terms energy: -706.494462 where: bonds (distance) C4'-P energy: -127.186 bonds (distance) P-C4' energy: -124.700 flat angles C4'-P-C4' energy: -143.169 flat angles P-C4'-P energy: -100.818 tors. eta vs tors. theta energy: -210.621 Dist. restrs. and SS energy: 3.727 (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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2383.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.558815 (E_RNA) where: Base-Base interactions energy: -1733.474 where: short stacking energy: -712.065 Base-Backbone interact. energy: -0.525 local terms energy: -655.559109 where: bonds (distance) C4'-P energy: -113.122 bonds (distance) P-C4' energy: -108.921 flat angles C4'-P-C4' energy: -147.001 flat angles P-C4'-P energy: -92.083 tors. eta vs tors. theta energy: -194.433 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2356.640096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.640096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.574968 (E_RNA) where: Base-Base interactions energy: -1680.764 where: short stacking energy: -683.686 Base-Backbone interact. energy: -1.530 local terms energy: -677.280680 where: bonds (distance) C4'-P energy: -105.522 bonds (distance) P-C4' energy: -118.984 flat angles C4'-P-C4' energy: -147.349 flat angles P-C4'-P energy: -98.709 tors. eta vs tors. theta energy: -206.716 Dist. restrs. and SS energy: 2.935 (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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2288.153776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.153776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.080946 (E_RNA) where: Base-Base interactions energy: -1653.430 where: short stacking energy: -681.379 Base-Backbone interact. energy: -2.802 local terms energy: -640.849073 where: bonds (distance) C4'-P energy: -118.035 bonds (distance) P-C4' energy: -97.959 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -95.521 tors. eta vs tors. theta energy: -189.379 Dist. restrs. and SS energy: 8.927 (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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2194.895354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.895354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.827904 (E_RNA) where: Base-Base interactions energy: -1575.585 where: short stacking energy: -642.287 Base-Backbone interact. energy: 2.232 local terms energy: -626.474610 where: bonds (distance) C4'-P energy: -108.283 bonds (distance) P-C4' energy: -120.436 flat angles C4'-P-C4' energy: -121.823 flat angles P-C4'-P energy: -83.079 tors. eta vs tors. theta energy: -192.854 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2144.845093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.845093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.906901 (E_RNA) where: Base-Base interactions energy: -1573.072 where: short stacking energy: -640.130 Base-Backbone interact. energy: -1.185 local terms energy: -576.650565 where: bonds (distance) C4'-P energy: -86.191 bonds (distance) P-C4' energy: -105.706 flat angles C4'-P-C4' energy: -126.765 flat angles P-C4'-P energy: -85.154 tors. eta vs tors. theta energy: -172.835 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2165.221646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.221646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.123112 (E_RNA) where: Base-Base interactions energy: -1584.460 where: short stacking energy: -651.498 Base-Backbone interact. energy: -0.977 local terms energy: -583.686502 where: bonds (distance) C4'-P energy: -79.509 bonds (distance) P-C4' energy: -114.748 flat angles C4'-P-C4' energy: -121.801 flat angles P-C4'-P energy: -69.712 tors. eta vs tors. theta energy: -197.917 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -2007.995041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.995041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.657950 (E_RNA) where: Base-Base interactions energy: -1430.026 where: short stacking energy: -578.240 Base-Backbone interact. energy: 2.847 local terms energy: -591.478894 where: bonds (distance) C4'-P energy: -112.954 bonds (distance) P-C4' energy: -105.473 flat angles C4'-P-C4' energy: -117.406 flat angles P-C4'-P energy: -77.965 tors. eta vs tors. theta energy: -177.680 Dist. restrs. and SS energy: 10.663 (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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2572.733156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.733156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.853620 (E_RNA) where: Base-Base interactions energy: -1849.460 where: short stacking energy: -760.889 Base-Backbone interact. energy: -1.069 local terms energy: -724.324525 where: bonds (distance) C4'-P energy: -145.153 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -145.666 flat angles P-C4'-P energy: -96.062 tors. eta vs tors. theta energy: -219.677 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2505.929526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.929526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.190219 (E_RNA) where: Base-Base interactions energy: -1791.639 where: short stacking energy: -743.501 Base-Backbone interact. energy: -1.884 local terms energy: -715.667681 where: bonds (distance) C4'-P energy: -122.573 bonds (distance) P-C4' energy: -130.040 flat angles C4'-P-C4' energy: -151.039 flat angles P-C4'-P energy: -101.360 tors. eta vs tors. theta energy: -210.655 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2477.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.224570 (E_RNA) where: Base-Base interactions energy: -1766.701 where: short stacking energy: -728.510 Base-Backbone interact. energy: 0.882 local terms energy: -714.406329 where: bonds (distance) C4'-P energy: -120.462 bonds (distance) P-C4' energy: -129.493 flat angles C4'-P-C4' energy: -151.321 flat angles P-C4'-P energy: -91.461 tors. eta vs tors. theta energy: -221.669 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2424.095105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.095105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.069539 (E_RNA) where: Base-Base interactions energy: -1726.053 where: short stacking energy: -733.205 Base-Backbone interact. energy: -3.238 local terms energy: -698.778173 where: bonds (distance) C4'-P energy: -108.762 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -143.312 flat angles P-C4'-P energy: -103.914 tors. eta vs tors. theta energy: -220.449 Dist. restrs. and SS energy: 3.974 (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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2352.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.426924 (E_RNA) where: Base-Base interactions energy: -1704.587 where: short stacking energy: -700.047 Base-Backbone interact. energy: 0.160 local terms energy: -652.999870 where: bonds (distance) C4'-P energy: -105.461 bonds (distance) P-C4' energy: -125.195 flat angles C4'-P-C4' energy: -139.994 flat angles P-C4'-P energy: -73.770 tors. eta vs tors. theta energy: -208.580 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2269.725213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.725213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.275892 (E_RNA) where: Base-Base interactions energy: -1624.542 where: short stacking energy: -666.539 Base-Backbone interact. energy: -3.669 local terms energy: -648.065241 where: bonds (distance) C4'-P energy: -102.406 bonds (distance) P-C4' energy: -112.693 flat angles C4'-P-C4' energy: -151.600 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -199.979 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2227.602671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.602671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.491391 (E_RNA) where: Base-Base interactions energy: -1583.152 where: short stacking energy: -653.450 Base-Backbone interact. energy: -3.119 local terms energy: -646.220290 where: bonds (distance) C4'-P energy: -117.145 bonds (distance) P-C4' energy: -112.155 flat angles C4'-P-C4' energy: -143.540 flat angles P-C4'-P energy: -76.998 tors. eta vs tors. theta energy: -196.382 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2197.923734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.923734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.044134 (E_RNA) where: Base-Base interactions energy: -1565.701 where: short stacking energy: -639.521 Base-Backbone interact. energy: -2.870 local terms energy: -635.472490 where: bonds (distance) C4'-P energy: -119.851 bonds (distance) P-C4' energy: -117.316 flat angles C4'-P-C4' energy: -128.649 flat angles P-C4'-P energy: -88.645 tors. eta vs tors. theta energy: -181.013 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2104.679547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.679547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.119059 (E_RNA) where: Base-Base interactions energy: -1514.035 where: short stacking energy: -615.094 Base-Backbone interact. energy: 2.005 local terms energy: -599.089148 where: bonds (distance) C4'-P energy: -104.679 bonds (distance) P-C4' energy: -107.510 flat angles C4'-P-C4' energy: -132.042 flat angles P-C4'-P energy: -61.327 tors. eta vs tors. theta energy: -193.531 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -2094.197152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.197152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.517348 (E_RNA) where: Base-Base interactions energy: -1518.325 where: short stacking energy: -640.225 Base-Backbone interact. energy: -1.320 local terms energy: -582.872512 where: bonds (distance) C4'-P energy: -88.500 bonds (distance) P-C4' energy: -89.652 flat angles C4'-P-C4' energy: -118.860 flat angles P-C4'-P energy: -88.506 tors. eta vs tors. theta energy: -197.354 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2571.304844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.304844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.928569 (E_RNA) where: Base-Base interactions energy: -1828.598 where: short stacking energy: -749.453 Base-Backbone interact. energy: -3.305 local terms energy: -741.025084 where: bonds (distance) C4'-P energy: -136.978 bonds (distance) P-C4' energy: -138.522 flat angles C4'-P-C4' energy: -146.835 flat angles P-C4'-P energy: -102.699 tors. eta vs tors. theta energy: -215.992 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2542.191937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.191937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.233037 (E_RNA) where: Base-Base interactions energy: -1811.676 where: short stacking energy: -758.343 Base-Backbone interact. energy: -0.759 local terms energy: -732.797307 where: bonds (distance) C4'-P energy: -129.949 bonds (distance) P-C4' energy: -124.588 flat angles C4'-P-C4' energy: -145.736 flat angles P-C4'-P energy: -119.015 tors. eta vs tors. theta energy: -213.509 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2503.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.230612 (E_RNA) where: Base-Base interactions energy: -1786.555 where: short stacking energy: -746.620 Base-Backbone interact. energy: -1.903 local terms energy: -716.772601 where: bonds (distance) C4'-P energy: -115.435 bonds (distance) P-C4' energy: -121.467 flat angles C4'-P-C4' energy: -153.870 flat angles P-C4'-P energy: -95.612 tors. eta vs tors. theta energy: -230.387 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2406.721732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.721732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.260740 (E_RNA) where: Base-Base interactions energy: -1721.914 where: short stacking energy: -706.709 Base-Backbone interact. energy: -0.755 local terms energy: -687.591692 where: bonds (distance) C4'-P energy: -108.516 bonds (distance) P-C4' energy: -131.663 flat angles C4'-P-C4' energy: -145.665 flat angles P-C4'-P energy: -86.040 tors. eta vs tors. theta energy: -215.707 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2338.707206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.707206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.263328 (E_RNA) where: Base-Base interactions energy: -1685.289 where: short stacking energy: -711.221 Base-Backbone interact. energy: 0.121 local terms energy: -657.095121 where: bonds (distance) C4'-P energy: -116.052 bonds (distance) P-C4' energy: -115.543 flat angles C4'-P-C4' energy: -132.054 flat angles P-C4'-P energy: -99.184 tors. eta vs tors. theta energy: -194.263 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2303.342806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.342806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.806474 (E_RNA) where: Base-Base interactions energy: -1627.978 where: short stacking energy: -700.363 Base-Backbone interact. energy: -0.897 local terms energy: -677.930970 where: bonds (distance) C4'-P energy: -109.491 bonds (distance) P-C4' energy: -124.811 flat angles C4'-P-C4' energy: -144.187 flat angles P-C4'-P energy: -95.853 tors. eta vs tors. theta energy: -203.589 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2244.569116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.569116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.576822 (E_RNA) where: Base-Base interactions energy: -1632.670 where: short stacking energy: -667.998 Base-Backbone interact. energy: -2.002 local terms energy: -614.904225 where: bonds (distance) C4'-P energy: -96.252 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -126.357 flat angles P-C4'-P energy: -84.729 tors. eta vs tors. theta energy: -197.281 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2139.188622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.188622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.893329 (E_RNA) where: Base-Base interactions energy: -1545.658 where: short stacking energy: -644.795 Base-Backbone interact. energy: -0.106 local terms energy: -604.129304 where: bonds (distance) C4'-P energy: -102.835 bonds (distance) P-C4' energy: -112.639 flat angles C4'-P-C4' energy: -123.048 flat angles P-C4'-P energy: -71.739 tors. eta vs tors. theta energy: -193.868 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2121.563605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.948922 (E_RNA) where: Base-Base interactions energy: -1558.257 where: short stacking energy: -645.977 Base-Backbone interact. energy: -1.404 local terms energy: -570.287450 where: bonds (distance) C4'-P energy: -81.878 bonds (distance) P-C4' energy: -95.898 flat angles C4'-P-C4' energy: -130.965 flat angles P-C4'-P energy: -77.819 tors. eta vs tors. theta energy: -183.727 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -2044.309250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.309250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.670288 (E_RNA) where: Base-Base interactions energy: -1487.691 where: short stacking energy: -615.203 Base-Backbone interact. energy: -0.052 local terms energy: -563.927661 where: bonds (distance) C4'-P energy: -97.503 bonds (distance) P-C4' energy: -106.553 flat angles C4'-P-C4' energy: -113.443 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -180.747 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2571.122238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.122238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.965842 (E_RNA) where: Base-Base interactions energy: -1838.656 where: short stacking energy: -772.015 Base-Backbone interact. energy: -3.137 local terms energy: -735.172255 where: bonds (distance) C4'-P energy: -113.270 bonds (distance) P-C4' energy: -129.097 flat angles C4'-P-C4' energy: -153.731 flat angles P-C4'-P energy: -114.811 tors. eta vs tors. theta energy: -224.263 Dist. restrs. and SS energy: 5.844 (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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2520.361495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.361495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.567104 (E_RNA) where: Base-Base interactions energy: -1789.033 where: short stacking energy: -760.290 Base-Backbone interact. energy: -1.122 local terms energy: -734.412330 where: bonds (distance) C4'-P energy: -124.329 bonds (distance) P-C4' energy: -130.630 flat angles C4'-P-C4' energy: -156.978 flat angles P-C4'-P energy: -106.333 tors. eta vs tors. theta energy: -216.143 Dist. restrs. and SS energy: 4.206 (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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2477.841975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.841975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.832835 (E_RNA) where: Base-Base interactions energy: -1777.518 where: short stacking energy: -747.192 Base-Backbone interact. energy: 0.993 local terms energy: -704.307692 where: bonds (distance) C4'-P energy: -117.768 bonds (distance) P-C4' energy: -138.703 flat angles C4'-P-C4' energy: -143.434 flat angles P-C4'-P energy: -84.539 tors. eta vs tors. theta energy: -219.863 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2392.167385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.167385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.299191 (E_RNA) where: Base-Base interactions energy: -1722.576 where: short stacking energy: -702.242 Base-Backbone interact. energy: 1.926 local terms energy: -675.648569 where: bonds (distance) C4'-P energy: -120.887 bonds (distance) P-C4' energy: -115.640 flat angles C4'-P-C4' energy: -145.432 flat angles P-C4'-P energy: -94.222 tors. eta vs tors. theta energy: -199.469 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2369.647654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.647654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.421576 (E_RNA) where: Base-Base interactions energy: -1698.667 where: short stacking energy: -706.840 Base-Backbone interact. energy: -4.471 local terms energy: -669.283714 where: bonds (distance) C4'-P energy: -106.753 bonds (distance) P-C4' energy: -116.534 flat angles C4'-P-C4' energy: -140.279 flat angles P-C4'-P energy: -97.223 tors. eta vs tors. theta energy: -208.495 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2255.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.287867 (E_RNA) where: Base-Base interactions energy: -1620.863 where: short stacking energy: -663.958 Base-Backbone interact. energy: -2.117 local terms energy: -636.308271 where: bonds (distance) C4'-P energy: -111.580 bonds (distance) P-C4' energy: -107.874 flat angles C4'-P-C4' energy: -125.943 flat angles P-C4'-P energy: -93.981 tors. eta vs tors. theta energy: -196.930 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2249.191380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.191380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.547677 (E_RNA) where: Base-Base interactions energy: -1586.662 where: short stacking energy: -656.248 Base-Backbone interact. energy: -1.731 local terms energy: -664.154065 where: bonds (distance) C4'-P energy: -118.883 bonds (distance) P-C4' energy: -118.465 flat angles C4'-P-C4' energy: -139.490 flat angles P-C4'-P energy: -87.254 tors. eta vs tors. theta energy: -200.062 Dist. restrs. and SS energy: 3.356 (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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2161.867025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.867025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.374309 (E_RNA) where: Base-Base interactions energy: -1593.552 where: short stacking energy: -670.246 Base-Backbone interact. energy: 3.250 local terms energy: -577.072597 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -113.002 flat angles C4'-P-C4' energy: -112.467 flat angles P-C4'-P energy: -68.957 tors. eta vs tors. theta energy: -195.206 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2095.799719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.799719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.812896 (E_RNA) where: Base-Base interactions energy: -1524.366 where: short stacking energy: -633.714 Base-Backbone interact. energy: -0.318 local terms energy: -578.128376 where: bonds (distance) C4'-P energy: -81.142 bonds (distance) P-C4' energy: -105.737 flat angles C4'-P-C4' energy: -121.822 flat angles P-C4'-P energy: -81.233 tors. eta vs tors. theta energy: -188.195 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -2105.824750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.824750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.858788 (E_RNA) where: Base-Base interactions energy: -1509.753 where: short stacking energy: -621.316 Base-Backbone interact. energy: -3.479 local terms energy: -601.627082 where: bonds (distance) C4'-P energy: -97.681 bonds (distance) P-C4' energy: -113.014 flat angles C4'-P-C4' energy: -125.397 flat angles P-C4'-P energy: -78.537 tors. eta vs tors. theta energy: -186.998 Dist. restrs. and SS energy: 9.034 (S_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: 171 Temperature: 0.900000 Total energy: -2559.318433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.318433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.268006 (E_RNA) where: Base-Base interactions energy: -1828.379 where: short stacking energy: -756.632 Base-Backbone interact. energy: -2.280 local terms energy: -734.608359 where: bonds (distance) C4'-P energy: -125.189 bonds (distance) P-C4' energy: -142.246 flat angles C4'-P-C4' energy: -150.362 flat angles P-C4'-P energy: -98.730 tors. eta vs tors. theta energy: -218.082 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2514.370917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.370917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.523617 (E_RNA) where: Base-Base interactions energy: -1811.626 where: short stacking energy: -736.100 Base-Backbone interact. energy: 0.693 local terms energy: -706.590493 where: bonds (distance) C4'-P energy: -121.039 bonds (distance) P-C4' energy: -121.275 flat angles C4'-P-C4' energy: -141.298 flat angles P-C4'-P energy: -104.922 tors. eta vs tors. theta energy: -218.057 Dist. restrs. and SS energy: 3.153 (S_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: 171 Temperature: 1.000000 Total energy: -2492.330019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.330019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.124682 (E_RNA) where: Base-Base interactions energy: -1781.793 where: short stacking energy: -724.395 Base-Backbone interact. energy: -1.781 local terms energy: -711.550547 where: bonds (distance) C4'-P energy: -114.638 bonds (distance) P-C4' energy: -122.342 flat angles C4'-P-C4' energy: -152.578 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -217.109 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2406.693608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.693608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.012008 (E_RNA) where: Base-Base interactions energy: -1705.392 where: short stacking energy: -709.284 Base-Backbone interact. energy: -2.150 local terms energy: -701.469983 where: bonds (distance) C4'-P energy: -123.946 bonds (distance) P-C4' energy: -132.602 flat angles C4'-P-C4' energy: -145.391 flat angles P-C4'-P energy: -96.005 tors. eta vs tors. theta energy: -203.526 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2384.710346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.710346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.502691 (E_RNA) where: Base-Base interactions energy: -1697.814 where: short stacking energy: -702.870 Base-Backbone interact. energy: -2.207 local terms energy: -688.481744 where: bonds (distance) C4'-P energy: -113.498 bonds (distance) P-C4' energy: -128.714 flat angles C4'-P-C4' energy: -141.392 flat angles P-C4'-P energy: -95.456 tors. eta vs tors. theta energy: -209.422 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2319.572730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.572730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.751009 (E_RNA) where: Base-Base interactions energy: -1652.662 where: short stacking energy: -683.463 Base-Backbone interact. energy: -1.909 local terms energy: -673.180182 where: bonds (distance) C4'-P energy: -116.582 bonds (distance) P-C4' energy: -120.258 flat angles C4'-P-C4' energy: -138.233 flat angles P-C4'-P energy: -95.918 tors. eta vs tors. theta energy: -202.190 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2259.178610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.178610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.203913 (E_RNA) where: Base-Base interactions energy: -1621.471 where: short stacking energy: -671.399 Base-Backbone interact. energy: -2.189 local terms energy: -640.544569 where: bonds (distance) C4'-P energy: -104.318 bonds (distance) P-C4' energy: -110.207 flat angles C4'-P-C4' energy: -130.929 flat angles P-C4'-P energy: -84.297 tors. eta vs tors. theta energy: -210.794 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2144.998032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.998032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.661971 (E_RNA) where: Base-Base interactions energy: -1567.445 where: short stacking energy: -622.027 Base-Backbone interact. energy: -0.349 local terms energy: -579.867548 where: bonds (distance) C4'-P energy: -85.353 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -128.103 flat angles P-C4'-P energy: -79.859 tors. eta vs tors. theta energy: -177.723 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2095.441307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.441307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.422741 (E_RNA) where: Base-Base interactions energy: -1515.375 where: short stacking energy: -625.454 Base-Backbone interact. energy: -1.700 local terms energy: -586.347459 where: bonds (distance) C4'-P energy: -94.902 bonds (distance) P-C4' energy: -113.589 flat angles C4'-P-C4' energy: -120.522 flat angles P-C4'-P energy: -73.562 tors. eta vs tors. theta energy: -183.773 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -2035.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.871395 (E_RNA) where: Base-Base interactions energy: -1477.820 where: short stacking energy: -615.692 Base-Backbone interact. energy: -1.107 local terms energy: -563.944810 where: bonds (distance) C4'-P energy: -96.627 bonds (distance) P-C4' energy: -97.878 flat angles C4'-P-C4' energy: -126.462 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -174.288 Dist. restrs. and SS energy: 7.550 (S_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: 172 Temperature: 0.900000 Total energy: -2559.062424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.062424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.662226 (E_RNA) where: Base-Base interactions energy: -1838.717 where: short stacking energy: -772.853 Base-Backbone interact. energy: -0.746 local terms energy: -726.199757 where: bonds (distance) C4'-P energy: -121.725 bonds (distance) P-C4' energy: -128.888 flat angles C4'-P-C4' energy: -155.133 flat angles P-C4'-P energy: -95.099 tors. eta vs tors. theta energy: -225.354 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2495.938181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.938181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.090669 (E_RNA) where: Base-Base interactions energy: -1788.913 where: short stacking energy: -735.262 Base-Backbone interact. energy: 5.689 local terms energy: -715.866985 where: bonds (distance) C4'-P energy: -115.022 bonds (distance) P-C4' energy: -130.052 flat angles C4'-P-C4' energy: -146.255 flat angles P-C4'-P energy: -99.049 tors. eta vs tors. theta energy: -225.490 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2462.483833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.483833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.234532 (E_RNA) where: Base-Base interactions energy: -1765.173 where: short stacking energy: -724.595 Base-Backbone interact. energy: -1.932 local terms energy: -697.129521 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -128.403 flat angles C4'-P-C4' energy: -144.835 flat angles P-C4'-P energy: -97.924 tors. eta vs tors. theta energy: -207.054 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2403.634958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.634958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.717689 (E_RNA) where: Base-Base interactions energy: -1741.232 where: short stacking energy: -720.123 Base-Backbone interact. energy: -0.759 local terms energy: -663.726911 where: bonds (distance) C4'-P energy: -121.775 bonds (distance) P-C4' energy: -108.846 flat angles C4'-P-C4' energy: -138.022 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -205.399 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2372.082103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.082103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.607928 (E_RNA) where: Base-Base interactions energy: -1702.380 where: short stacking energy: -718.665 Base-Backbone interact. energy: -0.103 local terms energy: -673.124348 where: bonds (distance) C4'-P energy: -95.538 bonds (distance) P-C4' energy: -129.686 flat angles C4'-P-C4' energy: -134.864 flat angles P-C4'-P energy: -102.677 tors. eta vs tors. theta energy: -210.360 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2334.248781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.248781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.358509 (E_RNA) where: Base-Base interactions energy: -1682.389 where: short stacking energy: -693.661 Base-Backbone interact. energy: -2.405 local terms energy: -653.564319 where: bonds (distance) C4'-P energy: -123.847 bonds (distance) P-C4' energy: -110.297 flat angles C4'-P-C4' energy: -141.006 flat angles P-C4'-P energy: -80.064 tors. eta vs tors. theta energy: -198.351 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2259.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.664063 (E_RNA) where: Base-Base interactions energy: -1643.232 where: short stacking energy: -669.051 Base-Backbone interact. energy: -2.300 local terms energy: -617.132013 where: bonds (distance) C4'-P energy: -99.401 bonds (distance) P-C4' energy: -96.382 flat angles C4'-P-C4' energy: -130.092 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -211.771 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2149.017021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.017021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.475935 (E_RNA) where: Base-Base interactions energy: -1599.407 where: short stacking energy: -641.589 Base-Backbone interact. energy: -1.709 local terms energy: -558.360457 where: bonds (distance) C4'-P energy: -102.397 bonds (distance) P-C4' energy: -90.175 flat angles C4'-P-C4' energy: -130.283 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -167.257 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2077.479620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.479620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.029136 (E_RNA) where: Base-Base interactions energy: -1505.487 where: short stacking energy: -633.459 Base-Backbone interact. energy: -0.235 local terms energy: -581.307731 where: bonds (distance) C4'-P energy: -97.810 bonds (distance) P-C4' energy: -100.261 flat angles C4'-P-C4' energy: -117.955 flat angles P-C4'-P energy: -79.349 tors. eta vs tors. theta energy: -185.932 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -2048.032826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.032826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.630895 (E_RNA) where: Base-Base interactions energy: -1482.232 where: short stacking energy: -604.344 Base-Backbone interact. energy: 1.466 local terms energy: -574.865518 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -110.040 flat angles C4'-P-C4' energy: -134.232 flat angles P-C4'-P energy: -69.938 tors. eta vs tors. theta energy: -171.397 Dist. restrs. and SS energy: 7.598 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2561.570793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.570793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.405098 (E_RNA) where: Base-Base interactions energy: -1847.684 where: short stacking energy: -774.144 Base-Backbone interact. energy: 1.345 local terms energy: -719.065551 where: bonds (distance) C4'-P energy: -126.766 bonds (distance) P-C4' energy: -122.361 flat angles C4'-P-C4' energy: -156.316 flat angles P-C4'-P energy: -94.159 tors. eta vs tors. theta energy: -219.462 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2508.742267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.742267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.710317 (E_RNA) where: Base-Base interactions energy: -1795.370 where: short stacking energy: -742.601 Base-Backbone interact. energy: -1.987 local terms energy: -714.352667 where: bonds (distance) C4'-P energy: -120.134 bonds (distance) P-C4' energy: -133.654 flat angles C4'-P-C4' energy: -143.339 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -217.779 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2469.717850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.717850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.072880 (E_RNA) where: Base-Base interactions energy: -1763.328 where: short stacking energy: -733.419 Base-Backbone interact. energy: -1.715 local terms energy: -712.029409 where: bonds (distance) C4'-P energy: -123.980 bonds (distance) P-C4' energy: -124.763 flat angles C4'-P-C4' energy: -151.348 flat angles P-C4'-P energy: -89.538 tors. eta vs tors. theta energy: -222.400 Dist. restrs. and SS energy: 7.355 (S_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: -2399.496920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.496920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.453069 (E_RNA) where: Base-Base interactions energy: -1739.512 where: short stacking energy: -717.808 Base-Backbone interact. energy: -0.214 local terms energy: -662.727515 where: bonds (distance) C4'-P energy: -106.997 bonds (distance) P-C4' energy: -123.173 flat angles C4'-P-C4' energy: -126.005 flat angles P-C4'-P energy: -90.962 tors. eta vs tors. theta energy: -215.592 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2371.529667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.529667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.807295 (E_RNA) where: Base-Base interactions energy: -1687.091 where: short stacking energy: -689.281 Base-Backbone interact. energy: -1.098 local terms energy: -686.618902 where: bonds (distance) C4'-P energy: -118.017 bonds (distance) P-C4' energy: -118.262 flat angles C4'-P-C4' energy: -149.087 flat angles P-C4'-P energy: -94.006 tors. eta vs tors. theta energy: -207.247 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2322.978650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.978650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.515053 (E_RNA) where: Base-Base interactions energy: -1695.401 where: short stacking energy: -672.459 Base-Backbone interact. energy: -1.514 local terms energy: -630.600264 where: bonds (distance) C4'-P energy: -129.719 bonds (distance) P-C4' energy: -94.327 flat angles C4'-P-C4' energy: -132.038 flat angles P-C4'-P energy: -82.222 tors. eta vs tors. theta energy: -192.294 Dist. restrs. and SS energy: 4.536 (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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2256.899319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.899319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.344525 (E_RNA) where: Base-Base interactions energy: -1618.467 where: short stacking energy: -661.317 Base-Backbone interact. energy: 2.294 local terms energy: -645.172216 where: bonds (distance) C4'-P energy: -110.208 bonds (distance) P-C4' energy: -113.139 flat angles C4'-P-C4' energy: -142.258 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -191.743 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2187.080746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.080746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.936115 (E_RNA) where: Base-Base interactions energy: -1582.393 where: short stacking energy: -632.628 Base-Backbone interact. energy: -0.240 local terms energy: -609.303405 where: bonds (distance) C4'-P energy: -102.073 bonds (distance) P-C4' energy: -96.937 flat angles C4'-P-C4' energy: -130.562 flat angles P-C4'-P energy: -79.679 tors. eta vs tors. theta energy: -200.052 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2119.778180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.778180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.827970 (E_RNA) where: Base-Base interactions energy: -1528.416 where: short stacking energy: -622.778 Base-Backbone interact. energy: -2.508 local terms energy: -592.903993 where: bonds (distance) C4'-P energy: -100.518 bonds (distance) P-C4' energy: -98.749 flat angles C4'-P-C4' energy: -122.913 flat angles P-C4'-P energy: -87.222 tors. eta vs tors. theta energy: -183.503 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -2037.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.639424 (E_RNA) where: Base-Base interactions energy: -1477.094 where: short stacking energy: -591.266 Base-Backbone interact. energy: 11.298 local terms energy: -577.843635 where: bonds (distance) C4'-P energy: -95.830 bonds (distance) P-C4' energy: -104.871 flat angles C4'-P-C4' energy: -132.030 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -177.482 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2547.575059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.575059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.551131 (E_RNA) where: Base-Base interactions energy: -1840.140 where: short stacking energy: -761.792 Base-Backbone interact. energy: -1.921 local terms energy: -710.489854 where: bonds (distance) C4'-P energy: -119.706 bonds (distance) P-C4' energy: -125.306 flat angles C4'-P-C4' energy: -135.633 flat angles P-C4'-P energy: -111.146 tors. eta vs tors. theta energy: -218.698 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2507.123402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.123402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.769878 (E_RNA) where: Base-Base interactions energy: -1789.254 where: short stacking energy: -733.207 Base-Backbone interact. energy: -1.977 local terms energy: -717.538935 where: bonds (distance) C4'-P energy: -123.574 bonds (distance) P-C4' energy: -124.356 flat angles C4'-P-C4' energy: -153.017 flat angles P-C4'-P energy: -115.159 tors. eta vs tors. theta energy: -201.434 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2481.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.898918 (E_RNA) where: Base-Base interactions energy: -1769.989 where: short stacking energy: -717.470 Base-Backbone interact. energy: -1.494 local terms energy: -717.416600 where: bonds (distance) C4'-P energy: -129.386 bonds (distance) P-C4' energy: -133.804 flat angles C4'-P-C4' energy: -142.766 flat angles P-C4'-P energy: -95.128 tors. eta vs tors. theta energy: -216.332 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2405.593652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.593652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.577764 (E_RNA) where: Base-Base interactions energy: -1745.832 where: short stacking energy: -720.702 Base-Backbone interact. energy: -2.674 local terms energy: -659.072094 where: bonds (distance) C4'-P energy: -107.312 bonds (distance) P-C4' energy: -118.555 flat angles C4'-P-C4' energy: -131.335 flat angles P-C4'-P energy: -101.608 tors. eta vs tors. theta energy: -200.262 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2358.153960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.153960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.516297 (E_RNA) where: Base-Base interactions energy: -1707.616 where: short stacking energy: -712.044 Base-Backbone interact. energy: -3.121 local terms energy: -650.779122 where: bonds (distance) C4'-P energy: -113.073 bonds (distance) P-C4' energy: -114.730 flat angles C4'-P-C4' energy: -132.370 flat angles P-C4'-P energy: -92.777 tors. eta vs tors. theta energy: -197.829 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2288.788266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.788266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.926786 (E_RNA) where: Base-Base interactions energy: -1644.608 where: short stacking energy: -674.763 Base-Backbone interact. energy: -0.798 local terms energy: -649.520928 where: bonds (distance) C4'-P energy: -110.171 bonds (distance) P-C4' energy: -105.448 flat angles C4'-P-C4' energy: -147.327 flat angles P-C4'-P energy: -92.290 tors. eta vs tors. theta energy: -194.285 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2227.026486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.026486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.107294 (E_RNA) where: Base-Base interactions energy: -1614.810 where: short stacking energy: -682.667 Base-Backbone interact. energy: 4.726 local terms energy: -622.023352 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -125.013 flat angles C4'-P-C4' energy: -143.023 flat angles P-C4'-P energy: -79.571 tors. eta vs tors. theta energy: -193.703 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2203.943035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.943035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.227923 (E_RNA) where: Base-Base interactions energy: -1573.334 where: short stacking energy: -639.147 Base-Backbone interact. energy: -2.805 local terms energy: -633.089030 where: bonds (distance) C4'-P energy: -112.360 bonds (distance) P-C4' energy: -103.623 flat angles C4'-P-C4' energy: -133.896 flat angles P-C4'-P energy: -86.911 tors. eta vs tors. theta energy: -196.299 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2127.084003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.084003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.344226 (E_RNA) where: Base-Base interactions energy: -1563.311 where: short stacking energy: -645.678 Base-Backbone interact. energy: 1.733 local terms energy: -569.766175 where: bonds (distance) C4'-P energy: -107.192 bonds (distance) P-C4' energy: -88.510 flat angles C4'-P-C4' energy: -127.424 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -194.592 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -2020.842167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.842167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.950972 (E_RNA) where: Base-Base interactions energy: -1454.299 where: short stacking energy: -587.176 Base-Backbone interact. energy: -2.116 local terms energy: -570.535880 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -117.726 flat angles C4'-P-C4' energy: -118.814 flat angles P-C4'-P energy: -73.612 tors. eta vs tors. theta energy: -175.326 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2557.908882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.908882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.355630 (E_RNA) where: Base-Base interactions energy: -1851.581 where: short stacking energy: -751.931 Base-Backbone interact. energy: -1.959 local terms energy: -709.815452 where: bonds (distance) C4'-P energy: -118.053 bonds (distance) P-C4' energy: -127.149 flat angles C4'-P-C4' energy: -144.397 flat angles P-C4'-P energy: -100.815 tors. eta vs tors. theta energy: -219.402 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2517.959212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.959212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.342486 (E_RNA) where: Base-Base interactions energy: -1793.915 where: short stacking energy: -745.910 Base-Backbone interact. energy: -3.461 local terms energy: -721.967024 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -123.749 flat angles C4'-P-C4' energy: -156.750 flat angles P-C4'-P energy: -103.717 tors. eta vs tors. theta energy: -218.508 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2470.759722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.759722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.773218 (E_RNA) where: Base-Base interactions energy: -1775.163 where: short stacking energy: -736.728 Base-Backbone interact. energy: -3.843 local terms energy: -699.766496 where: bonds (distance) C4'-P energy: -114.631 bonds (distance) P-C4' energy: -138.423 flat angles C4'-P-C4' energy: -141.393 flat angles P-C4'-P energy: -89.093 tors. eta vs tors. theta energy: -216.226 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2394.711953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.711953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.480186 (E_RNA) where: Base-Base interactions energy: -1710.477 where: short stacking energy: -699.345 Base-Backbone interact. energy: -1.571 local terms energy: -685.432420 where: bonds (distance) C4'-P energy: -105.243 bonds (distance) P-C4' energy: -125.380 flat angles C4'-P-C4' energy: -153.409 flat angles P-C4'-P energy: -102.867 tors. eta vs tors. theta energy: -198.533 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2348.917162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.917162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.615286 (E_RNA) where: Base-Base interactions energy: -1688.930 where: short stacking energy: -691.727 Base-Backbone interact. energy: 2.042 local terms energy: -667.728007 where: bonds (distance) C4'-P energy: -116.810 bonds (distance) P-C4' energy: -113.240 flat angles C4'-P-C4' energy: -138.016 flat angles P-C4'-P energy: -92.610 tors. eta vs tors. theta energy: -207.052 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2292.093813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.093813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.493790 (E_RNA) where: Base-Base interactions energy: -1644.653 where: short stacking energy: -663.119 Base-Backbone interact. energy: -0.312 local terms energy: -650.528463 where: bonds (distance) C4'-P energy: -106.306 bonds (distance) P-C4' energy: -130.584 flat angles C4'-P-C4' energy: -138.115 flat angles P-C4'-P energy: -82.487 tors. eta vs tors. theta energy: -193.037 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2234.261113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.261113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.105444 (E_RNA) where: Base-Base interactions energy: -1602.715 where: short stacking energy: -626.870 Base-Backbone interact. energy: -1.728 local terms energy: -633.662959 where: bonds (distance) C4'-P energy: -107.347 bonds (distance) P-C4' energy: -127.936 flat angles C4'-P-C4' energy: -133.939 flat angles P-C4'-P energy: -73.518 tors. eta vs tors. theta energy: -190.922 Dist. restrs. and SS energy: 3.844 (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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2222.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.373510 (E_RNA) where: Base-Base interactions energy: -1596.576 where: short stacking energy: -666.449 Base-Backbone interact. energy: 0.004 local terms energy: -629.801700 where: bonds (distance) C4'-P energy: -119.966 bonds (distance) P-C4' energy: -92.372 flat angles C4'-P-C4' energy: -133.588 flat angles P-C4'-P energy: -85.789 tors. eta vs tors. theta energy: -198.086 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2113.732229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.732229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.307885 (E_RNA) where: Base-Base interactions energy: -1545.896 where: short stacking energy: -648.232 Base-Backbone interact. energy: -0.333 local terms energy: -573.079301 where: bonds (distance) C4'-P energy: -100.819 bonds (distance) P-C4' energy: -90.267 flat angles C4'-P-C4' energy: -125.714 flat angles P-C4'-P energy: -70.418 tors. eta vs tors. theta energy: -185.861 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -2051.435009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.435009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.886761 (E_RNA) where: Base-Base interactions energy: -1486.196 where: short stacking energy: -596.443 Base-Backbone interact. energy: 0.891 local terms energy: -576.582405 where: bonds (distance) C4'-P energy: -88.461 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -124.726 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -174.495 Dist. restrs. and SS energy: 10.452 (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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2593.941180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.941180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.604938 (E_RNA) where: Base-Base interactions energy: -1875.668 where: short stacking energy: -779.423 Base-Backbone interact. energy: -1.435 local terms energy: -724.502794 where: bonds (distance) C4'-P energy: -123.768 bonds (distance) P-C4' energy: -130.261 flat angles C4'-P-C4' energy: -148.323 flat angles P-C4'-P energy: -100.120 tors. eta vs tors. theta energy: -222.031 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2524.857392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.857392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.436086 (E_RNA) where: Base-Base interactions energy: -1796.616 where: short stacking energy: -754.739 Base-Backbone interact. energy: -2.577 local terms energy: -728.243774 where: bonds (distance) C4'-P energy: -123.714 bonds (distance) P-C4' energy: -128.145 flat angles C4'-P-C4' energy: -154.551 flat angles P-C4'-P energy: -107.951 tors. eta vs tors. theta energy: -213.883 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2434.419514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.419514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.210245 (E_RNA) where: Base-Base interactions energy: -1741.518 where: short stacking energy: -736.622 Base-Backbone interact. energy: -0.154 local terms energy: -695.538171 where: bonds (distance) C4'-P energy: -113.253 bonds (distance) P-C4' energy: -129.398 flat angles C4'-P-C4' energy: -145.621 flat angles P-C4'-P energy: -102.200 tors. eta vs tors. theta energy: -205.066 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2426.229795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.229795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.595919 (E_RNA) where: Base-Base interactions energy: -1737.509 where: short stacking energy: -702.048 Base-Backbone interact. energy: -0.402 local terms energy: -694.684215 where: bonds (distance) C4'-P energy: -118.647 bonds (distance) P-C4' energy: -132.184 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -95.823 tors. eta vs tors. theta energy: -210.248 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2400.095900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.095900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.694997 (E_RNA) where: Base-Base interactions energy: -1735.308 where: short stacking energy: -704.767 Base-Backbone interact. energy: -4.326 local terms energy: -664.060430 where: bonds (distance) C4'-P energy: -104.075 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -137.861 flat angles P-C4'-P energy: -79.071 tors. eta vs tors. theta energy: -209.472 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2285.967405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.617418 (E_RNA) where: Base-Base interactions energy: -1645.676 where: short stacking energy: -657.932 Base-Backbone interact. energy: -1.142 local terms energy: -643.798828 where: bonds (distance) C4'-P energy: -108.956 bonds (distance) P-C4' energy: -112.162 flat angles C4'-P-C4' energy: -138.539 flat angles P-C4'-P energy: -86.920 tors. eta vs tors. theta energy: -197.222 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2213.960847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.132221 (E_RNA) where: Base-Base interactions energy: -1610.769 where: short stacking energy: -644.644 Base-Backbone interact. energy: -0.140 local terms energy: -608.223783 where: bonds (distance) C4'-P energy: -101.801 bonds (distance) P-C4' energy: -100.411 flat angles C4'-P-C4' energy: -135.758 flat angles P-C4'-P energy: -81.069 tors. eta vs tors. theta energy: -189.185 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2200.729097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.729097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.882518 (E_RNA) where: Base-Base interactions energy: -1588.785 where: short stacking energy: -646.454 Base-Backbone interact. energy: -0.718 local terms energy: -616.379175 where: bonds (distance) C4'-P energy: -101.723 bonds (distance) P-C4' energy: -115.876 flat angles C4'-P-C4' energy: -124.490 flat angles P-C4'-P energy: -81.835 tors. eta vs tors. theta energy: -192.455 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2119.416518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.416518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.252823 (E_RNA) where: Base-Base interactions energy: -1563.448 where: short stacking energy: -642.088 Base-Backbone interact. energy: 4.087 local terms energy: -563.892424 where: bonds (distance) C4'-P energy: -76.156 bonds (distance) P-C4' energy: -96.626 flat angles C4'-P-C4' energy: -123.989 flat angles P-C4'-P energy: -84.950 tors. eta vs tors. theta energy: -182.171 Dist. restrs. and SS energy: 3.836 (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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -2043.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.908994 (E_RNA) where: Base-Base interactions energy: -1507.587 where: short stacking energy: -609.768 Base-Backbone interact. energy: 6.811 local terms energy: -554.133328 where: bonds (distance) C4'-P energy: -92.956 bonds (distance) P-C4' energy: -93.302 flat angles C4'-P-C4' energy: -130.571 flat angles P-C4'-P energy: -67.221 tors. eta vs tors. theta energy: -170.083 Dist. restrs. and SS energy: 11.857 (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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2558.918886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.918886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.807429 (E_RNA) where: Base-Base interactions energy: -1833.149 where: short stacking energy: -772.053 Base-Backbone interact. energy: 0.759 local terms energy: -735.417374 where: bonds (distance) C4'-P energy: -129.891 bonds (distance) P-C4' energy: -135.794 flat angles C4'-P-C4' energy: -155.538 flat angles P-C4'-P energy: -91.554 tors. eta vs tors. theta energy: -222.640 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2503.763725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.763725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.540055 (E_RNA) where: Base-Base interactions energy: -1796.149 where: short stacking energy: -732.163 Base-Backbone interact. energy: -3.401 local terms energy: -705.990338 where: bonds (distance) C4'-P energy: -125.319 bonds (distance) P-C4' energy: -119.724 flat angles C4'-P-C4' energy: -146.133 flat angles P-C4'-P energy: -99.802 tors. eta vs tors. theta energy: -215.014 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2418.619963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.619963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.447198 (E_RNA) where: Base-Base interactions energy: -1758.278 where: short stacking energy: -694.989 Base-Backbone interact. energy: -1.576 local terms energy: -661.592777 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -137.189 flat angles P-C4'-P energy: -104.548 tors. eta vs tors. theta energy: -198.387 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2426.912725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.912725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.733927 (E_RNA) where: Base-Base interactions energy: -1748.310 where: short stacking energy: -716.639 Base-Backbone interact. energy: 1.437 local terms energy: -687.860062 where: bonds (distance) C4'-P energy: -130.493 bonds (distance) P-C4' energy: -113.992 flat angles C4'-P-C4' energy: -140.941 flat angles P-C4'-P energy: -86.301 tors. eta vs tors. theta energy: -216.132 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2357.472656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.472656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.336902 (E_RNA) where: Base-Base interactions energy: -1701.418 where: short stacking energy: -688.062 Base-Backbone interact. energy: -1.563 local terms energy: -656.356544 where: bonds (distance) C4'-P energy: -103.668 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -198.985 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2337.847451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.847451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.201729 (E_RNA) where: Base-Base interactions energy: -1680.208 where: short stacking energy: -702.651 Base-Backbone interact. energy: -3.361 local terms energy: -659.633492 where: bonds (distance) C4'-P energy: -107.692 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -141.052 flat angles P-C4'-P energy: -94.019 tors. eta vs tors. theta energy: -203.106 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2178.536337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.536337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.232436 (E_RNA) where: Base-Base interactions energy: -1564.998 where: short stacking energy: -627.348 Base-Backbone interact. energy: -2.531 local terms energy: -613.703995 where: bonds (distance) C4'-P energy: -92.322 bonds (distance) P-C4' energy: -132.776 flat angles C4'-P-C4' energy: -133.668 flat angles P-C4'-P energy: -82.201 tors. eta vs tors. theta energy: -172.737 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: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2156.745377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.745377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.013170 (E_RNA) where: Base-Base interactions energy: -1571.693 where: short stacking energy: -655.984 Base-Backbone interact. energy: 3.276 local terms energy: -591.596035 where: bonds (distance) C4'-P energy: -88.404 bonds (distance) P-C4' energy: -98.706 flat angles C4'-P-C4' energy: -119.956 flat angles P-C4'-P energy: -99.388 tors. eta vs tors. theta energy: -185.142 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2108.824288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.824288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.172706 (E_RNA) where: Base-Base interactions energy: -1533.436 where: short stacking energy: -604.790 Base-Backbone interact. energy: 5.288 local terms energy: -587.024561 where: bonds (distance) C4'-P energy: -83.089 bonds (distance) P-C4' energy: -117.227 flat angles C4'-P-C4' energy: -131.904 flat angles P-C4'-P energy: -76.638 tors. eta vs tors. theta energy: -178.166 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -2046.070425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.070425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.105333 (E_RNA) where: Base-Base interactions energy: -1488.058 where: short stacking energy: -604.787 Base-Backbone interact. energy: 0.464 local terms energy: -563.511500 where: bonds (distance) C4'-P energy: -91.430 bonds (distance) P-C4' energy: -93.841 flat angles C4'-P-C4' energy: -122.090 flat angles P-C4'-P energy: -80.392 tors. eta vs tors. theta energy: -175.759 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2570.037357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.037357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.250238 (E_RNA) where: Base-Base interactions energy: -1851.129 where: short stacking energy: -756.014 Base-Backbone interact. energy: 1.382 local terms energy: -726.503556 where: bonds (distance) C4'-P energy: -138.776 bonds (distance) P-C4' energy: -124.087 flat angles C4'-P-C4' energy: -158.165 flat angles P-C4'-P energy: -96.453 tors. eta vs tors. theta energy: -209.021 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2547.767641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.767641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.869560 (E_RNA) where: Base-Base interactions energy: -1818.343 where: short stacking energy: -767.514 Base-Backbone interact. energy: -2.099 local terms energy: -730.427938 where: bonds (distance) C4'-P energy: -126.333 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -155.387 flat angles P-C4'-P energy: -107.290 tors. eta vs tors. theta energy: -216.274 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2461.510754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.510754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.448949 (E_RNA) where: Base-Base interactions energy: -1757.850 where: short stacking energy: -743.963 Base-Backbone interact. energy: -1.161 local terms energy: -703.438667 where: bonds (distance) C4'-P energy: -123.438 bonds (distance) P-C4' energy: -121.576 flat angles C4'-P-C4' energy: -160.091 flat angles P-C4'-P energy: -91.660 tors. eta vs tors. theta energy: -206.674 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2424.432067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.105858 (E_RNA) where: Base-Base interactions energy: -1737.704 where: short stacking energy: -717.353 Base-Backbone interact. energy: 4.721 local terms energy: -699.122844 where: bonds (distance) C4'-P energy: -126.114 bonds (distance) P-C4' energy: -121.427 flat angles C4'-P-C4' energy: -145.007 flat angles P-C4'-P energy: -96.815 tors. eta vs tors. theta energy: -209.759 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2347.097591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.097591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.367192 (E_RNA) where: Base-Base interactions energy: -1691.781 where: short stacking energy: -692.348 Base-Backbone interact. energy: -2.178 local terms energy: -655.407822 where: bonds (distance) C4'-P energy: -101.285 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -144.602 flat angles P-C4'-P energy: -84.343 tors. eta vs tors. theta energy: -200.910 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2302.152738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.152738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.158177 (E_RNA) where: Base-Base interactions energy: -1644.691 where: short stacking energy: -695.343 Base-Backbone interact. energy: 0.581 local terms energy: -663.048065 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -102.727 flat angles C4'-P-C4' energy: -148.424 flat angles P-C4'-P energy: -96.536 tors. eta vs tors. theta energy: -203.588 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2221.333975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.333975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.334259 (E_RNA) where: Base-Base interactions energy: -1603.765 where: short stacking energy: -636.981 Base-Backbone interact. energy: -3.144 local terms energy: -617.425367 where: bonds (distance) C4'-P energy: -102.264 bonds (distance) P-C4' energy: -112.345 flat angles C4'-P-C4' energy: -128.122 flat angles P-C4'-P energy: -87.977 tors. eta vs tors. theta energy: -186.718 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2184.914390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.914390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.748211 (E_RNA) where: Base-Base interactions energy: -1597.996 where: short stacking energy: -640.073 Base-Backbone interact. energy: -0.571 local terms energy: -592.181003 where: bonds (distance) C4'-P energy: -88.432 bonds (distance) P-C4' energy: -97.144 flat angles C4'-P-C4' energy: -140.516 flat angles P-C4'-P energy: -77.416 tors. eta vs tors. theta energy: -188.673 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2107.198887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.198887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.871123 (E_RNA) where: Base-Base interactions energy: -1533.476 where: short stacking energy: -639.054 Base-Backbone interact. energy: -2.634 local terms energy: -582.761822 where: bonds (distance) C4'-P energy: -96.191 bonds (distance) P-C4' energy: -98.094 flat angles C4'-P-C4' energy: -132.095 flat angles P-C4'-P energy: -76.564 tors. eta vs tors. theta energy: -179.818 Dist. restrs. and SS energy: 11.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -2043.613623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.613623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.051153 (E_RNA) where: Base-Base interactions energy: -1457.988 where: short stacking energy: -606.246 Base-Backbone interact. energy: 2.220 local terms energy: -598.283342 where: bonds (distance) C4'-P energy: -104.774 bonds (distance) P-C4' energy: -93.906 flat angles C4'-P-C4' energy: -125.568 flat angles P-C4'-P energy: -85.590 tors. eta vs tors. theta energy: -188.446 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2566.737118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.737118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.023861 (E_RNA) where: Base-Base interactions energy: -1851.958 where: short stacking energy: -760.393 Base-Backbone interact. energy: 1.559 local terms energy: -723.624531 where: bonds (distance) C4'-P energy: -125.559 bonds (distance) P-C4' energy: -129.238 flat angles C4'-P-C4' energy: -147.004 flat angles P-C4'-P energy: -108.078 tors. eta vs tors. theta energy: -213.745 Dist. restrs. and SS energy: 7.287 (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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2509.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.670876 (E_RNA) where: Base-Base interactions energy: -1803.970 where: short stacking energy: -751.953 Base-Backbone interact. energy: -0.987 local terms energy: -709.713584 where: bonds (distance) C4'-P energy: -111.596 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -142.309 flat angles P-C4'-P energy: -101.445 tors. eta vs tors. theta energy: -215.279 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2469.347091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.347091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.207425 (E_RNA) where: Base-Base interactions energy: -1791.880 where: short stacking energy: -751.996 Base-Backbone interact. energy: -4.460 local terms energy: -674.867294 where: bonds (distance) C4'-P energy: -110.644 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -144.625 flat angles P-C4'-P energy: -101.510 tors. eta vs tors. theta energy: -204.788 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2438.461053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.461053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.649111 (E_RNA) where: Base-Base interactions energy: -1738.163 where: short stacking energy: -724.161 Base-Backbone interact. energy: -0.695 local terms energy: -709.790495 where: bonds (distance) C4'-P energy: -124.524 bonds (distance) P-C4' energy: -133.089 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -93.877 tors. eta vs tors. theta energy: -213.409 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2395.985494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.985494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.134354 (E_RNA) where: Base-Base interactions energy: -1705.965 where: short stacking energy: -704.582 Base-Backbone interact. energy: -4.145 local terms energy: -689.023949 where: bonds (distance) C4'-P energy: -130.729 bonds (distance) P-C4' energy: -104.209 flat angles C4'-P-C4' energy: -137.101 flat angles P-C4'-P energy: -96.426 tors. eta vs tors. theta energy: -220.560 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2316.102554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.102554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.121540 (E_RNA) where: Base-Base interactions energy: -1662.021 where: short stacking energy: -688.954 Base-Backbone interact. energy: -2.708 local terms energy: -657.392271 where: bonds (distance) C4'-P energy: -116.472 bonds (distance) P-C4' energy: -113.725 flat angles C4'-P-C4' energy: -150.178 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -190.159 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2234.689017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.689017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.284141 (E_RNA) where: Base-Base interactions energy: -1599.960 where: short stacking energy: -654.700 Base-Backbone interact. energy: -1.011 local terms energy: -638.314064 where: bonds (distance) C4'-P energy: -116.865 bonds (distance) P-C4' energy: -108.952 flat angles C4'-P-C4' energy: -135.355 flat angles P-C4'-P energy: -80.040 tors. eta vs tors. theta energy: -197.101 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2209.374784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.374784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.855816 (E_RNA) where: Base-Base interactions energy: -1599.210 where: short stacking energy: -662.644 Base-Backbone interact. energy: -0.815 local terms energy: -611.831180 where: bonds (distance) C4'-P energy: -92.972 bonds (distance) P-C4' energy: -110.736 flat angles C4'-P-C4' energy: -123.851 flat angles P-C4'-P energy: -85.346 tors. eta vs tors. theta energy: -198.926 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2091.572642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.572642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.887888 (E_RNA) where: Base-Base interactions energy: -1502.534 where: short stacking energy: -654.552 Base-Backbone interact. energy: -0.236 local terms energy: -595.117881 where: bonds (distance) C4'-P energy: -111.730 bonds (distance) P-C4' energy: -86.416 flat angles C4'-P-C4' energy: -135.248 flat angles P-C4'-P energy: -71.979 tors. eta vs tors. theta energy: -189.745 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -2078.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.512522 (E_RNA) where: Base-Base interactions energy: -1529.831 where: short stacking energy: -620.049 Base-Backbone interact. energy: 0.504 local terms energy: -558.185739 where: bonds (distance) C4'-P energy: -96.964 bonds (distance) P-C4' energy: -97.690 flat angles C4'-P-C4' energy: -119.036 flat angles P-C4'-P energy: -68.387 tors. eta vs tors. theta energy: -176.110 Dist. restrs. and SS energy: 9.103 (S_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: 180 Temperature: 0.900000 Total energy: -2576.185754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.185754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.334747 (E_RNA) where: Base-Base interactions energy: -1846.934 where: short stacking energy: -741.821 Base-Backbone interact. energy: -3.687 local terms energy: -731.713741 where: bonds (distance) C4'-P energy: -122.040 bonds (distance) P-C4' energy: -131.057 flat angles C4'-P-C4' energy: -154.312 flat angles P-C4'-P energy: -111.088 tors. eta vs tors. theta energy: -213.217 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2539.197867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.197867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.065127 (E_RNA) where: Base-Base interactions energy: -1799.642 where: short stacking energy: -749.056 Base-Backbone interact. energy: -1.643 local terms energy: -740.780338 where: bonds (distance) C4'-P energy: -131.686 bonds (distance) P-C4' energy: -123.085 flat angles C4'-P-C4' energy: -153.879 flat angles P-C4'-P energy: -109.828 tors. eta vs tors. theta energy: -222.302 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2452.415296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.415296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.549633 (E_RNA) where: Base-Base interactions energy: -1760.633 where: short stacking energy: -741.205 Base-Backbone interact. energy: -2.900 local terms energy: -692.016745 where: bonds (distance) C4'-P energy: -109.510 bonds (distance) P-C4' energy: -127.923 flat angles C4'-P-C4' energy: -137.977 flat angles P-C4'-P energy: -102.958 tors. eta vs tors. theta energy: -213.649 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2439.930342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.930342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.638835 (E_RNA) where: Base-Base interactions energy: -1767.517 where: short stacking energy: -724.522 Base-Backbone interact. energy: -1.391 local terms energy: -679.730220 where: bonds (distance) C4'-P energy: -118.841 bonds (distance) P-C4' energy: -114.828 flat angles C4'-P-C4' energy: -138.394 flat angles P-C4'-P energy: -89.141 tors. eta vs tors. theta energy: -218.525 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2378.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.038036 (E_RNA) where: Base-Base interactions energy: -1725.098 where: short stacking energy: -699.652 Base-Backbone interact. energy: -3.589 local terms energy: -652.351209 where: bonds (distance) C4'-P energy: -110.393 bonds (distance) P-C4' energy: -113.463 flat angles C4'-P-C4' energy: -128.120 flat angles P-C4'-P energy: -93.993 tors. eta vs tors. theta energy: -206.382 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2357.624818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.624818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.869529 (E_RNA) where: Base-Base interactions energy: -1696.747 where: short stacking energy: -701.904 Base-Backbone interact. energy: 4.396 local terms energy: -668.517892 where: bonds (distance) C4'-P energy: -95.489 bonds (distance) P-C4' energy: -116.641 flat angles C4'-P-C4' energy: -153.852 flat angles P-C4'-P energy: -101.426 tors. eta vs tors. theta energy: -201.110 Dist. restrs. and SS energy: 3.245 (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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2248.858982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.858982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.662571 (E_RNA) where: Base-Base interactions energy: -1594.997 where: short stacking energy: -653.050 Base-Backbone interact. energy: 1.685 local terms energy: -657.350699 where: bonds (distance) C4'-P energy: -113.086 bonds (distance) P-C4' energy: -116.247 flat angles C4'-P-C4' energy: -139.615 flat angles P-C4'-P energy: -90.245 tors. eta vs tors. theta energy: -198.159 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2196.469247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.469247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.367452 (E_RNA) where: Base-Base interactions energy: -1599.357 where: short stacking energy: -670.569 Base-Backbone interact. energy: -4.149 local terms energy: -597.861510 where: bonds (distance) C4'-P energy: -91.884 bonds (distance) P-C4' energy: -94.723 flat angles C4'-P-C4' energy: -129.759 flat angles P-C4'-P energy: -84.328 tors. eta vs tors. theta energy: -197.168 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2130.290228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.290228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.682018 (E_RNA) where: Base-Base interactions energy: -1496.746 where: short stacking energy: -620.633 Base-Backbone interact. energy: -0.129 local terms energy: -638.806682 where: bonds (distance) C4'-P energy: -114.126 bonds (distance) P-C4' energy: -110.863 flat angles C4'-P-C4' energy: -131.220 flat angles P-C4'-P energy: -92.000 tors. eta vs tors. theta energy: -190.598 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -2028.965002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.965002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.109603 (E_RNA) where: Base-Base interactions energy: -1466.902 where: short stacking energy: -601.773 Base-Backbone interact. energy: -1.044 local terms energy: -569.163589 where: bonds (distance) C4'-P energy: -108.272 bonds (distance) P-C4' energy: -99.002 flat angles C4'-P-C4' energy: -120.454 flat angles P-C4'-P energy: -66.236 tors. eta vs tors. theta energy: -175.200 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2552.605648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.605648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.641326 (E_RNA) where: Base-Base interactions energy: -1839.469 where: short stacking energy: -746.357 Base-Backbone interact. energy: -0.955 local terms energy: -718.216587 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -118.972 flat angles C4'-P-C4' energy: -157.438 flat angles P-C4'-P energy: -103.697 tors. eta vs tors. theta energy: -210.341 Dist. restrs. and SS energy: 6.036 (S_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: 181 Temperature: 0.950000 Total energy: -2535.335671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.335671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.712712 (E_RNA) where: Base-Base interactions energy: -1801.649 where: short stacking energy: -742.058 Base-Backbone interact. energy: -2.394 local terms energy: -734.669750 where: bonds (distance) C4'-P energy: -136.420 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -109.653 tors. eta vs tors. theta energy: -215.652 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2470.430784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.430784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.227593 (E_RNA) where: Base-Base interactions energy: -1752.040 where: short stacking energy: -756.260 Base-Backbone interact. energy: -4.338 local terms energy: -716.849566 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -128.504 flat angles C4'-P-C4' energy: -154.824 flat angles P-C4'-P energy: -98.846 tors. eta vs tors. theta energy: -221.470 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2399.939707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.939707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.085851 (E_RNA) where: Base-Base interactions energy: -1716.718 where: short stacking energy: -693.380 Base-Backbone interact. energy: 0.415 local terms energy: -692.783267 where: bonds (distance) C4'-P energy: -114.107 bonds (distance) P-C4' energy: -133.552 flat angles C4'-P-C4' energy: -136.342 flat angles P-C4'-P energy: -108.209 tors. eta vs tors. theta energy: -200.573 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2370.233078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.430895 (E_RNA) where: Base-Base interactions energy: -1723.169 where: short stacking energy: -707.815 Base-Backbone interact. energy: -2.095 local terms energy: -649.167338 where: bonds (distance) C4'-P energy: -107.387 bonds (distance) P-C4' energy: -116.998 flat angles C4'-P-C4' energy: -149.069 flat angles P-C4'-P energy: -78.008 tors. eta vs tors. theta energy: -197.706 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2336.553196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.553196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.220178 (E_RNA) where: Base-Base interactions energy: -1685.489 where: short stacking energy: -698.608 Base-Backbone interact. energy: -0.425 local terms energy: -653.306556 where: bonds (distance) C4'-P energy: -88.047 bonds (distance) P-C4' energy: -113.040 flat angles C4'-P-C4' energy: -151.062 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -204.609 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: 181 Temperature: 1.200000 Total energy: -2247.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.720556 (E_RNA) where: Base-Base interactions energy: -1611.565 where: short stacking energy: -650.240 Base-Backbone interact. energy: -0.513 local terms energy: -639.643245 where: bonds (distance) C4'-P energy: -114.272 bonds (distance) P-C4' energy: -113.412 flat angles C4'-P-C4' energy: -120.740 flat angles P-C4'-P energy: -87.644 tors. eta vs tors. theta energy: -203.575 Dist. restrs. and SS energy: 4.221 (S_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: 181 Temperature: 1.250000 Total energy: -2168.811969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.811969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.412887 (E_RNA) where: Base-Base interactions energy: -1558.777 where: short stacking energy: -624.607 Base-Backbone interact. energy: -1.491 local terms energy: -616.144560 where: bonds (distance) C4'-P energy: -105.477 bonds (distance) P-C4' energy: -102.391 flat angles C4'-P-C4' energy: -141.523 flat angles P-C4'-P energy: -76.216 tors. eta vs tors. theta energy: -190.539 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2149.082448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.082448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.914702 (E_RNA) where: Base-Base interactions energy: -1541.703 where: short stacking energy: -619.739 Base-Backbone interact. energy: -3.326 local terms energy: -609.886150 where: bonds (distance) C4'-P energy: -119.367 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -109.578 flat angles P-C4'-P energy: -84.978 tors. eta vs tors. theta energy: -198.041 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -2070.407828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.407828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.810721 (E_RNA) where: Base-Base interactions energy: -1486.410 where: short stacking energy: -639.134 Base-Backbone interact. energy: -0.588 local terms energy: -590.812629 where: bonds (distance) C4'-P energy: -102.311 bonds (distance) P-C4' energy: -106.644 flat angles C4'-P-C4' energy: -128.287 flat angles P-C4'-P energy: -74.072 tors. eta vs tors. theta energy: -179.498 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2588.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.138200 (E_RNA) where: Base-Base interactions energy: -1834.176 where: short stacking energy: -750.744 Base-Backbone interact. energy: 0.928 local terms energy: -760.890918 where: bonds (distance) C4'-P energy: -128.417 bonds (distance) P-C4' energy: -139.627 flat angles C4'-P-C4' energy: -156.991 flat angles P-C4'-P energy: -116.727 tors. eta vs tors. theta energy: -219.128 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2543.932724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.932724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.655910 (E_RNA) where: Base-Base interactions energy: -1806.747 where: short stacking energy: -746.155 Base-Backbone interact. energy: -2.680 local terms energy: -738.228914 where: bonds (distance) C4'-P energy: -117.054 bonds (distance) P-C4' energy: -122.866 flat angles C4'-P-C4' energy: -166.571 flat angles P-C4'-P energy: -105.592 tors. eta vs tors. theta energy: -226.146 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2448.997424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.997424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.851918 (E_RNA) where: Base-Base interactions energy: -1749.207 where: short stacking energy: -731.357 Base-Backbone interact. energy: 1.133 local terms energy: -703.778022 where: bonds (distance) C4'-P energy: -123.387 bonds (distance) P-C4' energy: -130.573 flat angles C4'-P-C4' energy: -143.217 flat angles P-C4'-P energy: -100.040 tors. eta vs tors. theta energy: -206.562 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2417.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.828043 (E_RNA) where: Base-Base interactions energy: -1727.496 where: short stacking energy: -707.357 Base-Backbone interact. energy: -0.436 local terms energy: -696.896272 where: bonds (distance) C4'-P energy: -113.499 bonds (distance) P-C4' energy: -127.881 flat angles C4'-P-C4' energy: -151.977 flat angles P-C4'-P energy: -90.719 tors. eta vs tors. theta energy: -212.820 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2383.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.769010 (E_RNA) where: Base-Base interactions energy: -1703.966 where: short stacking energy: -686.155 Base-Backbone interact. energy: -2.728 local terms energy: -679.074462 where: bonds (distance) C4'-P energy: -116.603 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -139.719 flat angles P-C4'-P energy: -101.358 tors. eta vs tors. theta energy: -199.059 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2333.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.870988 (E_RNA) where: Base-Base interactions energy: -1647.748 where: short stacking energy: -693.040 Base-Backbone interact. energy: -4.426 local terms energy: -686.697137 where: bonds (distance) C4'-P energy: -109.319 bonds (distance) P-C4' energy: -124.491 flat angles C4'-P-C4' energy: -144.527 flat angles P-C4'-P energy: -93.000 tors. eta vs tors. theta energy: -215.360 Dist. restrs. and SS energy: 5.133 (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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2225.964307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.964307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.663100 (E_RNA) where: Base-Base interactions energy: -1605.387 where: short stacking energy: -664.263 Base-Backbone interact. energy: -1.300 local terms energy: -623.975971 where: bonds (distance) C4'-P energy: -98.496 bonds (distance) P-C4' energy: -110.767 flat angles C4'-P-C4' energy: -139.146 flat angles P-C4'-P energy: -82.463 tors. eta vs tors. theta energy: -193.104 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2163.456435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.456435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.437620 (E_RNA) where: Base-Base interactions energy: -1553.687 where: short stacking energy: -606.400 Base-Backbone interact. energy: -0.181 local terms energy: -612.568915 where: bonds (distance) C4'-P energy: -103.614 bonds (distance) P-C4' energy: -96.603 flat angles C4'-P-C4' energy: -129.688 flat angles P-C4'-P energy: -90.376 tors. eta vs tors. theta energy: -192.287 Dist. restrs. and SS energy: 2.981 (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: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2099.783794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.783794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.272376 (E_RNA) where: Base-Base interactions energy: -1508.048 where: short stacking energy: -621.189 Base-Backbone interact. energy: 1.372 local terms energy: -598.596081 where: bonds (distance) C4'-P energy: -102.530 bonds (distance) P-C4' energy: -88.701 flat angles C4'-P-C4' energy: -139.518 flat angles P-C4'-P energy: -83.274 tors. eta vs tors. theta energy: -184.573 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -2088.761812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.761812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.835283 (E_RNA) where: Base-Base interactions energy: -1534.056 where: short stacking energy: -613.886 Base-Backbone interact. energy: -2.115 local terms energy: -559.663846 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -92.631 flat angles C4'-P-C4' energy: -130.534 flat angles P-C4'-P energy: -75.072 tors. eta vs tors. theta energy: -180.912 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2567.455822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.455822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.254080 (E_RNA) where: Base-Base interactions energy: -1836.796 where: short stacking energy: -753.085 Base-Backbone interact. energy: -2.682 local terms energy: -734.775970 where: bonds (distance) C4'-P energy: -123.469 bonds (distance) P-C4' energy: -129.407 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -105.453 tors. eta vs tors. theta energy: -221.987 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2539.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.716160 (E_RNA) where: Base-Base interactions energy: -1836.257 where: short stacking energy: -760.930 Base-Backbone interact. energy: -1.844 local terms energy: -703.614986 where: bonds (distance) C4'-P energy: -127.018 bonds (distance) P-C4' energy: -106.256 flat angles C4'-P-C4' energy: -156.770 flat angles P-C4'-P energy: -92.631 tors. eta vs tors. theta energy: -220.940 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2441.091841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.091841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.159290 (E_RNA) where: Base-Base interactions energy: -1733.538 where: short stacking energy: -720.475 Base-Backbone interact. energy: -0.481 local terms energy: -709.139883 where: bonds (distance) C4'-P energy: -122.597 bonds (distance) P-C4' energy: -119.209 flat angles C4'-P-C4' energy: -150.466 flat angles P-C4'-P energy: -102.473 tors. eta vs tors. theta energy: -214.396 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2426.230274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.230274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.545469 (E_RNA) where: Base-Base interactions energy: -1745.774 where: short stacking energy: -722.434 Base-Backbone interact. energy: -2.313 local terms energy: -681.458517 where: bonds (distance) C4'-P energy: -108.579 bonds (distance) P-C4' energy: -104.878 flat angles C4'-P-C4' energy: -150.980 flat angles P-C4'-P energy: -106.790 tors. eta vs tors. theta energy: -210.232 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2413.739492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.739492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.021709 (E_RNA) where: Base-Base interactions energy: -1736.496 where: short stacking energy: -717.370 Base-Backbone interact. energy: 1.320 local terms energy: -685.845515 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -114.217 flat angles C4'-P-C4' energy: -148.533 flat angles P-C4'-P energy: -92.451 tors. eta vs tors. theta energy: -210.704 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2315.249283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.249283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.738804 (E_RNA) where: Base-Base interactions energy: -1668.789 where: short stacking energy: -689.076 Base-Backbone interact. energy: 1.160 local terms energy: -651.109611 where: bonds (distance) C4'-P energy: -120.370 bonds (distance) P-C4' energy: -115.410 flat angles C4'-P-C4' energy: -122.513 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -212.350 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2283.172139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.172139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.992236 (E_RNA) where: Base-Base interactions energy: -1645.826 where: short stacking energy: -691.420 Base-Backbone interact. energy: 0.993 local terms energy: -643.158975 where: bonds (distance) C4'-P energy: -110.576 bonds (distance) P-C4' energy: -126.311 flat angles C4'-P-C4' energy: -129.634 flat angles P-C4'-P energy: -78.581 tors. eta vs tors. theta energy: -198.056 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2168.244602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.244602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.087416 (E_RNA) where: Base-Base interactions energy: -1568.049 where: short stacking energy: -663.748 Base-Backbone interact. energy: -1.779 local terms energy: -606.259741 where: bonds (distance) C4'-P energy: -103.853 bonds (distance) P-C4' energy: -98.829 flat angles C4'-P-C4' energy: -134.757 flat angles P-C4'-P energy: -73.763 tors. eta vs tors. theta energy: -195.058 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2138.333718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.333718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.472650 (E_RNA) where: Base-Base interactions energy: -1552.083 where: short stacking energy: -630.374 Base-Backbone interact. energy: 0.456 local terms energy: -594.845494 where: bonds (distance) C4'-P energy: -100.306 bonds (distance) P-C4' energy: -109.402 flat angles C4'-P-C4' energy: -126.529 flat angles P-C4'-P energy: -75.418 tors. eta vs tors. theta energy: -183.191 Dist. restrs. and SS energy: 8.139 (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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -2066.812356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.812356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.044291 (E_RNA) where: Base-Base interactions energy: -1507.722 where: short stacking energy: -611.672 Base-Backbone interact. energy: -3.003 local terms energy: -563.319274 where: bonds (distance) C4'-P energy: -102.859 bonds (distance) P-C4' energy: -91.143 flat angles C4'-P-C4' energy: -114.126 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -175.849 Dist. restrs. and SS energy: 7.232 (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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2564.611908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.611908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.382772 (E_RNA) where: Base-Base interactions energy: -1854.864 where: short stacking energy: -761.236 Base-Backbone interact. energy: 5.992 local terms energy: -725.510974 where: bonds (distance) C4'-P energy: -134.323 bonds (distance) P-C4' energy: -128.824 flat angles C4'-P-C4' energy: -152.707 flat angles P-C4'-P energy: -91.962 tors. eta vs tors. theta energy: -217.694 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2534.082287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.082287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.700635 (E_RNA) where: Base-Base interactions energy: -1803.829 where: short stacking energy: -743.855 Base-Backbone interact. energy: -3.680 local terms energy: -729.191611 where: bonds (distance) C4'-P energy: -125.125 bonds (distance) P-C4' energy: -126.219 flat angles C4'-P-C4' energy: -152.269 flat angles P-C4'-P energy: -104.549 tors. eta vs tors. theta energy: -221.029 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2457.661428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.661428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.702047 (E_RNA) where: Base-Base interactions energy: -1765.166 where: short stacking energy: -733.525 Base-Backbone interact. energy: -0.139 local terms energy: -695.397250 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -129.273 flat angles C4'-P-C4' energy: -147.348 flat angles P-C4'-P energy: -98.956 tors. eta vs tors. theta energy: -208.145 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2420.363303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.363303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.236520 (E_RNA) where: Base-Base interactions energy: -1731.864 where: short stacking energy: -708.601 Base-Backbone interact. energy: -2.422 local terms energy: -687.950245 where: bonds (distance) C4'-P energy: -125.304 bonds (distance) P-C4' energy: -101.699 flat angles C4'-P-C4' energy: -153.337 flat angles P-C4'-P energy: -92.487 tors. eta vs tors. theta energy: -215.124 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2391.282937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.282937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.117519 (E_RNA) where: Base-Base interactions energy: -1744.334 where: short stacking energy: -703.124 Base-Backbone interact. energy: -3.350 local terms energy: -649.433903 where: bonds (distance) C4'-P energy: -119.978 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -140.942 flat angles P-C4'-P energy: -76.476 tors. eta vs tors. theta energy: -203.690 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2316.205425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.205425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.426149 (E_RNA) where: Base-Base interactions energy: -1646.862 where: short stacking energy: -679.668 Base-Backbone interact. energy: -2.774 local terms energy: -669.790071 where: bonds (distance) C4'-P energy: -115.795 bonds (distance) P-C4' energy: -111.426 flat angles C4'-P-C4' energy: -129.034 flat angles P-C4'-P energy: -108.049 tors. eta vs tors. theta energy: -205.486 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2287.121647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.121647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.033292 (E_RNA) where: Base-Base interactions energy: -1656.956 where: short stacking energy: -666.961 Base-Backbone interact. energy: 1.822 local terms energy: -636.898493 where: bonds (distance) C4'-P energy: -102.756 bonds (distance) P-C4' energy: -121.050 flat angles C4'-P-C4' energy: -133.026 flat angles P-C4'-P energy: -83.747 tors. eta vs tors. theta energy: -196.320 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2181.716581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.716581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.840188 (E_RNA) where: Base-Base interactions energy: -1591.905 where: short stacking energy: -651.337 Base-Backbone interact. energy: 8.919 local terms energy: -600.854043 where: bonds (distance) C4'-P energy: -98.916 bonds (distance) P-C4' energy: -101.431 flat angles C4'-P-C4' energy: -134.766 flat angles P-C4'-P energy: -72.720 tors. eta vs tors. theta energy: -193.021 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2103.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.815027 (E_RNA) where: Base-Base interactions energy: -1564.996 where: short stacking energy: -625.796 Base-Backbone interact. energy: -1.120 local terms energy: -544.699156 where: bonds (distance) C4'-P energy: -100.068 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -119.383 flat angles P-C4'-P energy: -65.280 tors. eta vs tors. theta energy: -172.303 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -2065.746275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.746275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.323823 (E_RNA) where: Base-Base interactions energy: -1487.719 where: short stacking energy: -595.640 Base-Backbone interact. energy: 1.906 local terms energy: -583.510242 where: bonds (distance) C4'-P energy: -96.742 bonds (distance) P-C4' energy: -113.377 flat angles C4'-P-C4' energy: -132.481 flat angles P-C4'-P energy: -78.245 tors. eta vs tors. theta energy: -162.666 Dist. restrs. and SS energy: 3.578 (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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2565.301080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.301080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.561997 (E_RNA) where: Base-Base interactions energy: -1833.302 where: short stacking energy: -738.621 Base-Backbone interact. energy: 0.271 local terms energy: -739.531514 where: bonds (distance) C4'-P energy: -126.805 bonds (distance) P-C4' energy: -136.767 flat angles C4'-P-C4' energy: -148.678 flat angles P-C4'-P energy: -110.478 tors. eta vs tors. theta energy: -216.804 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2526.518943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.518943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.313277 (E_RNA) where: Base-Base interactions energy: -1805.632 where: short stacking energy: -735.577 Base-Backbone interact. energy: -2.754 local terms energy: -721.927912 where: bonds (distance) C4'-P energy: -117.440 bonds (distance) P-C4' energy: -137.072 flat angles C4'-P-C4' energy: -154.581 flat angles P-C4'-P energy: -99.317 tors. eta vs tors. theta energy: -213.518 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2450.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.774032 (E_RNA) where: Base-Base interactions energy: -1746.313 where: short stacking energy: -706.158 Base-Backbone interact. energy: -2.875 local terms energy: -703.585306 where: bonds (distance) C4'-P energy: -135.493 bonds (distance) P-C4' energy: -124.595 flat angles C4'-P-C4' energy: -139.399 flat angles P-C4'-P energy: -94.875 tors. eta vs tors. theta energy: -209.223 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2390.930305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.930305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.206879 (E_RNA) where: Base-Base interactions energy: -1712.286 where: short stacking energy: -711.790 Base-Backbone interact. energy: -3.657 local terms energy: -678.263781 where: bonds (distance) C4'-P energy: -109.633 bonds (distance) P-C4' energy: -115.516 flat angles C4'-P-C4' energy: -146.630 flat angles P-C4'-P energy: -103.911 tors. eta vs tors. theta energy: -202.574 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2396.225826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.225826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.718239 (E_RNA) where: Base-Base interactions energy: -1694.162 where: short stacking energy: -694.131 Base-Backbone interact. energy: -4.360 local terms energy: -699.195876 where: bonds (distance) C4'-P energy: -115.053 bonds (distance) P-C4' energy: -133.729 flat angles C4'-P-C4' energy: -140.918 flat angles P-C4'-P energy: -92.915 tors. eta vs tors. theta energy: -216.581 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2292.478943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.478943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.443223 (E_RNA) where: Base-Base interactions energy: -1614.441 where: short stacking energy: -671.160 Base-Backbone interact. energy: -1.489 local terms energy: -681.512685 where: bonds (distance) C4'-P energy: -125.511 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -138.656 flat angles P-C4'-P energy: -94.961 tors. eta vs tors. theta energy: -200.313 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2278.119095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.119095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.837940 (E_RNA) where: Base-Base interactions energy: -1643.611 where: short stacking energy: -688.059 Base-Backbone interact. energy: 0.010 local terms energy: -638.236644 where: bonds (distance) C4'-P energy: -109.523 bonds (distance) P-C4' energy: -100.161 flat angles C4'-P-C4' energy: -137.497 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -206.079 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2146.382168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.382168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.844022 (E_RNA) where: Base-Base interactions energy: -1567.216 where: short stacking energy: -646.030 Base-Backbone interact. energy: -1.975 local terms energy: -584.653053 where: bonds (distance) C4'-P energy: -109.545 bonds (distance) P-C4' energy: -101.230 flat angles C4'-P-C4' energy: -112.096 flat angles P-C4'-P energy: -71.811 tors. eta vs tors. theta energy: -189.970 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2108.833899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.833899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.056743 (E_RNA) where: Base-Base interactions energy: -1510.617 where: short stacking energy: -609.452 Base-Backbone interact. energy: 6.865 local terms energy: -609.304734 where: bonds (distance) C4'-P energy: -106.533 bonds (distance) P-C4' energy: -103.928 flat angles C4'-P-C4' energy: -121.937 flat angles P-C4'-P energy: -92.024 tors. eta vs tors. theta energy: -184.883 Dist. restrs. and SS energy: 4.223 (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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -2056.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.317962 (E_RNA) where: Base-Base interactions energy: -1475.918 where: short stacking energy: -638.230 Base-Backbone interact. energy: -1.498 local terms energy: -585.901944 where: bonds (distance) C4'-P energy: -95.619 bonds (distance) P-C4' energy: -96.461 flat angles C4'-P-C4' energy: -130.633 flat angles P-C4'-P energy: -76.531 tors. eta vs tors. theta energy: -186.657 Dist. restrs. and SS energy: 7.245 (S_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: 186 Temperature: 0.900000 Total energy: -2587.209659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.209659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.098779 (E_RNA) where: Base-Base interactions energy: -1852.600 where: short stacking energy: -738.789 Base-Backbone interact. energy: -2.492 local terms energy: -738.007040 where: bonds (distance) C4'-P energy: -121.694 bonds (distance) P-C4' energy: -142.677 flat angles C4'-P-C4' energy: -147.927 flat angles P-C4'-P energy: -103.016 tors. eta vs tors. theta energy: -222.694 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2501.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.875403 (E_RNA) where: Base-Base interactions energy: -1783.949 where: short stacking energy: -737.111 Base-Backbone interact. energy: -0.445 local terms energy: -720.481290 where: bonds (distance) C4'-P energy: -107.201 bonds (distance) P-C4' energy: -143.866 flat angles C4'-P-C4' energy: -148.577 flat angles P-C4'-P energy: -97.585 tors. eta vs tors. theta energy: -223.253 Dist. restrs. and SS energy: 3.840 (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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2478.279910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.099978 (E_RNA) where: Base-Base interactions energy: -1780.226 where: short stacking energy: -744.532 Base-Backbone interact. energy: 3.790 local terms energy: -704.663724 where: bonds (distance) C4'-P energy: -113.227 bonds (distance) P-C4' energy: -131.882 flat angles C4'-P-C4' energy: -143.107 flat angles P-C4'-P energy: -105.785 tors. eta vs tors. theta energy: -210.663 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2407.546286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.546286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.861550 (E_RNA) where: Base-Base interactions energy: -1729.020 where: short stacking energy: -709.173 Base-Backbone interact. energy: 0.842 local terms energy: -681.683151 where: bonds (distance) C4'-P energy: -118.872 bonds (distance) P-C4' energy: -117.581 flat angles C4'-P-C4' energy: -142.395 flat angles P-C4'-P energy: -100.367 tors. eta vs tors. theta energy: -202.469 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2357.392415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.392415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.875761 (E_RNA) where: Base-Base interactions energy: -1703.720 where: short stacking energy: -714.168 Base-Backbone interact. energy: -0.039 local terms energy: -657.116719 where: bonds (distance) C4'-P energy: -105.458 bonds (distance) P-C4' energy: -109.463 flat angles C4'-P-C4' energy: -134.462 flat angles P-C4'-P energy: -91.450 tors. eta vs tors. theta energy: -216.284 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2304.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.605548 (E_RNA) where: Base-Base interactions energy: -1633.882 where: short stacking energy: -676.389 Base-Backbone interact. energy: -2.862 local terms energy: -671.861711 where: bonds (distance) C4'-P energy: -113.595 bonds (distance) P-C4' energy: -131.888 flat angles C4'-P-C4' energy: -130.949 flat angles P-C4'-P energy: -95.570 tors. eta vs tors. theta energy: -199.860 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2221.083997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.083997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.944205 (E_RNA) where: Base-Base interactions energy: -1616.675 where: short stacking energy: -655.944 Base-Backbone interact. energy: -4.401 local terms energy: -604.868049 where: bonds (distance) C4'-P energy: -103.562 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -132.708 flat angles P-C4'-P energy: -95.135 tors. eta vs tors. theta energy: -183.261 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2158.913047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.913047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.075962 (E_RNA) where: Base-Base interactions energy: -1562.747 where: short stacking energy: -631.783 Base-Backbone interact. energy: -3.625 local terms energy: -599.703809 where: bonds (distance) C4'-P energy: -101.856 bonds (distance) P-C4' energy: -105.146 flat angles C4'-P-C4' energy: -121.942 flat angles P-C4'-P energy: -85.459 tors. eta vs tors. theta energy: -185.300 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2096.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.197307 (E_RNA) where: Base-Base interactions energy: -1509.373 where: short stacking energy: -640.777 Base-Backbone interact. energy: -1.956 local terms energy: -595.868412 where: bonds (distance) C4'-P energy: -113.973 bonds (distance) P-C4' energy: -97.473 flat angles C4'-P-C4' energy: -115.928 flat angles P-C4'-P energy: -73.954 tors. eta vs tors. theta energy: -194.541 Dist. restrs. and SS energy: 10.847 (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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -2025.841695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.841695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.967931 (E_RNA) where: Base-Base interactions energy: -1450.427 where: short stacking energy: -591.152 Base-Backbone interact. energy: -2.155 local terms energy: -580.385129 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -133.879 flat angles C4'-P-C4' energy: -125.047 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2572.125983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.125983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.827644 (E_RNA) where: Base-Base interactions energy: -1829.245 where: short stacking energy: -767.357 Base-Backbone interact. energy: -2.171 local terms energy: -745.412166 where: bonds (distance) C4'-P energy: -138.478 bonds (distance) P-C4' energy: -128.304 flat angles C4'-P-C4' energy: -162.678 flat angles P-C4'-P energy: -99.358 tors. eta vs tors. theta energy: -216.594 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2519.734858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.734858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.284272 (E_RNA) where: Base-Base interactions energy: -1799.007 where: short stacking energy: -746.512 Base-Backbone interact. energy: -2.374 local terms energy: -721.902851 where: bonds (distance) C4'-P energy: -129.892 bonds (distance) P-C4' energy: -127.390 flat angles C4'-P-C4' energy: -151.505 flat angles P-C4'-P energy: -96.921 tors. eta vs tors. theta energy: -216.196 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2494.837386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.837386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.016294 (E_RNA) where: Base-Base interactions energy: -1765.588 where: short stacking energy: -738.013 Base-Backbone interact. energy: -1.832 local terms energy: -731.596328 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -117.446 flat angles C4'-P-C4' energy: -149.009 flat angles P-C4'-P energy: -117.967 tors. eta vs tors. theta energy: -218.441 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2402.619737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.619737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.353975 (E_RNA) where: Base-Base interactions energy: -1713.506 where: short stacking energy: -733.099 Base-Backbone interact. energy: -3.442 local terms energy: -689.405406 where: bonds (distance) C4'-P energy: -112.882 bonds (distance) P-C4' energy: -119.814 flat angles C4'-P-C4' energy: -149.641 flat angles P-C4'-P energy: -91.294 tors. eta vs tors. theta energy: -215.774 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2393.340532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.340532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.121624 (E_RNA) where: Base-Base interactions energy: -1714.852 where: short stacking energy: -702.858 Base-Backbone interact. energy: -2.501 local terms energy: -678.768718 where: bonds (distance) C4'-P energy: -117.136 bonds (distance) P-C4' energy: -116.916 flat angles C4'-P-C4' energy: -139.311 flat angles P-C4'-P energy: -98.780 tors. eta vs tors. theta energy: -206.626 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2367.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.436069 (E_RNA) where: Base-Base interactions energy: -1690.432 where: short stacking energy: -689.310 Base-Backbone interact. energy: -1.737 local terms energy: -677.266432 where: bonds (distance) C4'-P energy: -102.996 bonds (distance) P-C4' energy: -116.561 flat angles C4'-P-C4' energy: -147.164 flat angles P-C4'-P energy: -105.226 tors. eta vs tors. theta energy: -205.320 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2237.157624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.157624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.437792 (E_RNA) where: Base-Base interactions energy: -1607.491 where: short stacking energy: -653.784 Base-Backbone interact. energy: -1.891 local terms energy: -632.056486 where: bonds (distance) C4'-P energy: -113.443 bonds (distance) P-C4' energy: -97.742 flat angles C4'-P-C4' energy: -151.446 flat angles P-C4'-P energy: -76.670 tors. eta vs tors. theta energy: -192.755 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2109.806614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.806614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.840803 (E_RNA) where: Base-Base interactions energy: -1559.345 where: short stacking energy: -644.189 Base-Backbone interact. energy: -2.004 local terms energy: -559.492460 where: bonds (distance) C4'-P energy: -101.630 bonds (distance) P-C4' energy: -95.455 flat angles C4'-P-C4' energy: -118.661 flat angles P-C4'-P energy: -60.182 tors. eta vs tors. theta energy: -183.564 Dist. restrs. and SS energy: 11.034 (S_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: 187 Temperature: 1.300000 Total energy: -2118.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.411776 (E_RNA) where: Base-Base interactions energy: -1565.546 where: short stacking energy: -633.649 Base-Backbone interact. energy: -3.540 local terms energy: -557.326132 where: bonds (distance) C4'-P energy: -105.642 bonds (distance) P-C4' energy: -83.348 flat angles C4'-P-C4' energy: -105.805 flat angles P-C4'-P energy: -76.250 tors. eta vs tors. theta energy: -186.281 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -2029.062764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.062764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.249977 (E_RNA) where: Base-Base interactions energy: -1437.957 where: short stacking energy: -576.418 Base-Backbone interact. energy: -1.645 local terms energy: -598.647238 where: bonds (distance) C4'-P energy: -115.376 bonds (distance) P-C4' energy: -103.815 flat angles C4'-P-C4' energy: -120.516 flat angles P-C4'-P energy: -89.692 tors. eta vs tors. theta energy: -169.248 Dist. restrs. and SS energy: 9.187 (S_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: 188 Temperature: 0.900000 Total energy: -2591.028507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.028507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.871563 (E_RNA) where: Base-Base interactions energy: -1837.240 where: short stacking energy: -759.985 Base-Backbone interact. energy: -1.854 local terms energy: -757.777821 where: bonds (distance) C4'-P energy: -137.301 bonds (distance) P-C4' energy: -134.832 flat angles C4'-P-C4' energy: -161.273 flat angles P-C4'-P energy: -102.706 tors. eta vs tors. theta energy: -221.666 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2503.876445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.876445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.587763 (E_RNA) where: Base-Base interactions energy: -1796.468 where: short stacking energy: -747.821 Base-Backbone interact. energy: -1.900 local terms energy: -709.219752 where: bonds (distance) C4'-P energy: -124.576 bonds (distance) P-C4' energy: -129.733 flat angles C4'-P-C4' energy: -144.912 flat angles P-C4'-P energy: -97.001 tors. eta vs tors. theta energy: -212.998 Dist. restrs. and SS energy: 3.711 (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: 188 Temperature: 1.000000 Total energy: -2479.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.587721 (E_RNA) where: Base-Base interactions energy: -1789.847 where: short stacking energy: -724.329 Base-Backbone interact. energy: 4.401 local terms energy: -697.142119 where: bonds (distance) C4'-P energy: -115.068 bonds (distance) P-C4' energy: -123.442 flat angles C4'-P-C4' energy: -152.680 flat angles P-C4'-P energy: -100.403 tors. eta vs tors. theta energy: -205.549 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2396.382262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.382262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.909372 (E_RNA) where: Base-Base interactions energy: -1700.313 where: short stacking energy: -702.915 Base-Backbone interact. energy: -0.672 local terms energy: -698.924346 where: bonds (distance) C4'-P energy: -118.673 bonds (distance) P-C4' energy: -116.956 flat angles C4'-P-C4' energy: -145.396 flat angles P-C4'-P energy: -112.524 tors. eta vs tors. theta energy: -205.376 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2338.563610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.563610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.754146 (E_RNA) where: Base-Base interactions energy: -1674.325 where: short stacking energy: -677.011 Base-Backbone interact. energy: -2.084 local terms energy: -665.345753 where: bonds (distance) C4'-P energy: -115.453 bonds (distance) P-C4' energy: -114.795 flat angles C4'-P-C4' energy: -139.050 flat angles P-C4'-P energy: -95.723 tors. eta vs tors. theta energy: -200.326 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: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2319.835679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.835679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.663828 (E_RNA) where: Base-Base interactions energy: -1667.977 where: short stacking energy: -688.620 Base-Backbone interact. energy: -2.515 local terms energy: -652.171046 where: bonds (distance) C4'-P energy: -103.417 bonds (distance) P-C4' energy: -103.940 flat angles C4'-P-C4' energy: -144.247 flat angles P-C4'-P energy: -94.403 tors. eta vs tors. theta energy: -206.165 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2193.939339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.939339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.568070 (E_RNA) where: Base-Base interactions energy: -1554.575 where: short stacking energy: -653.000 Base-Backbone interact. energy: 3.397 local terms energy: -650.390969 where: bonds (distance) C4'-P energy: -120.386 bonds (distance) P-C4' energy: -108.160 flat angles C4'-P-C4' energy: -138.655 flat angles P-C4'-P energy: -89.377 tors. eta vs tors. theta energy: -193.813 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2214.857346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.857346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.897219 (E_RNA) where: Base-Base interactions energy: -1611.926 where: short stacking energy: -664.613 Base-Backbone interact. energy: -0.699 local terms energy: -605.271305 where: bonds (distance) C4'-P energy: -88.308 bonds (distance) P-C4' energy: -106.064 flat angles C4'-P-C4' energy: -142.866 flat angles P-C4'-P energy: -68.713 tors. eta vs tors. theta energy: -199.320 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2122.454780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.454780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.092610 (E_RNA) where: Base-Base interactions energy: -1540.049 where: short stacking energy: -633.660 Base-Backbone interact. energy: -2.180 local terms energy: -588.863516 where: bonds (distance) C4'-P energy: -100.878 bonds (distance) P-C4' energy: -91.049 flat angles C4'-P-C4' energy: -123.963 flat angles P-C4'-P energy: -86.030 tors. eta vs tors. theta energy: -186.943 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -2041.959177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.959177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.709948 (E_RNA) where: Base-Base interactions energy: -1500.440 where: short stacking energy: -594.382 Base-Backbone interact. energy: -3.416 local terms energy: -545.854700 where: bonds (distance) C4'-P energy: -85.890 bonds (distance) P-C4' energy: -96.518 flat angles C4'-P-C4' energy: -126.612 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -167.657 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2557.953082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.953082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.276175 (E_RNA) where: Base-Base interactions energy: -1829.706 where: short stacking energy: -758.338 Base-Backbone interact. energy: -0.877 local terms energy: -732.692783 where: bonds (distance) C4'-P energy: -120.336 bonds (distance) P-C4' energy: -125.359 flat angles C4'-P-C4' energy: -156.128 flat angles P-C4'-P energy: -103.051 tors. eta vs tors. theta energy: -227.819 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2546.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.384720 (E_RNA) where: Base-Base interactions energy: -1820.649 where: short stacking energy: -755.001 Base-Backbone interact. energy: -1.804 local terms energy: -726.931362 where: bonds (distance) C4'-P energy: -123.981 bonds (distance) P-C4' energy: -127.335 flat angles C4'-P-C4' energy: -147.478 flat angles P-C4'-P energy: -106.949 tors. eta vs tors. theta energy: -221.188 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2484.757369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.757369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.327166 (E_RNA) where: Base-Base interactions energy: -1769.207 where: short stacking energy: -726.798 Base-Backbone interact. energy: -2.540 local terms energy: -717.580205 where: bonds (distance) C4'-P energy: -122.138 bonds (distance) P-C4' energy: -130.249 flat angles C4'-P-C4' energy: -157.945 flat angles P-C4'-P energy: -102.126 tors. eta vs tors. theta energy: -205.121 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2452.278434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.278434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.602979 (E_RNA) where: Base-Base interactions energy: -1749.533 where: short stacking energy: -717.475 Base-Backbone interact. energy: -3.531 local terms energy: -702.538697 where: bonds (distance) C4'-P energy: -117.960 bonds (distance) P-C4' energy: -131.913 flat angles C4'-P-C4' energy: -143.656 flat angles P-C4'-P energy: -97.996 tors. eta vs tors. theta energy: -211.014 Dist. restrs. and SS energy: 3.325 (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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2331.686340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.686340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.078407 (E_RNA) where: Base-Base interactions energy: -1664.381 where: short stacking energy: -708.269 Base-Backbone interact. energy: -3.573 local terms energy: -668.124752 where: bonds (distance) C4'-P energy: -123.606 bonds (distance) P-C4' energy: -127.541 flat angles C4'-P-C4' energy: -126.846 flat angles P-C4'-P energy: -89.073 tors. eta vs tors. theta energy: -201.059 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2319.264343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.264343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.480073 (E_RNA) where: Base-Base interactions energy: -1673.133 where: short stacking energy: -697.719 Base-Backbone interact. energy: -3.289 local terms energy: -648.058067 where: bonds (distance) C4'-P energy: -102.700 bonds (distance) P-C4' energy: -114.169 flat angles C4'-P-C4' energy: -142.120 flat angles P-C4'-P energy: -86.818 tors. eta vs tors. theta energy: -202.251 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2240.494927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.494927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.284185 (E_RNA) where: Base-Base interactions energy: -1615.955 where: short stacking energy: -676.429 Base-Backbone interact. energy: 0.136 local terms energy: -632.464774 where: bonds (distance) C4'-P energy: -113.730 bonds (distance) P-C4' energy: -110.079 flat angles C4'-P-C4' energy: -131.233 flat angles P-C4'-P energy: -89.183 tors. eta vs tors. theta energy: -188.240 Dist. restrs. and SS energy: 7.789 (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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2180.594013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.282410 (E_RNA) where: Base-Base interactions energy: -1565.901 where: short stacking energy: -663.139 Base-Backbone interact. energy: 3.302 local terms energy: -622.683353 where: bonds (distance) C4'-P energy: -107.509 bonds (distance) P-C4' energy: -102.006 flat angles C4'-P-C4' energy: -129.363 flat angles P-C4'-P energy: -92.358 tors. eta vs tors. theta energy: -191.447 Dist. restrs. and SS energy: 4.688 (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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2139.316571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.316571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.840546 (E_RNA) where: Base-Base interactions energy: -1554.003 where: short stacking energy: -651.334 Base-Backbone interact. energy: -2.888 local terms energy: -587.949578 where: bonds (distance) C4'-P energy: -104.930 bonds (distance) P-C4' energy: -84.844 flat angles C4'-P-C4' energy: -125.627 flat angles P-C4'-P energy: -81.181 tors. eta vs tors. theta energy: -191.368 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -2008.473575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.473575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.567253 (E_RNA) where: Base-Base interactions energy: -1453.179 where: short stacking energy: -567.634 Base-Backbone interact. energy: 3.233 local terms energy: -566.620561 where: bonds (distance) C4'-P energy: -103.761 bonds (distance) P-C4' energy: -109.531 flat angles C4'-P-C4' energy: -115.873 flat angles P-C4'-P energy: -75.143 tors. eta vs tors. theta energy: -162.312 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: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2599.458696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.458696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.545897 (E_RNA) where: Base-Base interactions energy: -1856.580 where: short stacking energy: -762.291 Base-Backbone interact. energy: -2.239 local terms energy: -743.726769 where: bonds (distance) C4'-P energy: -138.353 bonds (distance) P-C4' energy: -137.048 flat angles C4'-P-C4' energy: -151.082 flat angles P-C4'-P energy: -98.234 tors. eta vs tors. theta energy: -219.010 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2529.909970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.909970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.216348 (E_RNA) where: Base-Base interactions energy: -1833.479 where: short stacking energy: -747.649 Base-Backbone interact. energy: -2.233 local terms energy: -699.504150 where: bonds (distance) C4'-P energy: -115.019 bonds (distance) P-C4' energy: -125.538 flat angles C4'-P-C4' energy: -146.952 flat angles P-C4'-P energy: -95.710 tors. eta vs tors. theta energy: -216.286 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2478.478317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.060031 (E_RNA) where: Base-Base interactions energy: -1771.617 where: short stacking energy: -738.092 Base-Backbone interact. energy: -0.508 local terms energy: -709.935617 where: bonds (distance) C4'-P energy: -128.939 bonds (distance) P-C4' energy: -121.216 flat angles C4'-P-C4' energy: -147.133 flat angles P-C4'-P energy: -99.269 tors. eta vs tors. theta energy: -213.379 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2410.317832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.317832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.925104 (E_RNA) where: Base-Base interactions energy: -1728.892 where: short stacking energy: -729.958 Base-Backbone interact. energy: -2.686 local terms energy: -682.346559 where: bonds (distance) C4'-P energy: -119.916 bonds (distance) P-C4' energy: -124.748 flat angles C4'-P-C4' energy: -137.856 flat angles P-C4'-P energy: -83.760 tors. eta vs tors. theta energy: -216.066 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2349.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.207649 (E_RNA) where: Base-Base interactions energy: -1706.758 where: short stacking energy: -703.697 Base-Backbone interact. energy: -0.035 local terms energy: -645.414763 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -122.315 flat angles C4'-P-C4' energy: -140.567 flat angles P-C4'-P energy: -89.543 tors. eta vs tors. theta energy: -199.095 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2269.477954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.477954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.562371 (E_RNA) where: Base-Base interactions energy: -1656.138 where: short stacking energy: -678.863 Base-Backbone interact. energy: -1.473 local terms energy: -616.951437 where: bonds (distance) C4'-P energy: -107.517 bonds (distance) P-C4' energy: -109.269 flat angles C4'-P-C4' energy: -126.907 flat angles P-C4'-P energy: -91.977 tors. eta vs tors. theta energy: -181.282 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2213.623774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.623774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.598747 (E_RNA) where: Base-Base interactions energy: -1574.680 where: short stacking energy: -640.487 Base-Backbone interact. energy: -2.262 local terms energy: -640.656596 where: bonds (distance) C4'-P energy: -116.554 bonds (distance) P-C4' energy: -117.702 flat angles C4'-P-C4' energy: -124.293 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -186.938 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2169.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.263091 (E_RNA) where: Base-Base interactions energy: -1545.148 where: short stacking energy: -646.880 Base-Backbone interact. energy: -2.804 local terms energy: -628.311018 where: bonds (distance) C4'-P energy: -90.970 bonds (distance) P-C4' energy: -123.573 flat angles C4'-P-C4' energy: -128.679 flat angles P-C4'-P energy: -89.175 tors. eta vs tors. theta energy: -195.914 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2145.853753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.853753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.472686 (E_RNA) where: Base-Base interactions energy: -1529.232 where: short stacking energy: -626.989 Base-Backbone interact. energy: -0.773 local terms energy: -620.467131 where: bonds (distance) C4'-P energy: -103.880 bonds (distance) P-C4' energy: -119.905 flat angles C4'-P-C4' energy: -127.185 flat angles P-C4'-P energy: -83.523 tors. eta vs tors. theta energy: -185.974 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -2036.857328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.857328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.524182 (E_RNA) where: Base-Base interactions energy: -1495.952 where: short stacking energy: -581.707 Base-Backbone interact. energy: -4.656 local terms energy: -542.915802 where: bonds (distance) C4'-P energy: -101.523 bonds (distance) P-C4' energy: -101.008 flat angles C4'-P-C4' energy: -107.543 flat angles P-C4'-P energy: -68.121 tors. eta vs tors. theta energy: -164.721 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2618.566394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.566394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.653391 (E_RNA) where: Base-Base interactions energy: -1891.281 where: short stacking energy: -772.831 Base-Backbone interact. energy: 1.876 local terms energy: -731.248214 where: bonds (distance) C4'-P energy: -129.298 bonds (distance) P-C4' energy: -117.779 flat angles C4'-P-C4' energy: -145.558 flat angles P-C4'-P energy: -113.333 tors. eta vs tors. theta energy: -225.279 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2498.295274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.295274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.530129 (E_RNA) where: Base-Base interactions energy: -1778.995 where: short stacking energy: -721.982 Base-Backbone interact. energy: -3.772 local terms energy: -719.763193 where: bonds (distance) C4'-P energy: -141.288 bonds (distance) P-C4' energy: -123.250 flat angles C4'-P-C4' energy: -140.981 flat angles P-C4'-P energy: -106.840 tors. eta vs tors. theta energy: -207.405 Dist. restrs. and SS energy: 4.235 (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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2478.333087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.333087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.157935 (E_RNA) where: Base-Base interactions energy: -1758.118 where: short stacking energy: -731.616 Base-Backbone interact. energy: -0.152 local terms energy: -727.888099 where: bonds (distance) C4'-P energy: -133.473 bonds (distance) P-C4' energy: -121.104 flat angles C4'-P-C4' energy: -143.664 flat angles P-C4'-P energy: -114.081 tors. eta vs tors. theta energy: -215.565 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2407.793243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.793243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.754782 (E_RNA) where: Base-Base interactions energy: -1726.235 where: short stacking energy: -692.919 Base-Backbone interact. energy: -0.674 local terms energy: -682.846425 where: bonds (distance) C4'-P energy: -117.299 bonds (distance) P-C4' energy: -130.961 flat angles C4'-P-C4' energy: -144.021 flat angles P-C4'-P energy: -91.206 tors. eta vs tors. theta energy: -199.359 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2373.307525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.307525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.174008 (E_RNA) where: Base-Base interactions energy: -1721.652 where: short stacking energy: -718.261 Base-Backbone interact. energy: -2.283 local terms energy: -652.239190 where: bonds (distance) C4'-P energy: -95.973 bonds (distance) P-C4' energy: -117.048 flat angles C4'-P-C4' energy: -142.510 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -202.489 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2297.852143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.852143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.266107 (E_RNA) where: Base-Base interactions energy: -1631.139 where: short stacking energy: -684.183 Base-Backbone interact. energy: -2.253 local terms energy: -667.874810 where: bonds (distance) C4'-P energy: -111.094 bonds (distance) P-C4' energy: -127.438 flat angles C4'-P-C4' energy: -137.268 flat angles P-C4'-P energy: -89.796 tors. eta vs tors. theta energy: -202.279 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2250.089767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.089767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.298040 (E_RNA) where: Base-Base interactions energy: -1606.367 where: short stacking energy: -671.072 Base-Backbone interact. energy: -1.065 local terms energy: -644.865443 where: bonds (distance) C4'-P energy: -116.276 bonds (distance) P-C4' energy: -109.540 flat angles C4'-P-C4' energy: -139.992 flat angles P-C4'-P energy: -80.730 tors. eta vs tors. theta energy: -198.328 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2186.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.345453 (E_RNA) where: Base-Base interactions energy: -1549.183 where: short stacking energy: -651.599 Base-Backbone interact. energy: -1.520 local terms energy: -639.642189 where: bonds (distance) C4'-P energy: -100.687 bonds (distance) P-C4' energy: -133.504 flat angles C4'-P-C4' energy: -124.779 flat angles P-C4'-P energy: -81.642 tors. eta vs tors. theta energy: -199.029 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2156.831334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.831334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.801475 (E_RNA) where: Base-Base interactions energy: -1571.463 where: short stacking energy: -647.381 Base-Backbone interact. energy: -3.196 local terms energy: -590.142599 where: bonds (distance) C4'-P energy: -97.563 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -136.794 flat angles P-C4'-P energy: -71.147 tors. eta vs tors. theta energy: -195.961 Dist. restrs. and SS energy: 7.970 (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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -2021.621937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.621937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.288999 (E_RNA) where: Base-Base interactions energy: -1491.081 where: short stacking energy: -605.809 Base-Backbone interact. energy: -0.720 local terms energy: -537.487732 where: bonds (distance) C4'-P energy: -98.934 bonds (distance) P-C4' energy: -86.149 flat angles C4'-P-C4' energy: -121.793 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -173.546 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2590.680724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.680724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.641131 (E_RNA) where: Base-Base interactions energy: -1821.560 where: short stacking energy: -736.988 Base-Backbone interact. energy: -2.958 local terms energy: -769.123478 where: bonds (distance) C4'-P energy: -135.239 bonds (distance) P-C4' energy: -133.934 flat angles C4'-P-C4' energy: -155.581 flat angles P-C4'-P energy: -118.775 tors. eta vs tors. theta energy: -225.593 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: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2537.464580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.464580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.646347 (E_RNA) where: Base-Base interactions energy: -1812.855 where: short stacking energy: -750.384 Base-Backbone interact. energy: -2.623 local terms energy: -728.168168 where: bonds (distance) C4'-P energy: -144.120 bonds (distance) P-C4' energy: -124.941 flat angles C4'-P-C4' energy: -151.691 flat angles P-C4'-P energy: -91.548 tors. eta vs tors. theta energy: -215.868 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2483.013447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.013447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.405825 (E_RNA) where: Base-Base interactions energy: -1796.865 where: short stacking energy: -743.610 Base-Backbone interact. energy: -1.285 local terms energy: -689.255912 where: bonds (distance) C4'-P energy: -114.554 bonds (distance) P-C4' energy: -114.934 flat angles C4'-P-C4' energy: -148.371 flat angles P-C4'-P energy: -92.568 tors. eta vs tors. theta energy: -218.830 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2405.443994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.443994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.908639 (E_RNA) where: Base-Base interactions energy: -1736.883 where: short stacking energy: -703.098 Base-Backbone interact. energy: -0.833 local terms energy: -673.192940 where: bonds (distance) C4'-P energy: -123.506 bonds (distance) P-C4' energy: -117.602 flat angles C4'-P-C4' energy: -136.806 flat angles P-C4'-P energy: -91.966 tors. eta vs tors. theta energy: -203.314 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2369.494101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.494101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.351350 (E_RNA) where: Base-Base interactions energy: -1711.983 where: short stacking energy: -687.131 Base-Backbone interact. energy: -2.801 local terms energy: -658.567063 where: bonds (distance) C4'-P energy: -107.307 bonds (distance) P-C4' energy: -109.390 flat angles C4'-P-C4' energy: -150.074 flat angles P-C4'-P energy: -91.283 tors. eta vs tors. theta energy: -200.514 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2273.118202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.118202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.465429 (E_RNA) where: Base-Base interactions energy: -1627.492 where: short stacking energy: -662.113 Base-Backbone interact. energy: -1.298 local terms energy: -647.675555 where: bonds (distance) C4'-P energy: -114.096 bonds (distance) P-C4' energy: -113.327 flat angles C4'-P-C4' energy: -133.380 flat angles P-C4'-P energy: -92.498 tors. eta vs tors. theta energy: -194.375 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2254.402563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.402563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.472224 (E_RNA) where: Base-Base interactions energy: -1609.258 where: short stacking energy: -684.252 Base-Backbone interact. energy: -0.986 local terms energy: -647.228198 where: bonds (distance) C4'-P energy: -116.836 bonds (distance) P-C4' energy: -106.328 flat angles C4'-P-C4' energy: -135.904 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -205.935 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2165.154287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.154287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.123649 (E_RNA) where: Base-Base interactions energy: -1579.263 where: short stacking energy: -648.581 Base-Backbone interact. energy: 2.730 local terms energy: -593.590228 where: bonds (distance) C4'-P energy: -100.310 bonds (distance) P-C4' energy: -90.859 flat angles C4'-P-C4' energy: -126.630 flat angles P-C4'-P energy: -81.327 tors. eta vs tors. theta energy: -194.464 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2114.726384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.726384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.861211 (E_RNA) where: Base-Base interactions energy: -1506.655 where: short stacking energy: -624.558 Base-Backbone interact. energy: 1.581 local terms energy: -615.787150 where: bonds (distance) C4'-P energy: -99.967 bonds (distance) P-C4' energy: -102.850 flat angles C4'-P-C4' energy: -149.152 flat angles P-C4'-P energy: -89.019 tors. eta vs tors. theta energy: -174.800 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -2005.831788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.760692 (E_RNA) where: Base-Base interactions energy: -1456.143 where: short stacking energy: -578.181 Base-Backbone interact. energy: 0.430 local terms energy: -558.047653 where: bonds (distance) C4'-P energy: -116.061 bonds (distance) P-C4' energy: -99.164 flat angles C4'-P-C4' energy: -103.995 flat angles P-C4'-P energy: -84.839 tors. eta vs tors. theta energy: -153.988 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2606.344341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.344341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.650674 (E_RNA) where: Base-Base interactions energy: -1842.616 where: short stacking energy: -769.979 Base-Backbone interact. energy: -2.575 local terms energy: -762.460114 where: bonds (distance) C4'-P energy: -134.395 bonds (distance) P-C4' energy: -134.734 flat angles C4'-P-C4' energy: -160.216 flat angles P-C4'-P energy: -105.866 tors. eta vs tors. theta energy: -227.250 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2506.695742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.695742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.103711 (E_RNA) where: Base-Base interactions energy: -1781.063 where: short stacking energy: -748.478 Base-Backbone interact. energy: 0.504 local terms energy: -730.544053 where: bonds (distance) C4'-P energy: -123.566 bonds (distance) P-C4' energy: -141.375 flat angles C4'-P-C4' energy: -147.928 flat angles P-C4'-P energy: -99.126 tors. eta vs tors. theta energy: -218.549 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: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2503.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.323765 (E_RNA) where: Base-Base interactions energy: -1791.851 where: short stacking energy: -747.899 Base-Backbone interact. energy: -2.758 local terms energy: -714.715153 where: bonds (distance) C4'-P energy: -104.624 bonds (distance) P-C4' energy: -130.421 flat angles C4'-P-C4' energy: -152.227 flat angles P-C4'-P energy: -107.885 tors. eta vs tors. theta energy: -219.558 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2434.118056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.118056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.094048 (E_RNA) where: Base-Base interactions energy: -1746.441 where: short stacking energy: -712.935 Base-Backbone interact. energy: -3.454 local terms energy: -686.199319 where: bonds (distance) C4'-P energy: -111.486 bonds (distance) P-C4' energy: -124.940 flat angles C4'-P-C4' energy: -148.987 flat angles P-C4'-P energy: -94.895 tors. eta vs tors. theta energy: -205.892 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2375.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.288549 (E_RNA) where: Base-Base interactions energy: -1678.685 where: short stacking energy: -683.033 Base-Backbone interact. energy: 0.149 local terms energy: -702.752917 where: bonds (distance) C4'-P energy: -122.160 bonds (distance) P-C4' energy: -126.723 flat angles C4'-P-C4' energy: -147.835 flat angles P-C4'-P energy: -103.671 tors. eta vs tors. theta energy: -202.363 Dist. restrs. and SS energy: 5.577 (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: 193 Temperature: 1.150000 Total energy: -2257.892509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.892509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.361746 (E_RNA) where: Base-Base interactions energy: -1607.398 where: short stacking energy: -650.573 Base-Backbone interact. energy: -1.254 local terms energy: -651.709801 where: bonds (distance) C4'-P energy: -102.533 bonds (distance) P-C4' energy: -116.386 flat angles C4'-P-C4' energy: -138.287 flat angles P-C4'-P energy: -93.924 tors. eta vs tors. theta energy: -200.580 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2225.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.205938 (E_RNA) where: Base-Base interactions energy: -1611.472 where: short stacking energy: -656.173 Base-Backbone interact. energy: -2.080 local terms energy: -615.653311 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -122.948 flat angles C4'-P-C4' energy: -118.957 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -198.325 Dist. restrs. and SS energy: 3.991 (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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2149.719485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.719485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.674566 (E_RNA) where: Base-Base interactions energy: -1539.970 where: short stacking energy: -620.883 Base-Backbone interact. energy: -4.418 local terms energy: -608.286729 where: bonds (distance) C4'-P energy: -108.384 bonds (distance) P-C4' energy: -98.124 flat angles C4'-P-C4' energy: -128.640 flat angles P-C4'-P energy: -86.315 tors. eta vs tors. theta energy: -186.822 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2111.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.226086 (E_RNA) where: Base-Base interactions energy: -1515.600 where: short stacking energy: -610.262 Base-Backbone interact. energy: -0.667 local terms energy: -598.959632 where: bonds (distance) C4'-P energy: -103.133 bonds (distance) P-C4' energy: -106.951 flat angles C4'-P-C4' energy: -125.937 flat angles P-C4'-P energy: -84.598 tors. eta vs tors. theta energy: -178.341 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -2038.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.031932 (E_RNA) where: Base-Base interactions energy: -1482.437 where: short stacking energy: -603.292 Base-Backbone interact. energy: 0.086 local terms energy: -560.681627 where: bonds (distance) C4'-P energy: -98.286 bonds (distance) P-C4' energy: -88.770 flat angles C4'-P-C4' energy: -119.362 flat angles P-C4'-P energy: -89.663 tors. eta vs tors. theta energy: -164.600 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2557.995810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.995810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.301269 (E_RNA) where: Base-Base interactions energy: -1812.747 where: short stacking energy: -774.286 Base-Backbone interact. energy: -1.777 local terms energy: -744.777382 where: bonds (distance) C4'-P energy: -135.375 bonds (distance) P-C4' energy: -126.637 flat angles C4'-P-C4' energy: -152.618 flat angles P-C4'-P energy: -101.715 tors. eta vs tors. theta energy: -228.433 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2503.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.152071 (E_RNA) where: Base-Base interactions energy: -1801.984 where: short stacking energy: -738.564 Base-Backbone interact. energy: -3.976 local terms energy: -701.192543 where: bonds (distance) C4'-P energy: -108.928 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -143.095 flat angles P-C4'-P energy: -109.325 tors. eta vs tors. theta energy: -206.823 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2480.776894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.776894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.572690 (E_RNA) where: Base-Base interactions energy: -1775.577 where: short stacking energy: -732.774 Base-Backbone interact. energy: -1.816 local terms energy: -710.179544 where: bonds (distance) C4'-P energy: -124.432 bonds (distance) P-C4' energy: -115.456 flat angles C4'-P-C4' energy: -160.082 flat angles P-C4'-P energy: -97.153 tors. eta vs tors. theta energy: -213.057 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2409.184440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.184440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.500218 (E_RNA) where: Base-Base interactions energy: -1718.553 where: short stacking energy: -721.990 Base-Backbone interact. energy: -3.447 local terms energy: -689.500906 where: bonds (distance) C4'-P energy: -114.769 bonds (distance) P-C4' energy: -112.571 flat angles C4'-P-C4' energy: -145.133 flat angles P-C4'-P energy: -105.971 tors. eta vs tors. theta energy: -211.057 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2433.263465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.263465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.467368 (E_RNA) where: Base-Base interactions energy: -1744.976 where: short stacking energy: -719.381 Base-Backbone interact. energy: -2.528 local terms energy: -692.963719 where: bonds (distance) C4'-P energy: -102.730 bonds (distance) P-C4' energy: -121.143 flat angles C4'-P-C4' energy: -150.514 flat angles P-C4'-P energy: -97.454 tors. eta vs tors. theta energy: -221.123 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2286.922292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.922292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.284650 (E_RNA) where: Base-Base interactions energy: -1636.488 where: short stacking energy: -683.705 Base-Backbone interact. energy: -1.890 local terms energy: -652.906841 where: bonds (distance) C4'-P energy: -115.053 bonds (distance) P-C4' energy: -108.671 flat angles C4'-P-C4' energy: -139.923 flat angles P-C4'-P energy: -85.643 tors. eta vs tors. theta energy: -203.617 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2234.569155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.569155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.008067 (E_RNA) where: Base-Base interactions energy: -1600.340 where: short stacking energy: -645.502 Base-Backbone interact. energy: 1.760 local terms energy: -640.427745 where: bonds (distance) C4'-P energy: -111.420 bonds (distance) P-C4' energy: -101.820 flat angles C4'-P-C4' energy: -126.238 flat angles P-C4'-P energy: -96.003 tors. eta vs tors. theta energy: -204.946 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2190.343531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.343531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.717111 (E_RNA) where: Base-Base interactions energy: -1560.487 where: short stacking energy: -642.725 Base-Backbone interact. energy: -3.574 local terms energy: -631.655765 where: bonds (distance) C4'-P energy: -112.887 bonds (distance) P-C4' energy: -101.419 flat angles C4'-P-C4' energy: -131.741 flat angles P-C4'-P energy: -76.871 tors. eta vs tors. theta energy: -208.737 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2076.984898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.984898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.727159 (E_RNA) where: Base-Base interactions energy: -1507.705 where: short stacking energy: -623.647 Base-Backbone interact. energy: 3.805 local terms energy: -581.826669 where: bonds (distance) C4'-P energy: -92.066 bonds (distance) P-C4' energy: -122.255 flat angles C4'-P-C4' energy: -130.455 flat angles P-C4'-P energy: -70.234 tors. eta vs tors. theta energy: -166.816 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1999.195203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.195203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.582650 (E_RNA) where: Base-Base interactions energy: -1465.656 where: short stacking energy: -592.234 Base-Backbone interact. energy: -0.199 local terms energy: -540.728231 where: bonds (distance) C4'-P energy: -101.049 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -121.434 flat angles P-C4'-P energy: -76.087 tors. eta vs tors. theta energy: -157.449 Dist. restrs. and SS energy: 7.387 (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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2558.224308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.224308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.685921 (E_RNA) where: Base-Base interactions energy: -1841.819 where: short stacking energy: -774.270 Base-Backbone interact. energy: -2.481 local terms energy: -717.386417 where: bonds (distance) C4'-P energy: -122.683 bonds (distance) P-C4' energy: -125.372 flat angles C4'-P-C4' energy: -149.658 flat angles P-C4'-P energy: -88.558 tors. eta vs tors. theta energy: -231.116 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2510.413227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.413227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.033241 (E_RNA) where: Base-Base interactions energy: -1804.023 where: short stacking energy: -739.953 Base-Backbone interact. energy: 1.291 local terms energy: -711.301005 where: bonds (distance) C4'-P energy: -135.272 bonds (distance) P-C4' energy: -116.253 flat angles C4'-P-C4' energy: -151.166 flat angles P-C4'-P energy: -98.774 tors. eta vs tors. theta energy: -209.836 Dist. restrs. and SS energy: 3.620 (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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2494.015784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.015784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.795651 (E_RNA) where: Base-Base interactions energy: -1779.813 where: short stacking energy: -750.622 Base-Backbone interact. energy: -2.173 local terms energy: -720.810042 where: bonds (distance) C4'-P energy: -116.961 bonds (distance) P-C4' energy: -129.452 flat angles C4'-P-C4' energy: -146.672 flat angles P-C4'-P energy: -101.906 tors. eta vs tors. theta energy: -225.819 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2427.465428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.465428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.777071 (E_RNA) where: Base-Base interactions energy: -1737.801 where: short stacking energy: -732.908 Base-Backbone interact. energy: -1.985 local terms energy: -690.991023 where: bonds (distance) C4'-P energy: -106.560 bonds (distance) P-C4' energy: -123.976 flat angles C4'-P-C4' energy: -157.941 flat angles P-C4'-P energy: -94.552 tors. eta vs tors. theta energy: -207.963 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2384.335961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.335961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.356633 (E_RNA) where: Base-Base interactions energy: -1701.545 where: short stacking energy: -722.123 Base-Backbone interact. energy: 0.220 local terms energy: -687.031862 where: bonds (distance) C4'-P energy: -112.069 bonds (distance) P-C4' energy: -111.987 flat angles C4'-P-C4' energy: -145.727 flat angles P-C4'-P energy: -113.517 tors. eta vs tors. theta energy: -203.732 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2270.838207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.838207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.049627 (E_RNA) where: Base-Base interactions energy: -1628.047 where: short stacking energy: -660.517 Base-Backbone interact. energy: -3.171 local terms energy: -644.831881 where: bonds (distance) C4'-P energy: -112.016 bonds (distance) P-C4' energy: -113.748 flat angles C4'-P-C4' energy: -128.119 flat angles P-C4'-P energy: -95.628 tors. eta vs tors. theta energy: -195.320 Dist. restrs. and SS energy: 5.211 (S_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: -2241.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.706518 (E_RNA) where: Base-Base interactions energy: -1613.676 where: short stacking energy: -674.411 Base-Backbone interact. energy: -0.514 local terms energy: -632.516806 where: bonds (distance) C4'-P energy: -89.848 bonds (distance) P-C4' energy: -111.157 flat angles C4'-P-C4' energy: -142.482 flat angles P-C4'-P energy: -90.043 tors. eta vs tors. theta energy: -198.987 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2152.276747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.276747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.666429 (E_RNA) where: Base-Base interactions energy: -1564.462 where: short stacking energy: -639.798 Base-Backbone interact. energy: 0.157 local terms energy: -595.361839 where: bonds (distance) C4'-P energy: -94.851 bonds (distance) P-C4' energy: -112.225 flat angles C4'-P-C4' energy: -129.158 flat angles P-C4'-P energy: -82.832 tors. eta vs tors. theta energy: -176.296 Dist. restrs. and SS energy: 7.390 (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: 195 Temperature: 1.300000 Total energy: -2124.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.295502 (E_RNA) where: Base-Base interactions energy: -1567.385 where: short stacking energy: -647.468 Base-Backbone interact. energy: -2.168 local terms energy: -558.743258 where: bonds (distance) C4'-P energy: -83.947 bonds (distance) P-C4' energy: -103.030 flat angles C4'-P-C4' energy: -125.420 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -185.758 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -2040.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.021565 (E_RNA) where: Base-Base interactions energy: -1505.443 where: short stacking energy: -618.292 Base-Backbone interact. energy: 1.244 local terms energy: -542.823017 where: bonds (distance) C4'-P energy: -87.132 bonds (distance) P-C4' energy: -92.048 flat angles C4'-P-C4' energy: -113.072 flat angles P-C4'-P energy: -72.452 tors. eta vs tors. theta energy: -178.119 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2551.364638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.364638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.833648 (E_RNA) where: Base-Base interactions energy: -1832.976 where: short stacking energy: -768.671 Base-Backbone interact. energy: -1.439 local terms energy: -720.418522 where: bonds (distance) C4'-P energy: -125.772 bonds (distance) P-C4' energy: -115.395 flat angles C4'-P-C4' energy: -148.068 flat angles P-C4'-P energy: -106.553 tors. eta vs tors. theta energy: -224.630 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2492.243010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.243010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.101492 (E_RNA) where: Base-Base interactions energy: -1778.792 where: short stacking energy: -730.389 Base-Backbone interact. energy: -2.645 local terms energy: -713.664862 where: bonds (distance) C4'-P energy: -132.087 bonds (distance) P-C4' energy: -106.177 flat angles C4'-P-C4' energy: -155.314 flat angles P-C4'-P energy: -99.673 tors. eta vs tors. theta energy: -220.413 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2458.555989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.555989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.920646 (E_RNA) where: Base-Base interactions energy: -1768.891 where: short stacking energy: -738.929 Base-Backbone interact. energy: 1.812 local terms energy: -693.842189 where: bonds (distance) C4'-P energy: -125.347 bonds (distance) P-C4' energy: -124.617 flat angles C4'-P-C4' energy: -142.952 flat angles P-C4'-P energy: -97.795 tors. eta vs tors. theta energy: -203.132 Dist. restrs. and SS energy: 2.365 (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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2445.883584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.883584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.554544 (E_RNA) where: Base-Base interactions energy: -1741.353 where: short stacking energy: -730.106 Base-Backbone interact. energy: -1.062 local terms energy: -706.139997 where: bonds (distance) C4'-P energy: -130.783 bonds (distance) P-C4' energy: -123.303 flat angles C4'-P-C4' energy: -142.274 flat angles P-C4'-P energy: -99.913 tors. eta vs tors. theta energy: -209.867 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: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2381.938927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.938927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.530018 (E_RNA) where: Base-Base interactions energy: -1710.039 where: short stacking energy: -705.888 Base-Backbone interact. energy: -0.679 local terms energy: -673.811198 where: bonds (distance) C4'-P energy: -132.226 bonds (distance) P-C4' energy: -107.607 flat angles C4'-P-C4' energy: -133.459 flat angles P-C4'-P energy: -88.762 tors. eta vs tors. theta energy: -211.757 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2282.940773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.940773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.988791 (E_RNA) where: Base-Base interactions energy: -1647.157 where: short stacking energy: -672.221 Base-Backbone interact. energy: -1.923 local terms energy: -637.908495 where: bonds (distance) C4'-P energy: -111.343 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -136.497 flat angles P-C4'-P energy: -86.460 tors. eta vs tors. theta energy: -201.967 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2254.546868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.546868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.155916 (E_RNA) where: Base-Base interactions energy: -1618.542 where: short stacking energy: -655.047 Base-Backbone interact. energy: -0.943 local terms energy: -640.670799 where: bonds (distance) C4'-P energy: -123.618 bonds (distance) P-C4' energy: -102.466 flat angles C4'-P-C4' energy: -123.121 flat angles P-C4'-P energy: -87.703 tors. eta vs tors. theta energy: -203.763 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2221.005156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.005156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.822566 (E_RNA) where: Base-Base interactions energy: -1600.497 where: short stacking energy: -650.098 Base-Backbone interact. energy: -2.901 local terms energy: -623.424329 where: bonds (distance) C4'-P energy: -88.906 bonds (distance) P-C4' energy: -120.668 flat angles C4'-P-C4' energy: -134.941 flat angles P-C4'-P energy: -87.569 tors. eta vs tors. theta energy: -191.340 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -2126.924983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.924983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.681201 (E_RNA) where: Base-Base interactions energy: -1542.399 where: short stacking energy: -631.067 Base-Backbone interact. energy: -1.999 local terms energy: -590.283079 where: bonds (distance) C4'-P energy: -103.304 bonds (distance) P-C4' energy: -112.349 flat angles C4'-P-C4' energy: -115.839 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -181.384 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -2043.771052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.771052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.688167 (E_RNA) where: Base-Base interactions energy: -1504.483 where: short stacking energy: -626.807 Base-Backbone interact. energy: -1.364 local terms energy: -544.840913 where: bonds (distance) C4'-P energy: -90.376 bonds (distance) P-C4' energy: -88.915 flat angles C4'-P-C4' energy: -120.225 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -183.056 Dist. restrs. and SS energy: 6.917 (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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2557.849114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.849114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.445102 (E_RNA) where: Base-Base interactions energy: -1810.925 where: short stacking energy: -768.680 Base-Backbone interact. energy: -0.895 local terms energy: -747.625678 where: bonds (distance) C4'-P energy: -127.075 bonds (distance) P-C4' energy: -132.615 flat angles C4'-P-C4' energy: -160.286 flat angles P-C4'-P energy: -109.355 tors. eta vs tors. theta energy: -218.294 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2517.518094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.518094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.191189 (E_RNA) where: Base-Base interactions energy: -1798.462 where: short stacking energy: -727.325 Base-Backbone interact. energy: -3.368 local terms energy: -719.361212 where: bonds (distance) C4'-P energy: -126.986 bonds (distance) P-C4' energy: -130.039 flat angles C4'-P-C4' energy: -144.982 flat angles P-C4'-P energy: -99.759 tors. eta vs tors. theta energy: -217.594 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2455.335478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.335478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.461424 (E_RNA) where: Base-Base interactions energy: -1776.452 where: short stacking energy: -716.052 Base-Backbone interact. energy: -1.278 local terms energy: -681.731329 where: bonds (distance) C4'-P energy: -121.652 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -88.236 tors. eta vs tors. theta energy: -216.289 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2408.459325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.459325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.918174 (E_RNA) where: Base-Base interactions energy: -1725.627 where: short stacking energy: -686.415 Base-Backbone interact. energy: -0.412 local terms energy: -686.879169 where: bonds (distance) C4'-P energy: -115.461 bonds (distance) P-C4' energy: -130.639 flat angles C4'-P-C4' energy: -146.127 flat angles P-C4'-P energy: -95.466 tors. eta vs tors. theta energy: -199.186 Dist. restrs. and SS energy: 4.459 (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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2379.620303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.620303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.963547 (E_RNA) where: Base-Base interactions energy: -1727.849 where: short stacking energy: -695.658 Base-Backbone interact. energy: 3.052 local terms energy: -658.167009 where: bonds (distance) C4'-P energy: -110.184 bonds (distance) P-C4' energy: -111.996 flat angles C4'-P-C4' energy: -145.623 flat angles P-C4'-P energy: -91.458 tors. eta vs tors. theta energy: -198.906 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2281.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.467153 (E_RNA) where: Base-Base interactions energy: -1633.947 where: short stacking energy: -673.263 Base-Backbone interact. energy: -2.611 local terms energy: -648.909654 where: bonds (distance) C4'-P energy: -104.165 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -139.797 flat angles P-C4'-P energy: -87.261 tors. eta vs tors. theta energy: -195.667 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2271.937536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.937536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.600795 (E_RNA) where: Base-Base interactions energy: -1641.999 where: short stacking energy: -659.337 Base-Backbone interact. energy: -1.233 local terms energy: -633.368210 where: bonds (distance) C4'-P energy: -111.792 bonds (distance) P-C4' energy: -121.684 flat angles C4'-P-C4' energy: -132.686 flat angles P-C4'-P energy: -69.002 tors. eta vs tors. theta energy: -198.204 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2176.979594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.979594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.724813 (E_RNA) where: Base-Base interactions energy: -1569.332 where: short stacking energy: -650.573 Base-Backbone interact. energy: -2.398 local terms energy: -611.994910 where: bonds (distance) C4'-P energy: -117.723 bonds (distance) P-C4' energy: -105.499 flat angles C4'-P-C4' energy: -129.962 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -186.603 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2121.406238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.406238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.707464 (E_RNA) where: Base-Base interactions energy: -1549.188 where: short stacking energy: -629.392 Base-Backbone interact. energy: -0.838 local terms energy: -577.681498 where: bonds (distance) C4'-P energy: -90.964 bonds (distance) P-C4' energy: -105.038 flat angles C4'-P-C4' energy: -126.936 flat angles P-C4'-P energy: -68.451 tors. eta vs tors. theta energy: -186.292 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -2042.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.914462 (E_RNA) where: Base-Base interactions energy: -1482.656 where: short stacking energy: -589.821 Base-Backbone interact. energy: -0.886 local terms energy: -566.371787 where: bonds (distance) C4'-P energy: -100.267 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -128.490 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -176.629 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2572.935868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.935868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.317651 (E_RNA) where: Base-Base interactions energy: -1838.857 where: short stacking energy: -769.917 Base-Backbone interact. energy: -2.911 local terms energy: -733.549355 where: bonds (distance) C4'-P energy: -126.033 bonds (distance) P-C4' energy: -119.695 flat angles C4'-P-C4' energy: -157.487 flat angles P-C4'-P energy: -105.665 tors. eta vs tors. theta energy: -224.669 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2506.181969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.181969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.571002 (E_RNA) where: Base-Base interactions energy: -1796.004 where: short stacking energy: -748.619 Base-Backbone interact. energy: -3.480 local terms energy: -709.086974 where: bonds (distance) C4'-P energy: -115.457 bonds (distance) P-C4' energy: -125.276 flat angles C4'-P-C4' energy: -155.148 flat angles P-C4'-P energy: -97.868 tors. eta vs tors. theta energy: -215.337 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2462.880262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.880262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.663062 (E_RNA) where: Base-Base interactions energy: -1736.611 where: short stacking energy: -714.092 Base-Backbone interact. energy: 0.597 local terms energy: -731.648160 where: bonds (distance) C4'-P energy: -122.656 bonds (distance) P-C4' energy: -135.396 flat angles C4'-P-C4' energy: -151.766 flat angles P-C4'-P energy: -104.029 tors. eta vs tors. theta energy: -217.801 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2418.286673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.286673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.374218 (E_RNA) where: Base-Base interactions energy: -1748.519 where: short stacking energy: -719.042 Base-Backbone interact. energy: -2.624 local terms energy: -670.231297 where: bonds (distance) C4'-P energy: -120.853 bonds (distance) P-C4' energy: -104.147 flat angles C4'-P-C4' energy: -150.153 flat angles P-C4'-P energy: -88.355 tors. eta vs tors. theta energy: -206.723 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2334.467135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.467135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.227377 (E_RNA) where: Base-Base interactions energy: -1658.229 where: short stacking energy: -669.926 Base-Backbone interact. energy: -1.707 local terms energy: -678.291557 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -130.223 flat angles C4'-P-C4' energy: -146.753 flat angles P-C4'-P energy: -90.717 tors. eta vs tors. theta energy: -198.779 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2286.749574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.749574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.031883 (E_RNA) where: Base-Base interactions energy: -1670.239 where: short stacking energy: -685.296 Base-Backbone interact. energy: -0.982 local terms energy: -618.810695 where: bonds (distance) C4'-P energy: -96.399 bonds (distance) P-C4' energy: -111.703 flat angles C4'-P-C4' energy: -144.542 flat angles P-C4'-P energy: -86.057 tors. eta vs tors. theta energy: -180.109 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2262.634938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.634938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.860175 (E_RNA) where: Base-Base interactions energy: -1590.712 where: short stacking energy: -666.503 Base-Backbone interact. energy: -0.301 local terms energy: -677.847306 where: bonds (distance) C4'-P energy: -120.324 bonds (distance) P-C4' energy: -129.755 flat angles C4'-P-C4' energy: -136.081 flat angles P-C4'-P energy: -89.836 tors. eta vs tors. theta energy: -201.851 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2131.845061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.845061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.219728 (E_RNA) where: Base-Base interactions energy: -1561.818 where: short stacking energy: -660.764 Base-Backbone interact. energy: -0.021 local terms energy: -575.380361 where: bonds (distance) C4'-P energy: -110.466 bonds (distance) P-C4' energy: -78.058 flat angles C4'-P-C4' energy: -111.797 flat angles P-C4'-P energy: -87.449 tors. eta vs tors. theta energy: -187.611 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2131.151659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.151659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.589170 (E_RNA) where: Base-Base interactions energy: -1570.628 where: short stacking energy: -631.083 Base-Backbone interact. energy: 0.409 local terms energy: -567.369603 where: bonds (distance) C4'-P energy: -105.263 bonds (distance) P-C4' energy: -92.604 flat angles C4'-P-C4' energy: -110.274 flat angles P-C4'-P energy: -69.120 tors. eta vs tors. theta energy: -190.108 Dist. restrs. and SS energy: 6.438 (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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -2026.580590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.580590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.015852 (E_RNA) where: Base-Base interactions energy: -1470.811 where: short stacking energy: -591.287 Base-Backbone interact. energy: -2.071 local terms energy: -560.134495 where: bonds (distance) C4'-P energy: -87.117 bonds (distance) P-C4' energy: -97.748 flat angles C4'-P-C4' energy: -115.325 flat angles P-C4'-P energy: -78.530 tors. eta vs tors. theta energy: -181.414 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2553.491558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.287111 (E_RNA) where: Base-Base interactions energy: -1779.141 where: short stacking energy: -744.490 Base-Backbone interact. energy: 1.394 local terms energy: -778.540831 where: bonds (distance) C4'-P energy: -145.387 bonds (distance) P-C4' energy: -146.476 flat angles C4'-P-C4' energy: -156.466 flat angles P-C4'-P energy: -111.624 tors. eta vs tors. theta energy: -218.589 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2495.921097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.921097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.631183 (E_RNA) where: Base-Base interactions energy: -1768.851 where: short stacking energy: -737.794 Base-Backbone interact. energy: 0.089 local terms energy: -730.868642 where: bonds (distance) C4'-P energy: -121.716 bonds (distance) P-C4' energy: -123.606 flat angles C4'-P-C4' energy: -152.556 flat angles P-C4'-P energy: -105.855 tors. eta vs tors. theta energy: -227.136 Dist. restrs. and SS energy: 3.710 (S_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: 199 Temperature: 1.000000 Total energy: -2485.754493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.754493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.604439 (E_RNA) where: Base-Base interactions energy: -1759.893 where: short stacking energy: -709.739 Base-Backbone interact. energy: 1.565 local terms energy: -732.275895 where: bonds (distance) C4'-P energy: -126.200 bonds (distance) P-C4' energy: -130.861 flat angles C4'-P-C4' energy: -158.050 flat angles P-C4'-P energy: -107.979 tors. eta vs tors. theta energy: -209.186 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2380.292394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.292394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.345916 (E_RNA) where: Base-Base interactions energy: -1719.303 where: short stacking energy: -689.690 Base-Backbone interact. energy: 0.419 local terms energy: -665.462462 where: bonds (distance) C4'-P energy: -112.363 bonds (distance) P-C4' energy: -112.275 flat angles C4'-P-C4' energy: -144.318 flat angles P-C4'-P energy: -94.369 tors. eta vs tors. theta energy: -202.137 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2326.707948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.707948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.341046 (E_RNA) where: Base-Base interactions energy: -1700.891 where: short stacking energy: -674.550 Base-Backbone interact. energy: 0.155 local terms energy: -628.604835 where: bonds (distance) C4'-P energy: -110.294 bonds (distance) P-C4' energy: -98.907 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -98.954 tors. eta vs tors. theta energy: -193.636 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: 199 Temperature: 1.150000 Total energy: -2303.430645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.430645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.207588 (E_RNA) where: Base-Base interactions energy: -1652.709 where: short stacking energy: -678.578 Base-Backbone interact. energy: -1.424 local terms energy: -654.074450 where: bonds (distance) C4'-P energy: -104.169 bonds (distance) P-C4' energy: -118.949 flat angles C4'-P-C4' energy: -138.187 flat angles P-C4'-P energy: -100.864 tors. eta vs tors. theta energy: -191.906 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2265.629593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.629593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.630723 (E_RNA) where: Base-Base interactions energy: -1637.377 where: short stacking energy: -660.815 Base-Backbone interact. energy: -2.833 local terms energy: -632.420166 where: bonds (distance) C4'-P energy: -106.503 bonds (distance) P-C4' energy: -109.227 flat angles C4'-P-C4' energy: -129.862 flat angles P-C4'-P energy: -84.051 tors. eta vs tors. theta energy: -202.777 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2170.443266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.443266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.478720 (E_RNA) where: Base-Base interactions energy: -1596.918 where: short stacking energy: -633.885 Base-Backbone interact. energy: -3.793 local terms energy: -574.767652 where: bonds (distance) C4'-P energy: -98.207 bonds (distance) P-C4' energy: -96.051 flat angles C4'-P-C4' energy: -128.358 flat angles P-C4'-P energy: -71.959 tors. eta vs tors. theta energy: -180.193 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2120.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.182636 (E_RNA) where: Base-Base interactions energy: -1524.037 where: short stacking energy: -639.506 Base-Backbone interact. energy: 0.465 local terms energy: -602.610072 where: bonds (distance) C4'-P energy: -101.872 bonds (distance) P-C4' energy: -109.292 flat angles C4'-P-C4' energy: -128.496 flat angles P-C4'-P energy: -81.127 tors. eta vs tors. theta energy: -181.824 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -2031.167094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.167094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.717545 (E_RNA) where: Base-Base interactions energy: -1484.283 where: short stacking energy: -576.119 Base-Backbone interact. energy: -1.620 local terms energy: -549.814435 where: bonds (distance) C4'-P energy: -101.828 bonds (distance) P-C4' energy: -97.042 flat angles C4'-P-C4' energy: -114.381 flat angles P-C4'-P energy: -65.437 tors. eta vs tors. theta energy: -171.126 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2577.490268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.490268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.709839 (E_RNA) where: Base-Base interactions energy: -1844.729 where: short stacking energy: -769.154 Base-Backbone interact. energy: -2.537 local terms energy: -732.443469 where: bonds (distance) C4'-P energy: -143.501 bonds (distance) P-C4' energy: -114.559 flat angles C4'-P-C4' energy: -154.261 flat angles P-C4'-P energy: -106.744 tors. eta vs tors. theta energy: -213.380 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2509.267190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.267190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.011183 (E_RNA) where: Base-Base interactions energy: -1805.158 where: short stacking energy: -730.628 Base-Backbone interact. energy: -3.132 local terms energy: -703.721298 where: bonds (distance) C4'-P energy: -125.197 bonds (distance) P-C4' energy: -125.132 flat angles C4'-P-C4' energy: -154.945 flat angles P-C4'-P energy: -81.336 tors. eta vs tors. theta energy: -217.111 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2474.532280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.532280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.557795 (E_RNA) where: Base-Base interactions energy: -1770.817 where: short stacking energy: -709.406 Base-Backbone interact. energy: -0.737 local terms energy: -707.003606 where: bonds (distance) C4'-P energy: -133.822 bonds (distance) P-C4' energy: -121.538 flat angles C4'-P-C4' energy: -142.338 flat angles P-C4'-P energy: -102.821 tors. eta vs tors. theta energy: -206.485 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2407.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.688692 (E_RNA) where: Base-Base interactions energy: -1745.085 where: short stacking energy: -722.196 Base-Backbone interact. energy: -3.403 local terms energy: -661.200181 where: bonds (distance) C4'-P energy: -113.388 bonds (distance) P-C4' energy: -107.398 flat angles C4'-P-C4' energy: -140.854 flat angles P-C4'-P energy: -91.576 tors. eta vs tors. theta energy: -207.983 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2355.345226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.345226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.888482 (E_RNA) where: Base-Base interactions energy: -1682.866 where: short stacking energy: -681.806 Base-Backbone interact. energy: -2.262 local terms energy: -673.760524 where: bonds (distance) C4'-P energy: -116.226 bonds (distance) P-C4' energy: -105.764 flat angles C4'-P-C4' energy: -148.428 flat angles P-C4'-P energy: -95.082 tors. eta vs tors. theta energy: -208.261 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2311.188063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.188063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.954870 (E_RNA) where: Base-Base interactions energy: -1644.060 where: short stacking energy: -685.827 Base-Backbone interact. energy: -6.051 local terms energy: -664.844224 where: bonds (distance) C4'-P energy: -107.274 bonds (distance) P-C4' energy: -115.737 flat angles C4'-P-C4' energy: -147.863 flat angles P-C4'-P energy: -95.300 tors. eta vs tors. theta energy: -198.671 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2224.488549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.488549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.044176 (E_RNA) where: Base-Base interactions energy: -1597.437 where: short stacking energy: -670.104 Base-Backbone interact. energy: -2.592 local terms energy: -629.015493 where: bonds (distance) C4'-P energy: -93.240 bonds (distance) P-C4' energy: -119.094 flat angles C4'-P-C4' energy: -138.864 flat angles P-C4'-P energy: -74.465 tors. eta vs tors. theta energy: -203.352 Dist. restrs. and SS energy: 4.556 (S_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: -2172.372151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.372151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.140502 (E_RNA) where: Base-Base interactions energy: -1544.508 where: short stacking energy: -655.390 Base-Backbone interact. energy: -2.846 local terms energy: -631.786047 where: bonds (distance) C4'-P energy: -114.325 bonds (distance) P-C4' energy: -109.254 flat angles C4'-P-C4' energy: -130.145 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -198.725 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2133.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.185403 (E_RNA) where: Base-Base interactions energy: -1518.759 where: short stacking energy: -633.579 Base-Backbone interact. energy: -1.863 local terms energy: -616.563412 where: bonds (distance) C4'-P energy: -107.122 bonds (distance) P-C4' energy: -108.915 flat angles C4'-P-C4' energy: -137.050 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -183.517 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -2100.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.827383 (E_RNA) where: Base-Base interactions energy: -1506.591 where: short stacking energy: -612.722 Base-Backbone interact. energy: -4.848 local terms energy: -595.387752 where: bonds (distance) C4'-P energy: -76.786 bonds (distance) P-C4' energy: -115.582 flat angles C4'-P-C4' energy: -131.259 flat angles P-C4'-P energy: -93.505 tors. eta vs tors. theta energy: -178.256 Dist. restrs. and SS energy: 6.711 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2561.081926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.081926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.030541 (E_RNA) where: Base-Base interactions energy: -1829.127 where: short stacking energy: -752.948 Base-Backbone interact. energy: -2.172 local terms energy: -732.730717 where: bonds (distance) C4'-P energy: -129.098 bonds (distance) P-C4' energy: -131.361 flat angles C4'-P-C4' energy: -154.599 flat angles P-C4'-P energy: -100.927 tors. eta vs tors. theta energy: -216.746 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2520.546251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.546251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.838849 (E_RNA) where: Base-Base interactions energy: -1799.369 where: short stacking energy: -760.520 Base-Backbone interact. energy: 1.109 local terms energy: -724.578925 where: bonds (distance) C4'-P energy: -126.685 bonds (distance) P-C4' energy: -129.454 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -94.779 tors. eta vs tors. theta energy: -222.028 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2467.440789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.440789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.355906 (E_RNA) where: Base-Base interactions energy: -1766.198 where: short stacking energy: -704.555 Base-Backbone interact. energy: -1.030 local terms energy: -703.127261 where: bonds (distance) C4'-P energy: -122.073 bonds (distance) P-C4' energy: -113.999 flat angles C4'-P-C4' energy: -158.054 flat angles P-C4'-P energy: -103.324 tors. eta vs tors. theta energy: -205.678 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2410.294203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.294203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.111707 (E_RNA) where: Base-Base interactions energy: -1723.438 where: short stacking energy: -719.622 Base-Backbone interact. energy: -3.829 local terms energy: -685.845323 where: bonds (distance) C4'-P energy: -117.713 bonds (distance) P-C4' energy: -115.766 flat angles C4'-P-C4' energy: -140.060 flat angles P-C4'-P energy: -101.493 tors. eta vs tors. theta energy: -210.814 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2389.991476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.991476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.017580 (E_RNA) where: Base-Base interactions energy: -1711.114 where: short stacking energy: -679.402 Base-Backbone interact. energy: -0.029 local terms energy: -683.875139 where: bonds (distance) C4'-P energy: -120.577 bonds (distance) P-C4' energy: -118.172 flat angles C4'-P-C4' energy: -143.196 flat angles P-C4'-P energy: -96.500 tors. eta vs tors. theta energy: -205.431 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2310.670490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.670490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.353735 (E_RNA) where: Base-Base interactions energy: -1663.611 where: short stacking energy: -689.852 Base-Backbone interact. energy: 0.406 local terms energy: -651.148514 where: bonds (distance) C4'-P energy: -109.272 bonds (distance) P-C4' energy: -129.326 flat angles C4'-P-C4' energy: -138.993 flat angles P-C4'-P energy: -74.157 tors. eta vs tors. theta energy: -199.399 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2223.585740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.585740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.144187 (E_RNA) where: Base-Base interactions energy: -1604.726 where: short stacking energy: -654.408 Base-Backbone interact. energy: 1.977 local terms energy: -628.395291 where: bonds (distance) C4'-P energy: -108.036 bonds (distance) P-C4' energy: -116.952 flat angles C4'-P-C4' energy: -134.639 flat angles P-C4'-P energy: -84.129 tors. eta vs tors. theta energy: -184.640 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2212.540880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.540880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.936065 (E_RNA) where: Base-Base interactions energy: -1584.135 where: short stacking energy: -659.371 Base-Backbone interact. energy: -2.381 local terms energy: -632.419895 where: bonds (distance) C4'-P energy: -108.084 bonds (distance) P-C4' energy: -114.995 flat angles C4'-P-C4' energy: -138.174 flat angles P-C4'-P energy: -85.831 tors. eta vs tors. theta energy: -185.336 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2099.318997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.318997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.183002 (E_RNA) where: Base-Base interactions energy: -1571.483 where: short stacking energy: -650.826 Base-Backbone interact. energy: -2.638 local terms energy: -531.062336 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -87.258 flat angles C4'-P-C4' energy: -119.834 flat angles P-C4'-P energy: -71.745 tors. eta vs tors. theta energy: -178.609 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -2064.905270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.905270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.199716 (E_RNA) where: Base-Base interactions energy: -1486.631 where: short stacking energy: -602.264 Base-Backbone interact. energy: -2.701 local terms energy: -578.867592 where: bonds (distance) C4'-P energy: -86.246 bonds (distance) P-C4' energy: -107.191 flat angles C4'-P-C4' energy: -118.257 flat angles P-C4'-P energy: -83.920 tors. eta vs tors. theta energy: -183.254 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2552.824321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.128705 (E_RNA) where: Base-Base interactions energy: -1817.979 where: short stacking energy: -758.841 Base-Backbone interact. energy: -3.078 local terms energy: -733.071544 where: bonds (distance) C4'-P energy: -128.813 bonds (distance) P-C4' energy: -130.457 flat angles C4'-P-C4' energy: -160.640 flat angles P-C4'-P energy: -93.417 tors. eta vs tors. theta energy: -219.744 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2539.217484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.217484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.447752 (E_RNA) where: Base-Base interactions energy: -1820.664 where: short stacking energy: -751.123 Base-Backbone interact. energy: -0.260 local terms energy: -720.523585 where: bonds (distance) C4'-P energy: -125.070 bonds (distance) P-C4' energy: -118.654 flat angles C4'-P-C4' energy: -143.901 flat angles P-C4'-P energy: -115.968 tors. eta vs tors. theta energy: -216.931 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2455.197294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.197294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.606397 (E_RNA) where: Base-Base interactions energy: -1770.616 where: short stacking energy: -741.657 Base-Backbone interact. energy: -1.342 local terms energy: -684.647945 where: bonds (distance) C4'-P energy: -108.257 bonds (distance) P-C4' energy: -128.072 flat angles C4'-P-C4' energy: -146.887 flat angles P-C4'-P energy: -89.807 tors. eta vs tors. theta energy: -211.625 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2401.116289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.116289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.988932 (E_RNA) where: Base-Base interactions energy: -1728.632 where: short stacking energy: -710.297 Base-Backbone interact. energy: -1.248 local terms energy: -675.108084 where: bonds (distance) C4'-P energy: -109.776 bonds (distance) P-C4' energy: -118.348 flat angles C4'-P-C4' energy: -149.268 flat angles P-C4'-P energy: -82.865 tors. eta vs tors. theta energy: -214.850 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2394.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.797372 (E_RNA) where: Base-Base interactions energy: -1733.729 where: short stacking energy: -697.047 Base-Backbone interact. energy: -0.436 local terms energy: -665.632453 where: bonds (distance) C4'-P energy: -122.301 bonds (distance) P-C4' energy: -103.006 flat angles C4'-P-C4' energy: -133.872 flat angles P-C4'-P energy: -96.811 tors. eta vs tors. theta energy: -209.642 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2270.872735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.872735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.269551 (E_RNA) where: Base-Base interactions energy: -1624.210 where: short stacking energy: -659.508 Base-Backbone interact. energy: -1.246 local terms energy: -648.813410 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -123.522 flat angles C4'-P-C4' energy: -135.835 flat angles P-C4'-P energy: -86.437 tors. eta vs tors. theta energy: -192.311 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2210.116073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.116073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.884772 (E_RNA) where: Base-Base interactions energy: -1615.773 where: short stacking energy: -676.432 Base-Backbone interact. energy: -1.369 local terms energy: -599.742100 where: bonds (distance) C4'-P energy: -104.116 bonds (distance) P-C4' energy: -90.867 flat angles C4'-P-C4' energy: -122.537 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -198.031 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2190.980210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.980210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.963223 (E_RNA) where: Base-Base interactions energy: -1567.336 where: short stacking energy: -625.870 Base-Backbone interact. energy: 1.483 local terms energy: -629.109376 where: bonds (distance) C4'-P energy: -106.328 bonds (distance) P-C4' energy: -108.323 flat angles C4'-P-C4' energy: -124.703 flat angles P-C4'-P energy: -91.255 tors. eta vs tors. theta energy: -198.501 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -2066.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.788498 (E_RNA) where: Base-Base interactions energy: -1491.054 where: short stacking energy: -585.582 Base-Backbone interact. energy: -0.517 local terms energy: -581.217600 where: bonds (distance) C4'-P energy: -111.251 bonds (distance) P-C4' energy: -105.042 flat angles C4'-P-C4' energy: -116.936 flat angles P-C4'-P energy: -78.349 tors. eta vs tors. theta energy: -169.640 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -2075.057044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.057044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.777769 (E_RNA) where: Base-Base interactions energy: -1516.806 where: short stacking energy: -603.988 Base-Backbone interact. energy: -3.228 local terms energy: -561.743075 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -100.661 flat angles C4'-P-C4' energy: -126.515 flat angles P-C4'-P energy: -83.179 tors. eta vs tors. theta energy: -167.864 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2554.037244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.037244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.932203 (E_RNA) where: Base-Base interactions energy: -1807.503 where: short stacking energy: -762.253 Base-Backbone interact. energy: -2.131 local terms energy: -747.298130 where: bonds (distance) C4'-P energy: -136.773 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -153.080 flat angles P-C4'-P energy: -109.553 tors. eta vs tors. theta energy: -219.313 Dist. restrs. and SS energy: 2.895 (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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2511.311362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.311362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.261268 (E_RNA) where: Base-Base interactions energy: -1784.695 where: short stacking energy: -741.161 Base-Backbone interact. energy: -2.689 local terms energy: -725.877075 where: bonds (distance) C4'-P energy: -122.310 bonds (distance) P-C4' energy: -132.222 flat angles C4'-P-C4' energy: -155.958 flat angles P-C4'-P energy: -99.239 tors. eta vs tors. theta energy: -216.147 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2435.471480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.471480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.450958 (E_RNA) where: Base-Base interactions energy: -1758.361 where: short stacking energy: -711.337 Base-Backbone interact. energy: -3.366 local terms energy: -675.723567 where: bonds (distance) C4'-P energy: -106.427 bonds (distance) P-C4' energy: -125.774 flat angles C4'-P-C4' energy: -141.747 flat angles P-C4'-P energy: -95.775 tors. eta vs tors. theta energy: -206.001 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2414.638959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.638959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.549671 (E_RNA) where: Base-Base interactions energy: -1727.702 where: short stacking energy: -704.517 Base-Backbone interact. energy: 2.339 local terms energy: -693.187246 where: bonds (distance) C4'-P energy: -112.673 bonds (distance) P-C4' energy: -141.609 flat angles C4'-P-C4' energy: -146.023 flat angles P-C4'-P energy: -101.468 tors. eta vs tors. theta energy: -191.414 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2376.963786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.963786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.011053 (E_RNA) where: Base-Base interactions energy: -1723.885 where: short stacking energy: -692.799 Base-Backbone interact. energy: 0.202 local terms energy: -657.328275 where: bonds (distance) C4'-P energy: -117.537 bonds (distance) P-C4' energy: -113.194 flat angles C4'-P-C4' energy: -130.159 flat angles P-C4'-P energy: -93.330 tors. eta vs tors. theta energy: -203.108 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2356.381736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.381736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.094858 (E_RNA) where: Base-Base interactions energy: -1687.218 where: short stacking energy: -700.509 Base-Backbone interact. energy: -3.100 local terms energy: -670.776112 where: bonds (distance) C4'-P energy: -119.373 bonds (distance) P-C4' energy: -118.399 flat angles C4'-P-C4' energy: -140.646 flat angles P-C4'-P energy: -96.329 tors. eta vs tors. theta energy: -196.029 Dist. restrs. and SS energy: 4.713 (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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2256.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.763603 (E_RNA) where: Base-Base interactions energy: -1649.574 where: short stacking energy: -662.541 Base-Backbone interact. energy: 2.296 local terms energy: -613.485090 where: bonds (distance) C4'-P energy: -101.418 bonds (distance) P-C4' energy: -100.159 flat angles C4'-P-C4' energy: -125.464 flat angles P-C4'-P energy: -94.986 tors. eta vs tors. theta energy: -191.457 Dist. restrs. and SS energy: 4.179 (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: 203 Temperature: 1.250000 Total energy: -2207.747194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.747194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.951078 (E_RNA) where: Base-Base interactions energy: -1593.762 where: short stacking energy: -667.888 Base-Backbone interact. energy: -0.861 local terms energy: -622.328371 where: bonds (distance) C4'-P energy: -104.641 bonds (distance) P-C4' energy: -101.912 flat angles C4'-P-C4' energy: -134.367 flat angles P-C4'-P energy: -84.254 tors. eta vs tors. theta energy: -197.154 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2132.733188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.733188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.358054 (E_RNA) where: Base-Base interactions energy: -1542.781 where: short stacking energy: -627.705 Base-Backbone interact. energy: -1.422 local terms energy: -600.155018 where: bonds (distance) C4'-P energy: -114.979 bonds (distance) P-C4' energy: -99.775 flat angles C4'-P-C4' energy: -118.252 flat angles P-C4'-P energy: -93.374 tors. eta vs tors. theta energy: -173.775 Dist. restrs. and SS energy: 11.625 (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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -2010.911870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.911870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.141253 (E_RNA) where: Base-Base interactions energy: -1445.604 where: short stacking energy: -573.826 Base-Backbone interact. energy: -4.853 local terms energy: -567.684789 where: bonds (distance) C4'-P energy: -99.212 bonds (distance) P-C4' energy: -108.377 flat angles C4'-P-C4' energy: -114.586 flat angles P-C4'-P energy: -87.943 tors. eta vs tors. theta energy: -157.566 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2548.974741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.974741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.008478 (E_RNA) where: Base-Base interactions energy: -1815.488 where: short stacking energy: -765.988 Base-Backbone interact. energy: -3.196 local terms energy: -732.324771 where: bonds (distance) C4'-P energy: -128.501 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -151.985 flat angles P-C4'-P energy: -105.006 tors. eta vs tors. theta energy: -216.943 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2524.005367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.005367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.552375 (E_RNA) where: Base-Base interactions energy: -1795.558 where: short stacking energy: -735.300 Base-Backbone interact. energy: -2.407 local terms energy: -729.586606 where: bonds (distance) C4'-P energy: -127.148 bonds (distance) P-C4' energy: -134.876 flat angles C4'-P-C4' energy: -148.421 flat angles P-C4'-P energy: -101.464 tors. eta vs tors. theta energy: -217.678 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2453.431824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.431824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.530627 (E_RNA) where: Base-Base interactions energy: -1768.328 where: short stacking energy: -711.814 Base-Backbone interact. energy: -2.774 local terms energy: -686.428393 where: bonds (distance) C4'-P energy: -130.484 bonds (distance) P-C4' energy: -124.261 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -84.324 tors. eta vs tors. theta energy: -204.787 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2389.782530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.782530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.722893 (E_RNA) where: Base-Base interactions energy: -1714.710 where: short stacking energy: -720.369 Base-Backbone interact. energy: 2.349 local terms energy: -681.361508 where: bonds (distance) C4'-P energy: -129.155 bonds (distance) P-C4' energy: -105.173 flat angles C4'-P-C4' energy: -140.709 flat angles P-C4'-P energy: -95.520 tors. eta vs tors. theta energy: -210.804 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2345.100829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.100829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.788194 (E_RNA) where: Base-Base interactions energy: -1675.785 where: short stacking energy: -694.788 Base-Backbone interact. energy: -1.515 local terms energy: -671.488837 where: bonds (distance) C4'-P energy: -107.198 bonds (distance) P-C4' energy: -130.016 flat angles C4'-P-C4' energy: -138.731 flat angles P-C4'-P energy: -95.687 tors. eta vs tors. theta energy: -199.857 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2304.090007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.090007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.693363 (E_RNA) where: Base-Base interactions energy: -1657.612 where: short stacking energy: -681.378 Base-Backbone interact. energy: -1.485 local terms energy: -649.595934 where: bonds (distance) C4'-P energy: -119.331 bonds (distance) P-C4' energy: -108.992 flat angles C4'-P-C4' energy: -138.215 flat angles P-C4'-P energy: -92.313 tors. eta vs tors. theta energy: -190.745 Dist. restrs. and SS energy: 4.603 (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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2219.570508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.570508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.565708 (E_RNA) where: Base-Base interactions energy: -1588.629 where: short stacking energy: -646.057 Base-Backbone interact. energy: -2.623 local terms energy: -635.314472 where: bonds (distance) C4'-P energy: -119.689 bonds (distance) P-C4' energy: -106.482 flat angles C4'-P-C4' energy: -127.996 flat angles P-C4'-P energy: -91.607 tors. eta vs tors. theta energy: -189.540 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2174.085966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.085966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.704298 (E_RNA) where: Base-Base interactions energy: -1561.540 where: short stacking energy: -638.772 Base-Backbone interact. energy: 0.418 local terms energy: -617.582700 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -113.187 flat angles C4'-P-C4' energy: -127.855 flat angles P-C4'-P energy: -78.918 tors. eta vs tors. theta energy: -188.553 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2102.264215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.264215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.932535 (E_RNA) where: Base-Base interactions energy: -1508.561 where: short stacking energy: -629.690 Base-Backbone interact. energy: 1.288 local terms energy: -605.659540 where: bonds (distance) C4'-P energy: -81.014 bonds (distance) P-C4' energy: -117.657 flat angles C4'-P-C4' energy: -131.786 flat angles P-C4'-P energy: -89.034 tors. eta vs tors. theta energy: -186.169 Dist. restrs. and SS energy: 10.668 (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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1995.681672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.681672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.178373 (E_RNA) where: Base-Base interactions energy: -1448.379 where: short stacking energy: -595.308 Base-Backbone interact. energy: -0.580 local terms energy: -559.219393 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -94.722 flat angles C4'-P-C4' energy: -123.294 flat angles P-C4'-P energy: -79.880 tors. eta vs tors. theta energy: -172.190 Dist. restrs. and SS energy: 12.497 (S_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: 205 Temperature: 0.900000 Total energy: -2560.837724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.837724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.069631 (E_RNA) where: Base-Base interactions energy: -1822.557 where: short stacking energy: -766.781 Base-Backbone interact. energy: -1.158 local terms energy: -741.354387 where: bonds (distance) C4'-P energy: -131.411 bonds (distance) P-C4' energy: -128.208 flat angles C4'-P-C4' energy: -154.545 flat angles P-C4'-P energy: -109.546 tors. eta vs tors. theta energy: -217.644 Dist. restrs. and SS energy: 4.232 (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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2527.460705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.460705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.971881 (E_RNA) where: Base-Base interactions energy: -1851.175 where: short stacking energy: -749.456 Base-Backbone interact. energy: -2.269 local terms energy: -677.527824 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -115.285 flat angles C4'-P-C4' energy: -137.691 flat angles P-C4'-P energy: -86.943 tors. eta vs tors. theta energy: -215.401 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2459.387634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.387634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.551841 (E_RNA) where: Base-Base interactions energy: -1741.141 where: short stacking energy: -721.428 Base-Backbone interact. energy: 0.885 local terms energy: -723.295234 where: bonds (distance) C4'-P energy: -129.038 bonds (distance) P-C4' energy: -128.248 flat angles C4'-P-C4' energy: -153.556 flat angles P-C4'-P energy: -106.246 tors. eta vs tors. theta energy: -206.207 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2380.780788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.780788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.409142 (E_RNA) where: Base-Base interactions energy: -1720.195 where: short stacking energy: -714.595 Base-Backbone interact. energy: -3.007 local terms energy: -662.206305 where: bonds (distance) C4'-P energy: -121.099 bonds (distance) P-C4' energy: -103.676 flat angles C4'-P-C4' energy: -134.405 flat angles P-C4'-P energy: -92.845 tors. eta vs tors. theta energy: -210.181 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2350.847249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.847249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.648015 (E_RNA) where: Base-Base interactions energy: -1689.398 where: short stacking energy: -679.615 Base-Backbone interact. energy: 0.177 local terms energy: -667.427311 where: bonds (distance) C4'-P energy: -140.782 bonds (distance) P-C4' energy: -118.098 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -77.612 tors. eta vs tors. theta energy: -186.313 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2309.449651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.449651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.441864 (E_RNA) where: Base-Base interactions energy: -1673.140 where: short stacking energy: -687.566 Base-Backbone interact. energy: -0.524 local terms energy: -643.777998 where: bonds (distance) C4'-P energy: -106.241 bonds (distance) P-C4' energy: -109.060 flat angles C4'-P-C4' energy: -137.841 flat angles P-C4'-P energy: -89.013 tors. eta vs tors. theta energy: -201.622 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2258.202536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.202536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.698239 (E_RNA) where: Base-Base interactions energy: -1633.117 where: short stacking energy: -667.477 Base-Backbone interact. energy: -0.217 local terms energy: -629.364928 where: bonds (distance) C4'-P energy: -116.287 bonds (distance) P-C4' energy: -120.390 flat angles C4'-P-C4' energy: -120.034 flat angles P-C4'-P energy: -88.924 tors. eta vs tors. theta energy: -183.729 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2205.406790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.406790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.812316 (E_RNA) where: Base-Base interactions energy: -1613.762 where: short stacking energy: -669.582 Base-Backbone interact. energy: -1.197 local terms energy: -593.853062 where: bonds (distance) C4'-P energy: -97.054 bonds (distance) P-C4' energy: -103.880 flat angles C4'-P-C4' energy: -123.903 flat angles P-C4'-P energy: -85.884 tors. eta vs tors. theta energy: -183.132 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2101.676566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.676566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.048067 (E_RNA) where: Base-Base interactions energy: -1541.239 where: short stacking energy: -612.469 Base-Backbone interact. energy: -0.740 local terms energy: -568.068826 where: bonds (distance) C4'-P energy: -90.887 bonds (distance) P-C4' energy: -97.715 flat angles C4'-P-C4' energy: -123.312 flat angles P-C4'-P energy: -77.628 tors. eta vs tors. theta energy: -178.526 Dist. restrs. and SS energy: 8.372 (S_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: 205 Temperature: 1.350000 Total energy: -2035.722006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.722006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.840421 (E_RNA) where: Base-Base interactions energy: -1483.026 where: short stacking energy: -617.026 Base-Backbone interact. energy: 2.078 local terms energy: -562.892693 where: bonds (distance) C4'-P energy: -97.435 bonds (distance) P-C4' energy: -83.762 flat angles C4'-P-C4' energy: -122.012 flat angles P-C4'-P energy: -88.807 tors. eta vs tors. theta energy: -170.877 Dist. restrs. and SS energy: 8.118 (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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2561.904214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.904214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.698610 (E_RNA) where: Base-Base interactions energy: -1803.117 where: short stacking energy: -761.631 Base-Backbone interact. energy: -1.937 local terms energy: -760.644295 where: bonds (distance) C4'-P energy: -130.895 bonds (distance) P-C4' energy: -142.745 flat angles C4'-P-C4' energy: -166.744 flat angles P-C4'-P energy: -100.765 tors. eta vs tors. theta energy: -219.495 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2525.783548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.783548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.288687 (E_RNA) where: Base-Base interactions energy: -1799.997 where: short stacking energy: -744.757 Base-Backbone interact. energy: -3.719 local terms energy: -725.572724 where: bonds (distance) C4'-P energy: -122.212 bonds (distance) P-C4' energy: -129.815 flat angles C4'-P-C4' energy: -144.598 flat angles P-C4'-P energy: -101.200 tors. eta vs tors. theta energy: -227.749 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2468.557380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.557380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.705218 (E_RNA) where: Base-Base interactions energy: -1778.422 where: short stacking energy: -732.483 Base-Backbone interact. energy: -1.940 local terms energy: -692.343190 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -120.926 flat angles C4'-P-C4' energy: -146.122 flat angles P-C4'-P energy: -83.034 tors. eta vs tors. theta energy: -215.852 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2413.548431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.548431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.636302 (E_RNA) where: Base-Base interactions energy: -1703.915 where: short stacking energy: -707.453 Base-Backbone interact. energy: -3.914 local terms energy: -708.807685 where: bonds (distance) C4'-P energy: -115.082 bonds (distance) P-C4' energy: -128.274 flat angles C4'-P-C4' energy: -151.080 flat angles P-C4'-P energy: -109.805 tors. eta vs tors. theta energy: -204.567 Dist. restrs. and SS energy: 3.088 (S_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: 206 Temperature: 1.100000 Total energy: -2348.016306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.016306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.927884 (E_RNA) where: Base-Base interactions energy: -1696.098 where: short stacking energy: -701.942 Base-Backbone interact. energy: -3.637 local terms energy: -652.193220 where: bonds (distance) C4'-P energy: -108.392 bonds (distance) P-C4' energy: -121.838 flat angles C4'-P-C4' energy: -149.688 flat angles P-C4'-P energy: -70.582 tors. eta vs tors. theta energy: -201.694 Dist. restrs. and SS energy: 3.912 (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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2254.211851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.211851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.017461 (E_RNA) where: Base-Base interactions energy: -1622.571 where: short stacking energy: -665.790 Base-Backbone interact. energy: -0.422 local terms energy: -635.024653 where: bonds (distance) C4'-P energy: -114.329 bonds (distance) P-C4' energy: -107.004 flat angles C4'-P-C4' energy: -136.084 flat angles P-C4'-P energy: -85.079 tors. eta vs tors. theta energy: -192.528 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2253.274315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.274315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.974692 (E_RNA) where: Base-Base interactions energy: -1630.685 where: short stacking energy: -641.831 Base-Backbone interact. energy: -3.997 local terms energy: -624.292941 where: bonds (distance) C4'-P energy: -99.165 bonds (distance) P-C4' energy: -118.910 flat angles C4'-P-C4' energy: -121.632 flat angles P-C4'-P energy: -83.448 tors. eta vs tors. theta energy: -201.137 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2170.741629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.741629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.079247 (E_RNA) where: Base-Base interactions energy: -1552.007 where: short stacking energy: -644.235 Base-Backbone interact. energy: 1.431 local terms energy: -624.502797 where: bonds (distance) C4'-P energy: -92.658 bonds (distance) P-C4' energy: -115.380 flat angles C4'-P-C4' energy: -144.198 flat angles P-C4'-P energy: -81.430 tors. eta vs tors. theta energy: -190.837 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2097.279922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.279922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.376923 (E_RNA) where: Base-Base interactions energy: -1494.907 where: short stacking energy: -623.023 Base-Backbone interact. energy: -2.860 local terms energy: -605.609305 where: bonds (distance) C4'-P energy: -99.081 bonds (distance) P-C4' energy: -125.300 flat angles C4'-P-C4' energy: -118.204 flat angles P-C4'-P energy: -75.029 tors. eta vs tors. theta energy: -187.996 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -2053.681185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.681185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.951410 (E_RNA) where: Base-Base interactions energy: -1538.559 where: short stacking energy: -610.790 Base-Backbone interact. energy: -0.749 local terms energy: -517.642993 where: bonds (distance) C4'-P energy: -91.179 bonds (distance) P-C4' energy: -85.567 flat angles C4'-P-C4' energy: -104.786 flat angles P-C4'-P energy: -64.312 tors. eta vs tors. theta energy: -171.799 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2552.462897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.462897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.824967 (E_RNA) where: Base-Base interactions energy: -1841.918 where: short stacking energy: -757.278 Base-Backbone interact. energy: -2.802 local terms energy: -712.104892 where: bonds (distance) C4'-P energy: -110.664 bonds (distance) P-C4' energy: -134.456 flat angles C4'-P-C4' energy: -154.974 flat angles P-C4'-P energy: -102.017 tors. eta vs tors. theta energy: -209.994 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2530.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.427688 (E_RNA) where: Base-Base interactions energy: -1807.821 where: short stacking energy: -740.056 Base-Backbone interact. energy: -2.202 local terms energy: -724.404935 where: bonds (distance) C4'-P energy: -135.769 bonds (distance) P-C4' energy: -124.115 flat angles C4'-P-C4' energy: -143.836 flat angles P-C4'-P energy: -100.801 tors. eta vs tors. theta energy: -219.885 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2457.699710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.699710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.659580 (E_RNA) where: Base-Base interactions energy: -1748.042 where: short stacking energy: -718.257 Base-Backbone interact. energy: -4.599 local terms energy: -709.018924 where: bonds (distance) C4'-P energy: -123.696 bonds (distance) P-C4' energy: -130.141 flat angles C4'-P-C4' energy: -147.450 flat angles P-C4'-P energy: -97.968 tors. eta vs tors. theta energy: -209.764 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2398.230656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.230656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.202654 (E_RNA) where: Base-Base interactions energy: -1715.313 where: short stacking energy: -697.153 Base-Backbone interact. energy: -4.146 local terms energy: -681.743466 where: bonds (distance) C4'-P energy: -108.700 bonds (distance) P-C4' energy: -134.616 flat angles C4'-P-C4' energy: -138.114 flat angles P-C4'-P energy: -97.400 tors. eta vs tors. theta energy: -202.914 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2375.087215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.087215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.645182 (E_RNA) where: Base-Base interactions energy: -1707.459 where: short stacking energy: -703.326 Base-Backbone interact. energy: -1.918 local terms energy: -671.267990 where: bonds (distance) C4'-P energy: -111.416 bonds (distance) P-C4' energy: -110.192 flat angles C4'-P-C4' energy: -146.449 flat angles P-C4'-P energy: -91.806 tors. eta vs tors. theta energy: -211.406 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2293.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.716138 (E_RNA) where: Base-Base interactions energy: -1662.534 where: short stacking energy: -673.618 Base-Backbone interact. energy: 0.406 local terms energy: -634.588698 where: bonds (distance) C4'-P energy: -104.123 bonds (distance) P-C4' energy: -108.021 flat angles C4'-P-C4' energy: -140.998 flat angles P-C4'-P energy: -86.148 tors. eta vs tors. theta energy: -195.298 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2221.358268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.358268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.828383 (E_RNA) where: Base-Base interactions energy: -1624.385 where: short stacking energy: -665.688 Base-Backbone interact. energy: -1.836 local terms energy: -597.607833 where: bonds (distance) C4'-P energy: -92.623 bonds (distance) P-C4' energy: -107.000 flat angles C4'-P-C4' energy: -116.843 flat angles P-C4'-P energy: -92.926 tors. eta vs tors. theta energy: -188.216 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2208.328989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.328989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.450465 (E_RNA) where: Base-Base interactions energy: -1582.147 where: short stacking energy: -645.315 Base-Backbone interact. energy: -0.601 local terms energy: -628.702430 where: bonds (distance) C4'-P energy: -99.233 bonds (distance) P-C4' energy: -112.249 flat angles C4'-P-C4' energy: -142.037 flat angles P-C4'-P energy: -85.158 tors. eta vs tors. theta energy: -190.026 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2140.428021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.428021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.821562 (E_RNA) where: Base-Base interactions energy: -1569.404 where: short stacking energy: -649.709 Base-Backbone interact. energy: -0.503 local terms energy: -575.914937 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -92.486 flat angles C4'-P-C4' energy: -131.587 flat angles P-C4'-P energy: -83.194 tors. eta vs tors. theta energy: -197.889 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -2077.438203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.438203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.544251 (E_RNA) where: Base-Base interactions energy: -1511.467 where: short stacking energy: -601.025 Base-Backbone interact. energy: 0.581 local terms energy: -570.657787 where: bonds (distance) C4'-P energy: -103.734 bonds (distance) P-C4' energy: -112.780 flat angles C4'-P-C4' energy: -119.451 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -177.343 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: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2569.920782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.920782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.075144 (E_RNA) where: Base-Base interactions energy: -1834.007 where: short stacking energy: -766.333 Base-Backbone interact. energy: -3.271 local terms energy: -735.796764 where: bonds (distance) C4'-P energy: -132.159 bonds (distance) P-C4' energy: -106.331 flat angles C4'-P-C4' energy: -152.404 flat angles P-C4'-P energy: -111.260 tors. eta vs tors. theta energy: -233.644 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2508.633596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.633596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.766196 (E_RNA) where: Base-Base interactions energy: -1781.203 where: short stacking energy: -734.964 Base-Backbone interact. energy: -1.333 local terms energy: -731.230130 where: bonds (distance) C4'-P energy: -138.169 bonds (distance) P-C4' energy: -122.280 flat angles C4'-P-C4' energy: -150.844 flat angles P-C4'-P energy: -104.547 tors. eta vs tors. theta energy: -215.390 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2467.736174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.736174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.154687 (E_RNA) where: Base-Base interactions energy: -1776.489 where: short stacking energy: -748.806 Base-Backbone interact. energy: -2.463 local terms energy: -693.202998 where: bonds (distance) C4'-P energy: -127.900 bonds (distance) P-C4' energy: -107.048 flat angles C4'-P-C4' energy: -143.571 flat angles P-C4'-P energy: -91.422 tors. eta vs tors. theta energy: -223.262 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2402.774196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.774196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.940435 (E_RNA) where: Base-Base interactions energy: -1712.724 where: short stacking energy: -695.370 Base-Backbone interact. energy: -1.003 local terms energy: -692.213412 where: bonds (distance) C4'-P energy: -113.519 bonds (distance) P-C4' energy: -126.978 flat angles C4'-P-C4' energy: -139.349 flat angles P-C4'-P energy: -99.699 tors. eta vs tors. theta energy: -212.668 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2387.951296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.951296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.626743 (E_RNA) where: Base-Base interactions energy: -1729.537 where: short stacking energy: -696.952 Base-Backbone interact. energy: -3.222 local terms energy: -658.868125 where: bonds (distance) C4'-P energy: -100.828 bonds (distance) P-C4' energy: -109.731 flat angles C4'-P-C4' energy: -144.198 flat angles P-C4'-P energy: -94.335 tors. eta vs tors. theta energy: -209.776 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2272.514831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.514831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.280235 (E_RNA) where: Base-Base interactions energy: -1649.155 where: short stacking energy: -663.943 Base-Backbone interact. energy: 0.348 local terms energy: -631.473802 where: bonds (distance) C4'-P energy: -106.459 bonds (distance) P-C4' energy: -101.316 flat angles C4'-P-C4' energy: -141.550 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -200.288 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2264.039030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.039030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.386113 (E_RNA) where: Base-Base interactions energy: -1631.485 where: short stacking energy: -665.648 Base-Backbone interact. energy: -0.057 local terms energy: -634.844005 where: bonds (distance) C4'-P energy: -120.266 bonds (distance) P-C4' energy: -114.386 flat angles C4'-P-C4' energy: -131.783 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -189.769 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2173.724215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.724215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.070737 (E_RNA) where: Base-Base interactions energy: -1582.763 where: short stacking energy: -653.560 Base-Backbone interact. energy: 0.415 local terms energy: -595.722156 where: bonds (distance) C4'-P energy: -86.843 bonds (distance) P-C4' energy: -112.323 flat angles C4'-P-C4' energy: -133.761 flat angles P-C4'-P energy: -79.816 tors. eta vs tors. theta energy: -182.978 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2161.227798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.227798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.012730 (E_RNA) where: Base-Base interactions energy: -1563.955 where: short stacking energy: -631.749 Base-Backbone interact. energy: -4.031 local terms energy: -601.026062 where: bonds (distance) C4'-P energy: -97.988 bonds (distance) P-C4' energy: -100.804 flat angles C4'-P-C4' energy: -140.208 flat angles P-C4'-P energy: -76.407 tors. eta vs tors. theta energy: -185.619 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -2055.475547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.475547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.068453 (E_RNA) where: Base-Base interactions energy: -1475.433 where: short stacking energy: -610.504 Base-Backbone interact. energy: -2.732 local terms energy: -582.903546 where: bonds (distance) C4'-P energy: -118.252 bonds (distance) P-C4' energy: -113.472 flat angles C4'-P-C4' energy: -110.853 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -175.776 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2586.547714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.547714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.138571 (E_RNA) where: Base-Base interactions energy: -1842.890 where: short stacking energy: -765.017 Base-Backbone interact. energy: -0.453 local terms energy: -745.795765 where: bonds (distance) C4'-P energy: -128.856 bonds (distance) P-C4' energy: -121.263 flat angles C4'-P-C4' energy: -151.703 flat angles P-C4'-P energy: -113.087 tors. eta vs tors. theta energy: -230.887 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2537.787300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.172253 (E_RNA) where: Base-Base interactions energy: -1808.577 where: short stacking energy: -751.082 Base-Backbone interact. energy: 2.831 local terms energy: -736.426629 where: bonds (distance) C4'-P energy: -135.809 bonds (distance) P-C4' energy: -118.706 flat angles C4'-P-C4' energy: -153.113 flat angles P-C4'-P energy: -105.453 tors. eta vs tors. theta energy: -223.347 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2463.958886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.958886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.193093 (E_RNA) where: Base-Base interactions energy: -1770.227 where: short stacking energy: -743.000 Base-Backbone interact. energy: -0.907 local terms energy: -697.059274 where: bonds (distance) C4'-P energy: -121.485 bonds (distance) P-C4' energy: -125.440 flat angles C4'-P-C4' energy: -153.443 flat angles P-C4'-P energy: -86.469 tors. eta vs tors. theta energy: -210.222 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2418.910164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.910164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.383901 (E_RNA) where: Base-Base interactions energy: -1746.508 where: short stacking energy: -712.719 Base-Backbone interact. energy: -2.487 local terms energy: -673.389031 where: bonds (distance) C4'-P energy: -113.537 bonds (distance) P-C4' energy: -109.704 flat angles C4'-P-C4' energy: -145.567 flat angles P-C4'-P energy: -102.418 tors. eta vs tors. theta energy: -202.164 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2332.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.551423 (E_RNA) where: Base-Base interactions energy: -1684.945 where: short stacking energy: -688.021 Base-Backbone interact. energy: -2.354 local terms energy: -647.253220 where: bonds (distance) C4'-P energy: -106.909 bonds (distance) P-C4' energy: -118.114 flat angles C4'-P-C4' energy: -137.918 flat angles P-C4'-P energy: -82.841 tors. eta vs tors. theta energy: -201.471 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2318.246089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.531386 (E_RNA) where: Base-Base interactions energy: -1644.624 where: short stacking energy: -647.875 Base-Backbone interact. energy: -2.211 local terms energy: -683.696675 where: bonds (distance) C4'-P energy: -123.018 bonds (distance) P-C4' energy: -125.496 flat angles C4'-P-C4' energy: -142.967 flat angles P-C4'-P energy: -94.116 tors. eta vs tors. theta energy: -198.100 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2258.375421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.375421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.177133 (E_RNA) where: Base-Base interactions energy: -1614.739 where: short stacking energy: -666.059 Base-Backbone interact. energy: -1.025 local terms energy: -646.413594 where: bonds (distance) C4'-P energy: -123.274 bonds (distance) P-C4' energy: -104.179 flat angles C4'-P-C4' energy: -132.583 flat angles P-C4'-P energy: -85.749 tors. eta vs tors. theta energy: -200.629 Dist. restrs. and SS energy: 3.802 (S_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: 209 Temperature: 1.250000 Total energy: -2190.242936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.925757 (E_RNA) where: Base-Base interactions energy: -1604.677 where: short stacking energy: -649.700 Base-Backbone interact. energy: -0.846 local terms energy: -588.402787 where: bonds (distance) C4'-P energy: -97.189 bonds (distance) P-C4' energy: -78.213 flat angles C4'-P-C4' energy: -128.331 flat angles P-C4'-P energy: -89.421 tors. eta vs tors. theta energy: -195.249 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2166.451852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.451852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.483160 (E_RNA) where: Base-Base interactions energy: -1598.369 where: short stacking energy: -655.635 Base-Backbone interact. energy: 7.521 local terms energy: -582.635033 where: bonds (distance) C4'-P energy: -101.161 bonds (distance) P-C4' energy: -103.858 flat angles C4'-P-C4' energy: -115.349 flat angles P-C4'-P energy: -79.820 tors. eta vs tors. theta energy: -182.447 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -2051.682723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.682723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.032672 (E_RNA) where: Base-Base interactions energy: -1482.161 where: short stacking energy: -608.344 Base-Backbone interact. energy: -3.968 local terms energy: -570.904482 where: bonds (distance) C4'-P energy: -103.840 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -129.033 flat angles P-C4'-P energy: -71.290 tors. eta vs tors. theta energy: -169.079 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2572.650090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.650090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.986917 (E_RNA) where: Base-Base interactions energy: -1813.827 where: short stacking energy: -769.093 Base-Backbone interact. energy: -3.156 local terms energy: -758.003570 where: bonds (distance) C4'-P energy: -126.107 bonds (distance) P-C4' energy: -144.320 flat angles C4'-P-C4' energy: -153.301 flat angles P-C4'-P energy: -111.287 tors. eta vs tors. theta energy: -222.989 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2525.294279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.294279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.160276 (E_RNA) where: Base-Base interactions energy: -1791.111 where: short stacking energy: -763.479 Base-Backbone interact. energy: -1.994 local terms energy: -736.055474 where: bonds (distance) C4'-P energy: -132.415 bonds (distance) P-C4' energy: -120.683 flat angles C4'-P-C4' energy: -150.951 flat angles P-C4'-P energy: -105.670 tors. eta vs tors. theta energy: -226.336 Dist. restrs. and SS energy: 3.866 (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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2471.601047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.601047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.392334 (E_RNA) where: Base-Base interactions energy: -1776.136 where: short stacking energy: -729.574 Base-Backbone interact. energy: -1.452 local terms energy: -696.803584 where: bonds (distance) C4'-P energy: -108.577 bonds (distance) P-C4' energy: -128.437 flat angles C4'-P-C4' energy: -157.148 flat angles P-C4'-P energy: -94.111 tors. eta vs tors. theta energy: -208.529 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2389.695394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.695394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.373968 (E_RNA) where: Base-Base interactions energy: -1691.266 where: short stacking energy: -705.555 Base-Backbone interact. energy: -0.385 local terms energy: -701.723122 where: bonds (distance) C4'-P energy: -118.692 bonds (distance) P-C4' energy: -132.073 flat angles C4'-P-C4' energy: -143.027 flat angles P-C4'-P energy: -100.130 tors. eta vs tors. theta energy: -207.802 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: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2358.365526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.365526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.334089 (E_RNA) where: Base-Base interactions energy: -1692.312 where: short stacking energy: -701.881 Base-Backbone interact. energy: -1.390 local terms energy: -667.631985 where: bonds (distance) C4'-P energy: -114.545 bonds (distance) P-C4' energy: -126.918 flat angles C4'-P-C4' energy: -137.862 flat angles P-C4'-P energy: -91.618 tors. eta vs tors. theta energy: -196.690 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2292.689652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.689652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.421210 (E_RNA) where: Base-Base interactions energy: -1649.006 where: short stacking energy: -680.403 Base-Backbone interact. energy: 2.019 local terms energy: -654.433337 where: bonds (distance) C4'-P energy: -116.282 bonds (distance) P-C4' energy: -108.097 flat angles C4'-P-C4' energy: -134.843 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -199.417 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2234.142387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.142387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.472396 (E_RNA) where: Base-Base interactions energy: -1632.740 where: short stacking energy: -655.713 Base-Backbone interact. energy: -3.700 local terms energy: -601.032382 where: bonds (distance) C4'-P energy: -82.919 bonds (distance) P-C4' energy: -105.418 flat angles C4'-P-C4' energy: -138.961 flat angles P-C4'-P energy: -87.135 tors. eta vs tors. theta energy: -186.599 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2171.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.391292 (E_RNA) where: Base-Base interactions energy: -1540.963 where: short stacking energy: -625.646 Base-Backbone interact. energy: -1.612 local terms energy: -633.816609 where: bonds (distance) C4'-P energy: -107.008 bonds (distance) P-C4' energy: -110.212 flat angles C4'-P-C4' energy: -135.739 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -194.083 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2149.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.508138 (E_RNA) where: Base-Base interactions energy: -1544.974 where: short stacking energy: -602.691 Base-Backbone interact. energy: -0.294 local terms energy: -613.240202 where: bonds (distance) C4'-P energy: -102.800 bonds (distance) P-C4' energy: -109.433 flat angles C4'-P-C4' energy: -139.931 flat angles P-C4'-P energy: -76.484 tors. eta vs tors. theta energy: -184.592 Dist. restrs. and SS energy: 9.003 (S_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: 210 Temperature: 1.350000 Total energy: -1997.330456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.330456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.140889 (E_RNA) where: Base-Base interactions energy: -1442.507 where: short stacking energy: -576.883 Base-Backbone interact. energy: -0.344 local terms energy: -564.289991 where: bonds (distance) C4'-P energy: -100.667 bonds (distance) P-C4' energy: -91.869 flat angles C4'-P-C4' energy: -129.171 flat angles P-C4'-P energy: -71.166 tors. eta vs tors. theta energy: -171.418 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2542.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.944885 (E_RNA) where: Base-Base interactions energy: -1818.469 where: short stacking energy: -745.345 Base-Backbone interact. energy: -2.197 local terms energy: -725.279047 where: bonds (distance) C4'-P energy: -127.548 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -143.998 flat angles P-C4'-P energy: -107.237 tors. eta vs tors. theta energy: -215.469 Dist. restrs. and SS energy: 3.155 (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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2524.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.270575 (E_RNA) where: Base-Base interactions energy: -1793.575 where: short stacking energy: -760.807 Base-Backbone interact. energy: -4.243 local terms energy: -730.452864 where: bonds (distance) C4'-P energy: -131.591 bonds (distance) P-C4' energy: -118.650 flat angles C4'-P-C4' energy: -149.811 flat angles P-C4'-P energy: -102.956 tors. eta vs tors. theta energy: -227.445 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2456.719670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.719670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.974737 (E_RNA) where: Base-Base interactions energy: -1772.560 where: short stacking energy: -731.144 Base-Backbone interact. energy: -1.275 local terms energy: -689.139267 where: bonds (distance) C4'-P energy: -119.838 bonds (distance) P-C4' energy: -122.281 flat angles C4'-P-C4' energy: -139.701 flat angles P-C4'-P energy: -95.097 tors. eta vs tors. theta energy: -212.222 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2423.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.177295 (E_RNA) where: Base-Base interactions energy: -1718.321 where: short stacking energy: -719.970 Base-Backbone interact. energy: -2.029 local terms energy: -704.827418 where: bonds (distance) C4'-P energy: -128.164 bonds (distance) P-C4' energy: -130.604 flat angles C4'-P-C4' energy: -152.474 flat angles P-C4'-P energy: -83.993 tors. eta vs tors. theta energy: -209.592 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2350.812890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.812890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.356765 (E_RNA) where: Base-Base interactions energy: -1702.100 where: short stacking energy: -693.716 Base-Backbone interact. energy: -3.872 local terms energy: -647.384650 where: bonds (distance) C4'-P energy: -106.787 bonds (distance) P-C4' energy: -102.952 flat angles C4'-P-C4' energy: -139.330 flat angles P-C4'-P energy: -96.549 tors. eta vs tors. theta energy: -201.767 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2277.030670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.030670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.122596 (E_RNA) where: Base-Base interactions energy: -1676.808 where: short stacking energy: -694.735 Base-Backbone interact. energy: -0.307 local terms energy: -609.007683 where: bonds (distance) C4'-P energy: -96.537 bonds (distance) P-C4' energy: -91.068 flat angles C4'-P-C4' energy: -147.007 flat angles P-C4'-P energy: -85.051 tors. eta vs tors. theta energy: -189.345 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2250.395952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.395952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.895239 (E_RNA) where: Base-Base interactions energy: -1641.850 where: short stacking energy: -660.783 Base-Backbone interact. energy: 1.648 local terms energy: -616.693607 where: bonds (distance) C4'-P energy: -97.758 bonds (distance) P-C4' energy: -115.292 flat angles C4'-P-C4' energy: -124.329 flat angles P-C4'-P energy: -78.597 tors. eta vs tors. theta energy: -200.718 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2190.703405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.703405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.271926 (E_RNA) where: Base-Base interactions energy: -1581.079 where: short stacking energy: -642.464 Base-Backbone interact. energy: -2.949 local terms energy: -610.244067 where: bonds (distance) C4'-P energy: -92.018 bonds (distance) P-C4' energy: -117.069 flat angles C4'-P-C4' energy: -131.375 flat angles P-C4'-P energy: -79.030 tors. eta vs tors. theta energy: -190.752 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2103.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.941176 (E_RNA) where: Base-Base interactions energy: -1533.283 where: short stacking energy: -630.740 Base-Backbone interact. energy: 2.800 local terms energy: -577.458739 where: bonds (distance) C4'-P energy: -98.474 bonds (distance) P-C4' energy: -104.432 flat angles C4'-P-C4' energy: -126.847 flat angles P-C4'-P energy: -72.159 tors. eta vs tors. theta energy: -175.547 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -2028.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.996764 (E_RNA) where: Base-Base interactions energy: -1456.386 where: short stacking energy: -586.698 Base-Backbone interact. energy: -0.496 local terms energy: -578.115138 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -103.049 flat angles C4'-P-C4' energy: -112.923 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -167.089 Dist. restrs. and SS energy: 6.642 (S_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: 212 Temperature: 0.900000 Total energy: -2553.048028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.048028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.181229 (E_RNA) where: Base-Base interactions energy: -1825.561 where: short stacking energy: -758.012 Base-Backbone interact. energy: -2.167 local terms energy: -729.453435 where: bonds (distance) C4'-P energy: -138.719 bonds (distance) P-C4' energy: -132.738 flat angles C4'-P-C4' energy: -141.308 flat angles P-C4'-P energy: -102.499 tors. eta vs tors. theta energy: -214.189 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2520.260033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.260033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.231973 (E_RNA) where: Base-Base interactions energy: -1820.064 where: short stacking energy: -757.248 Base-Backbone interact. energy: -1.673 local terms energy: -701.494845 where: bonds (distance) C4'-P energy: -113.116 bonds (distance) P-C4' energy: -126.928 flat angles C4'-P-C4' energy: -140.768 flat angles P-C4'-P energy: -103.449 tors. eta vs tors. theta energy: -217.234 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2450.750770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.750770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.327270 (E_RNA) where: Base-Base interactions energy: -1757.914 where: short stacking energy: -717.472 Base-Backbone interact. energy: -1.827 local terms energy: -693.585629 where: bonds (distance) C4'-P energy: -118.087 bonds (distance) P-C4' energy: -135.444 flat angles C4'-P-C4' energy: -140.888 flat angles P-C4'-P energy: -99.279 tors. eta vs tors. theta energy: -199.887 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2396.498359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.498359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.936594 (E_RNA) where: Base-Base interactions energy: -1725.230 where: short stacking energy: -710.124 Base-Backbone interact. energy: 0.356 local terms energy: -673.062915 where: bonds (distance) C4'-P energy: -102.791 bonds (distance) P-C4' energy: -125.569 flat angles C4'-P-C4' energy: -146.383 flat angles P-C4'-P energy: -97.314 tors. eta vs tors. theta energy: -201.005 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2375.316387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.316387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.556399 (E_RNA) where: Base-Base interactions energy: -1699.053 where: short stacking energy: -688.056 Base-Backbone interact. energy: -1.761 local terms energy: -676.741865 where: bonds (distance) C4'-P energy: -129.126 bonds (distance) P-C4' energy: -139.305 flat angles C4'-P-C4' energy: -123.294 flat angles P-C4'-P energy: -90.060 tors. eta vs tors. theta energy: -194.957 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2266.841301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.841301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.804488 (E_RNA) where: Base-Base interactions energy: -1615.254 where: short stacking energy: -684.104 Base-Backbone interact. energy: 1.335 local terms energy: -656.884780 where: bonds (distance) C4'-P energy: -107.238 bonds (distance) P-C4' energy: -138.033 flat angles C4'-P-C4' energy: -130.992 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -186.428 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2214.339653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.339653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.916650 (E_RNA) where: Base-Base interactions energy: -1622.358 where: short stacking energy: -654.549 Base-Backbone interact. energy: -3.758 local terms energy: -591.800092 where: bonds (distance) C4'-P energy: -85.402 bonds (distance) P-C4' energy: -119.296 flat angles C4'-P-C4' energy: -116.796 flat angles P-C4'-P energy: -84.930 tors. eta vs tors. theta energy: -185.376 Dist. restrs. and SS energy: 3.577 (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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2179.696889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.696889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.814610 (E_RNA) where: Base-Base interactions energy: -1559.032 where: short stacking energy: -666.388 Base-Backbone interact. energy: -1.331 local terms energy: -624.451477 where: bonds (distance) C4'-P energy: -79.709 bonds (distance) P-C4' energy: -122.263 flat angles C4'-P-C4' energy: -140.572 flat angles P-C4'-P energy: -85.761 tors. eta vs tors. theta energy: -196.147 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -2122.842431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.842431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.542597 (E_RNA) where: Base-Base interactions energy: -1536.346 where: short stacking energy: -608.485 Base-Backbone interact. energy: -1.710 local terms energy: -590.486915 where: bonds (distance) C4'-P energy: -97.602 bonds (distance) P-C4' energy: -103.311 flat angles C4'-P-C4' energy: -130.379 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -181.018 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1996.993917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.993917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.652331 (E_RNA) where: Base-Base interactions energy: -1442.474 where: short stacking energy: -593.545 Base-Backbone interact. energy: -2.446 local terms energy: -560.732368 where: bonds (distance) C4'-P energy: -92.832 bonds (distance) P-C4' energy: -99.343 flat angles C4'-P-C4' energy: -117.918 flat angles P-C4'-P energy: -79.447 tors. eta vs tors. theta energy: -171.193 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2564.002162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.002162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.996462 (E_RNA) where: Base-Base interactions energy: -1834.251 where: short stacking energy: -769.414 Base-Backbone interact. energy: -0.516 local terms energy: -733.228966 where: bonds (distance) C4'-P energy: -125.186 bonds (distance) P-C4' energy: -127.055 flat angles C4'-P-C4' energy: -149.591 flat angles P-C4'-P energy: -111.493 tors. eta vs tors. theta energy: -219.905 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2512.301702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.301702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.007331 (E_RNA) where: Base-Base interactions energy: -1796.435 where: short stacking energy: -749.027 Base-Backbone interact. energy: -3.264 local terms energy: -716.307787 where: bonds (distance) C4'-P energy: -116.407 bonds (distance) P-C4' energy: -127.047 flat angles C4'-P-C4' energy: -149.145 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -223.875 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2459.240263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.240263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.005217 (E_RNA) where: Base-Base interactions energy: -1751.646 where: short stacking energy: -730.003 Base-Backbone interact. energy: -3.105 local terms energy: -708.254105 where: bonds (distance) C4'-P energy: -115.287 bonds (distance) P-C4' energy: -121.817 flat angles C4'-P-C4' energy: -149.321 flat angles P-C4'-P energy: -107.351 tors. eta vs tors. theta energy: -214.478 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2428.675254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.675254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.157104 (E_RNA) where: Base-Base interactions energy: -1726.946 where: short stacking energy: -707.481 Base-Backbone interact. energy: -0.358 local terms energy: -705.853297 where: bonds (distance) C4'-P energy: -115.183 bonds (distance) P-C4' energy: -118.540 flat angles C4'-P-C4' energy: -150.558 flat angles P-C4'-P energy: -106.169 tors. eta vs tors. theta energy: -215.405 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2355.452736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.421011 (E_RNA) where: Base-Base interactions energy: -1701.704 where: short stacking energy: -694.499 Base-Backbone interact. energy: -1.098 local terms energy: -656.619395 where: bonds (distance) C4'-P energy: -116.202 bonds (distance) P-C4' energy: -109.823 flat angles C4'-P-C4' energy: -144.908 flat angles P-C4'-P energy: -87.851 tors. eta vs tors. theta energy: -197.835 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2278.105344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.801964 (E_RNA) where: Base-Base interactions energy: -1653.292 where: short stacking energy: -677.512 Base-Backbone interact. energy: 0.970 local terms energy: -639.480036 where: bonds (distance) C4'-P energy: -118.749 bonds (distance) P-C4' energy: -102.312 flat angles C4'-P-C4' energy: -144.026 flat angles P-C4'-P energy: -81.762 tors. eta vs tors. theta energy: -192.631 Dist. restrs. and SS energy: 13.697 (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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2252.881966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.881966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.279237 (E_RNA) where: Base-Base interactions energy: -1636.406 where: short stacking energy: -681.544 Base-Backbone interact. energy: -1.412 local terms energy: -616.461428 where: bonds (distance) C4'-P energy: -83.665 bonds (distance) P-C4' energy: -101.419 flat angles C4'-P-C4' energy: -128.909 flat angles P-C4'-P energy: -99.605 tors. eta vs tors. theta energy: -202.864 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2165.555488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.555488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.330520 (E_RNA) where: Base-Base interactions energy: -1572.426 where: short stacking energy: -669.620 Base-Backbone interact. energy: -0.488 local terms energy: -600.416151 where: bonds (distance) C4'-P energy: -103.919 bonds (distance) P-C4' energy: -102.315 flat angles C4'-P-C4' energy: -128.444 flat angles P-C4'-P energy: -78.427 tors. eta vs tors. theta energy: -187.312 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2163.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.889553 (E_RNA) where: Base-Base interactions energy: -1567.714 where: short stacking energy: -653.021 Base-Backbone interact. energy: -0.919 local terms energy: -601.256661 where: bonds (distance) C4'-P energy: -89.551 bonds (distance) P-C4' energy: -91.783 flat angles C4'-P-C4' energy: -138.539 flat angles P-C4'-P energy: -90.007 tors. eta vs tors. theta energy: -191.377 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1998.038251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.038251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.339295 (E_RNA) where: Base-Base interactions energy: -1439.879 where: short stacking energy: -595.920 Base-Backbone interact. energy: -2.263 local terms energy: -569.197203 where: bonds (distance) C4'-P energy: -100.221 bonds (distance) P-C4' energy: -109.683 flat angles C4'-P-C4' energy: -114.706 flat angles P-C4'-P energy: -67.622 tors. eta vs tors. theta energy: -176.965 Dist. restrs. and SS energy: 13.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2562.270727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.270727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.757757 (E_RNA) where: Base-Base interactions energy: -1834.967 where: short stacking energy: -749.796 Base-Backbone interact. energy: -4.185 local terms energy: -724.605599 where: bonds (distance) C4'-P energy: -116.962 bonds (distance) P-C4' energy: -136.797 flat angles C4'-P-C4' energy: -162.074 flat angles P-C4'-P energy: -96.452 tors. eta vs tors. theta energy: -212.321 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2504.416489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.979295 (E_RNA) where: Base-Base interactions energy: -1793.607 where: short stacking energy: -741.341 Base-Backbone interact. energy: 0.107 local terms energy: -714.479108 where: bonds (distance) C4'-P energy: -129.449 bonds (distance) P-C4' energy: -118.296 flat angles C4'-P-C4' energy: -142.942 flat angles P-C4'-P energy: -104.724 tors. eta vs tors. theta energy: -219.068 Dist. restrs. and SS energy: 3.563 (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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2464.321676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.321676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.883547 (E_RNA) where: Base-Base interactions energy: -1756.888 where: short stacking energy: -724.339 Base-Backbone interact. energy: -1.772 local terms energy: -710.223592 where: bonds (distance) C4'-P energy: -135.064 bonds (distance) P-C4' energy: -118.119 flat angles C4'-P-C4' energy: -147.792 flat angles P-C4'-P energy: -101.479 tors. eta vs tors. theta energy: -207.770 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2437.774964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.774964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.492502 (E_RNA) where: Base-Base interactions energy: -1740.655 where: short stacking energy: -721.794 Base-Backbone interact. energy: -2.219 local terms energy: -698.618577 where: bonds (distance) C4'-P energy: -109.747 bonds (distance) P-C4' energy: -130.940 flat angles C4'-P-C4' energy: -148.988 flat angles P-C4'-P energy: -94.873 tors. eta vs tors. theta energy: -214.071 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2356.476982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.476982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.028103 (E_RNA) where: Base-Base interactions energy: -1704.256 where: short stacking energy: -684.851 Base-Backbone interact. energy: -2.271 local terms energy: -653.501443 where: bonds (distance) C4'-P energy: -104.346 bonds (distance) P-C4' energy: -112.184 flat angles C4'-P-C4' energy: -142.551 flat angles P-C4'-P energy: -95.886 tors. eta vs tors. theta energy: -198.533 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2265.153042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.153042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.096803 (E_RNA) where: Base-Base interactions energy: -1630.385 where: short stacking energy: -671.370 Base-Backbone interact. energy: -3.261 local terms energy: -641.450541 where: bonds (distance) C4'-P energy: -111.101 bonds (distance) P-C4' energy: -91.714 flat angles C4'-P-C4' energy: -145.894 flat angles P-C4'-P energy: -96.468 tors. eta vs tors. theta energy: -196.274 Dist. restrs. and SS energy: 9.944 (S_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: 214 Temperature: 1.200000 Total energy: -2262.560004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.560004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.534916 (E_RNA) where: Base-Base interactions energy: -1622.529 where: short stacking energy: -657.708 Base-Backbone interact. energy: -0.735 local terms energy: -643.271258 where: bonds (distance) C4'-P energy: -107.435 bonds (distance) P-C4' energy: -107.680 flat angles C4'-P-C4' energy: -150.504 flat angles P-C4'-P energy: -90.533 tors. eta vs tors. theta energy: -187.120 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2183.642768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.642768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.796878 (E_RNA) where: Base-Base interactions energy: -1573.074 where: short stacking energy: -652.079 Base-Backbone interact. energy: 0.539 local terms energy: -616.262732 where: bonds (distance) C4'-P energy: -110.109 bonds (distance) P-C4' energy: -101.565 flat angles C4'-P-C4' energy: -146.070 flat angles P-C4'-P energy: -70.719 tors. eta vs tors. theta energy: -187.799 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2144.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.902798 (E_RNA) where: Base-Base interactions energy: -1547.172 where: short stacking energy: -629.402 Base-Backbone interact. energy: -3.862 local terms energy: -600.868544 where: bonds (distance) C4'-P energy: -85.730 bonds (distance) P-C4' energy: -101.010 flat angles C4'-P-C4' energy: -135.199 flat angles P-C4'-P energy: -91.625 tors. eta vs tors. theta energy: -187.305 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1976.178147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.178147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.141098 (E_RNA) where: Base-Base interactions energy: -1438.790 where: short stacking energy: -584.032 Base-Backbone interact. energy: -1.039 local terms energy: -550.312715 where: bonds (distance) C4'-P energy: -82.338 bonds (distance) P-C4' energy: -95.428 flat angles C4'-P-C4' energy: -113.158 flat angles P-C4'-P energy: -86.841 tors. eta vs tors. theta energy: -172.548 Dist. restrs. and SS energy: 13.963 (S_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: 215 Temperature: 0.900000 Total energy: -2573.332003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.332003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.932875 (E_RNA) where: Base-Base interactions energy: -1829.173 where: short stacking energy: -765.077 Base-Backbone interact. energy: -4.093 local terms energy: -741.667216 where: bonds (distance) C4'-P energy: -123.927 bonds (distance) P-C4' energy: -130.207 flat angles C4'-P-C4' energy: -161.830 flat angles P-C4'-P energy: -105.616 tors. eta vs tors. theta energy: -220.087 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2487.816359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.816359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.025018 (E_RNA) where: Base-Base interactions energy: -1767.477 where: short stacking energy: -708.221 Base-Backbone interact. energy: -1.403 local terms energy: -723.144851 where: bonds (distance) C4'-P energy: -134.041 bonds (distance) P-C4' energy: -129.411 flat angles C4'-P-C4' energy: -142.547 flat angles P-C4'-P energy: -104.401 tors. eta vs tors. theta energy: -212.745 Dist. restrs. and SS energy: 4.209 (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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2461.346401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.346401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.542120 (E_RNA) where: Base-Base interactions energy: -1785.261 where: short stacking energy: -731.651 Base-Backbone interact. energy: -1.307 local terms energy: -678.974940 where: bonds (distance) C4'-P energy: -121.705 bonds (distance) P-C4' energy: -120.924 flat angles C4'-P-C4' energy: -139.247 flat angles P-C4'-P energy: -92.778 tors. eta vs tors. theta energy: -204.320 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2390.102648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.102648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.993459 (E_RNA) where: Base-Base interactions energy: -1719.666 where: short stacking energy: -712.601 Base-Backbone interact. energy: -2.678 local terms energy: -670.648716 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -104.790 flat angles C4'-P-C4' energy: -147.088 flat angles P-C4'-P energy: -97.837 tors. eta vs tors. theta energy: -203.556 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2350.968811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.968811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.510632 (E_RNA) where: Base-Base interactions energy: -1682.795 where: short stacking energy: -690.977 Base-Backbone interact. energy: -0.789 local terms energy: -670.926812 where: bonds (distance) C4'-P energy: -113.574 bonds (distance) P-C4' energy: -121.216 flat angles C4'-P-C4' energy: -137.992 flat angles P-C4'-P energy: -86.783 tors. eta vs tors. theta energy: -211.362 Dist. restrs. and SS energy: 3.542 (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: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2322.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.992029 (E_RNA) where: Base-Base interactions energy: -1669.416 where: short stacking energy: -692.100 Base-Backbone interact. energy: -1.545 local terms energy: -657.031900 where: bonds (distance) C4'-P energy: -105.772 bonds (distance) P-C4' energy: -127.223 flat angles C4'-P-C4' energy: -129.356 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -200.896 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2232.966992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.966992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.093132 (E_RNA) where: Base-Base interactions energy: -1603.652 where: short stacking energy: -642.278 Base-Backbone interact. energy: 2.532 local terms energy: -641.973110 where: bonds (distance) C4'-P energy: -115.362 bonds (distance) P-C4' energy: -120.931 flat angles C4'-P-C4' energy: -136.585 flat angles P-C4'-P energy: -81.228 tors. eta vs tors. theta energy: -187.866 Dist. restrs. and SS energy: 10.126 (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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2188.861845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.861845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.319499 (E_RNA) where: Base-Base interactions energy: -1579.195 where: short stacking energy: -621.347 Base-Backbone interact. energy: -1.922 local terms energy: -614.201615 where: bonds (distance) C4'-P energy: -109.536 bonds (distance) P-C4' energy: -101.486 flat angles C4'-P-C4' energy: -127.496 flat angles P-C4'-P energy: -84.257 tors. eta vs tors. theta energy: -191.426 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2127.577865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.985446 (E_RNA) where: Base-Base interactions energy: -1527.841 where: short stacking energy: -622.938 Base-Backbone interact. energy: -1.112 local terms energy: -605.032481 where: bonds (distance) C4'-P energy: -104.563 bonds (distance) P-C4' energy: -88.146 flat angles C4'-P-C4' energy: -138.868 flat angles P-C4'-P energy: -87.942 tors. eta vs tors. theta energy: -185.514 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -2018.711863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.711863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.027614 (E_RNA) where: Base-Base interactions energy: -1470.678 where: short stacking energy: -593.118 Base-Backbone interact. energy: 1.025 local terms energy: -557.374370 where: bonds (distance) C4'-P energy: -80.918 bonds (distance) P-C4' energy: -97.190 flat angles C4'-P-C4' energy: -122.172 flat angles P-C4'-P energy: -92.402 tors. eta vs tors. theta energy: -164.694 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2552.000726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.000726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.844520 (E_RNA) where: Base-Base interactions energy: -1830.785 where: short stacking energy: -759.121 Base-Backbone interact. energy: -2.176 local terms energy: -720.883774 where: bonds (distance) C4'-P energy: -128.706 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -153.459 flat angles P-C4'-P energy: -97.813 tors. eta vs tors. theta energy: -214.917 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: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2518.079105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.079105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.402484 (E_RNA) where: Base-Base interactions energy: -1783.695 where: short stacking energy: -747.106 Base-Backbone interact. energy: -2.124 local terms energy: -735.583307 where: bonds (distance) C4'-P energy: -134.839 bonds (distance) P-C4' energy: -128.349 flat angles C4'-P-C4' energy: -151.096 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -224.019 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2484.194239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.194239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.268598 (E_RNA) where: Base-Base interactions energy: -1757.279 where: short stacking energy: -726.954 Base-Backbone interact. energy: -1.387 local terms energy: -728.602646 where: bonds (distance) C4'-P energy: -123.497 bonds (distance) P-C4' energy: -128.566 flat angles C4'-P-C4' energy: -155.870 flat angles P-C4'-P energy: -105.246 tors. eta vs tors. theta energy: -215.423 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2415.501473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.501473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.760939 (E_RNA) where: Base-Base interactions energy: -1739.922 where: short stacking energy: -718.626 Base-Backbone interact. energy: -1.464 local terms energy: -679.374880 where: bonds (distance) C4'-P energy: -104.017 bonds (distance) P-C4' energy: -118.411 flat angles C4'-P-C4' energy: -139.451 flat angles P-C4'-P energy: -108.820 tors. eta vs tors. theta energy: -208.677 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2357.871312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.229930 (E_RNA) where: Base-Base interactions energy: -1715.023 where: short stacking energy: -699.531 Base-Backbone interact. energy: -2.718 local terms energy: -641.488298 where: bonds (distance) C4'-P energy: -106.848 bonds (distance) P-C4' energy: -106.200 flat angles C4'-P-C4' energy: -141.522 flat angles P-C4'-P energy: -84.729 tors. eta vs tors. theta energy: -202.189 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2299.516996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.711402 (E_RNA) where: Base-Base interactions energy: -1627.013 where: short stacking energy: -651.142 Base-Backbone interact. energy: -1.454 local terms energy: -676.245096 where: bonds (distance) C4'-P energy: -116.417 bonds (distance) P-C4' energy: -114.889 flat angles C4'-P-C4' energy: -147.985 flat angles P-C4'-P energy: -100.236 tors. eta vs tors. theta energy: -196.718 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2211.785973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.785973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.157122 (E_RNA) where: Base-Base interactions energy: -1586.629 where: short stacking energy: -653.563 Base-Backbone interact. energy: -0.569 local terms energy: -630.959079 where: bonds (distance) C4'-P energy: -114.971 bonds (distance) P-C4' energy: -107.904 flat angles C4'-P-C4' energy: -140.008 flat angles P-C4'-P energy: -61.828 tors. eta vs tors. theta energy: -206.248 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2190.802971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.802971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.719252 (E_RNA) where: Base-Base interactions energy: -1569.022 where: short stacking energy: -636.612 Base-Backbone interact. energy: -2.047 local terms energy: -621.650541 where: bonds (distance) C4'-P energy: -101.795 bonds (distance) P-C4' energy: -115.064 flat angles C4'-P-C4' energy: -136.305 flat angles P-C4'-P energy: -85.985 tors. eta vs tors. theta energy: -182.502 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2091.528426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.528426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.359157 (E_RNA) where: Base-Base interactions energy: -1531.839 where: short stacking energy: -627.516 Base-Backbone interact. energy: 3.301 local terms energy: -566.821796 where: bonds (distance) C4'-P energy: -90.745 bonds (distance) P-C4' energy: -105.239 flat angles C4'-P-C4' energy: -120.605 flat angles P-C4'-P energy: -71.442 tors. eta vs tors. theta energy: -178.791 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -2058.828762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.828762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.930183 (E_RNA) where: Base-Base interactions energy: -1464.318 where: short stacking energy: -612.514 Base-Backbone interact. energy: 3.027 local terms energy: -606.639128 where: bonds (distance) C4'-P energy: -109.155 bonds (distance) P-C4' energy: -104.132 flat angles C4'-P-C4' energy: -125.313 flat angles P-C4'-P energy: -85.822 tors. eta vs tors. theta energy: -182.218 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2559.877679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.046475 (E_RNA) where: Base-Base interactions energy: -1839.622 where: short stacking energy: -761.310 Base-Backbone interact. energy: -0.814 local terms energy: -720.610314 where: bonds (distance) C4'-P energy: -115.402 bonds (distance) P-C4' energy: -138.298 flat angles C4'-P-C4' energy: -143.554 flat angles P-C4'-P energy: -99.782 tors. eta vs tors. theta energy: -223.575 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2499.556139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.556139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.314721 (E_RNA) where: Base-Base interactions energy: -1791.371 where: short stacking energy: -723.614 Base-Backbone interact. energy: -1.156 local terms energy: -710.787933 where: bonds (distance) C4'-P energy: -124.750 bonds (distance) P-C4' energy: -127.711 flat angles C4'-P-C4' energy: -145.934 flat angles P-C4'-P energy: -99.916 tors. eta vs tors. theta energy: -212.477 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2493.522506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.522506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.028149 (E_RNA) where: Base-Base interactions energy: -1788.384 where: short stacking energy: -735.314 Base-Backbone interact. energy: -1.053 local terms energy: -707.591452 where: bonds (distance) C4'-P energy: -107.831 bonds (distance) P-C4' energy: -136.965 flat angles C4'-P-C4' energy: -148.243 flat angles P-C4'-P energy: -99.989 tors. eta vs tors. theta energy: -214.564 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2380.166586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.166586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.746883 (E_RNA) where: Base-Base interactions energy: -1739.367 where: short stacking energy: -719.034 Base-Backbone interact. energy: -1.361 local terms energy: -641.019029 where: bonds (distance) C4'-P energy: -101.314 bonds (distance) P-C4' energy: -105.764 flat angles C4'-P-C4' energy: -143.442 flat angles P-C4'-P energy: -87.695 tors. eta vs tors. theta energy: -202.804 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: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2380.066348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.066348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.600684 (E_RNA) where: Base-Base interactions energy: -1707.779 where: short stacking energy: -704.626 Base-Backbone interact. energy: -2.864 local terms energy: -671.957365 where: bonds (distance) C4'-P energy: -112.625 bonds (distance) P-C4' energy: -119.268 flat angles C4'-P-C4' energy: -151.970 flat angles P-C4'-P energy: -86.875 tors. eta vs tors. theta energy: -201.220 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2298.854244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.854244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.135434 (E_RNA) where: Base-Base interactions energy: -1668.668 where: short stacking energy: -711.045 Base-Backbone interact. energy: -1.901 local terms energy: -631.566583 where: bonds (distance) C4'-P energy: -103.874 bonds (distance) P-C4' energy: -108.299 flat angles C4'-P-C4' energy: -130.195 flat angles P-C4'-P energy: -78.812 tors. eta vs tors. theta energy: -210.386 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2245.808093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.808093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.480941 (E_RNA) where: Base-Base interactions energy: -1640.027 where: short stacking energy: -681.258 Base-Backbone interact. energy: -0.731 local terms energy: -611.722970 where: bonds (distance) C4'-P energy: -98.765 bonds (distance) P-C4' energy: -107.590 flat angles C4'-P-C4' energy: -130.864 flat angles P-C4'-P energy: -79.430 tors. eta vs tors. theta energy: -195.074 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2164.542542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.542542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.659638 (E_RNA) where: Base-Base interactions energy: -1558.700 where: short stacking energy: -626.116 Base-Backbone interact. energy: -3.085 local terms energy: -607.874270 where: bonds (distance) C4'-P energy: -92.842 bonds (distance) P-C4' energy: -106.779 flat angles C4'-P-C4' energy: -139.133 flat angles P-C4'-P energy: -87.808 tors. eta vs tors. theta energy: -181.312 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2083.534646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.534646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.519847 (E_RNA) where: Base-Base interactions energy: -1489.913 where: short stacking energy: -611.563 Base-Backbone interact. energy: -2.415 local terms energy: -593.191775 where: bonds (distance) C4'-P energy: -88.040 bonds (distance) P-C4' energy: -102.421 flat angles C4'-P-C4' energy: -133.898 flat angles P-C4'-P energy: -88.556 tors. eta vs tors. theta energy: -180.277 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -2037.920636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.920636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.720760 (E_RNA) where: Base-Base interactions energy: -1463.068 where: short stacking energy: -589.276 Base-Backbone interact. energy: 3.608 local terms energy: -590.260477 where: bonds (distance) C4'-P energy: -96.133 bonds (distance) P-C4' energy: -109.774 flat angles C4'-P-C4' energy: -124.166 flat angles P-C4'-P energy: -82.085 tors. eta vs tors. theta energy: -178.102 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2573.374398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.374398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.550595 (E_RNA) where: Base-Base interactions energy: -1824.902 where: short stacking energy: -763.426 Base-Backbone interact. energy: -5.779 local terms energy: -744.869216 where: bonds (distance) C4'-P energy: -132.258 bonds (distance) P-C4' energy: -130.918 flat angles C4'-P-C4' energy: -155.206 flat angles P-C4'-P energy: -101.378 tors. eta vs tors. theta energy: -225.109 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2534.092876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.092876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.789770 (E_RNA) where: Base-Base interactions energy: -1797.280 where: short stacking energy: -732.617 Base-Backbone interact. energy: -2.012 local terms energy: -738.497583 where: bonds (distance) C4'-P energy: -137.349 bonds (distance) P-C4' energy: -131.634 flat angles C4'-P-C4' energy: -158.781 flat angles P-C4'-P energy: -93.284 tors. eta vs tors. theta energy: -217.450 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2468.107248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.107248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.198535 (E_RNA) where: Base-Base interactions energy: -1788.362 where: short stacking energy: -729.746 Base-Backbone interact. energy: 1.180 local terms energy: -685.015844 where: bonds (distance) C4'-P energy: -107.465 bonds (distance) P-C4' energy: -118.257 flat angles C4'-P-C4' energy: -154.162 flat angles P-C4'-P energy: -100.947 tors. eta vs tors. theta energy: -204.184 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2411.589905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.589905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.432481 (E_RNA) where: Base-Base interactions energy: -1738.878 where: short stacking energy: -713.219 Base-Backbone interact. energy: -3.843 local terms energy: -674.711233 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -115.747 flat angles C4'-P-C4' energy: -140.607 flat angles P-C4'-P energy: -93.281 tors. eta vs tors. theta energy: -212.321 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2335.817207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.817207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.138197 (E_RNA) where: Base-Base interactions energy: -1679.620 where: short stacking energy: -676.584 Base-Backbone interact. energy: -2.454 local terms energy: -656.064428 where: bonds (distance) C4'-P energy: -100.772 bonds (distance) P-C4' energy: -124.584 flat angles C4'-P-C4' energy: -132.996 flat angles P-C4'-P energy: -90.151 tors. eta vs tors. theta energy: -207.561 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2318.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.369214 (E_RNA) where: Base-Base interactions energy: -1676.662 where: short stacking energy: -679.304 Base-Backbone interact. energy: -1.735 local terms energy: -642.972362 where: bonds (distance) C4'-P energy: -100.946 bonds (distance) P-C4' energy: -99.764 flat angles C4'-P-C4' energy: -143.311 flat angles P-C4'-P energy: -103.583 tors. eta vs tors. theta energy: -195.368 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2229.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.484477 (E_RNA) where: Base-Base interactions energy: -1590.928 where: short stacking energy: -648.194 Base-Backbone interact. energy: -0.521 local terms energy: -646.035775 where: bonds (distance) C4'-P energy: -112.089 bonds (distance) P-C4' energy: -114.120 flat angles C4'-P-C4' energy: -141.800 flat angles P-C4'-P energy: -86.687 tors. eta vs tors. theta energy: -191.339 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2167.911249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.911249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.655552 (E_RNA) where: Base-Base interactions energy: -1563.330 where: short stacking energy: -634.365 Base-Backbone interact. energy: -1.002 local terms energy: -610.323475 where: bonds (distance) C4'-P energy: -95.107 bonds (distance) P-C4' energy: -114.305 flat angles C4'-P-C4' energy: -130.768 flat angles P-C4'-P energy: -84.009 tors. eta vs tors. theta energy: -186.135 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2101.084900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.084900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.881523 (E_RNA) where: Base-Base interactions energy: -1500.911 where: short stacking energy: -616.794 Base-Backbone interact. energy: 0.103 local terms energy: -608.072717 where: bonds (distance) C4'-P energy: -111.499 bonds (distance) P-C4' energy: -117.834 flat angles C4'-P-C4' energy: -128.837 flat angles P-C4'-P energy: -72.811 tors. eta vs tors. theta energy: -177.092 Dist. restrs. and SS energy: 7.797 (S_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: 218 Temperature: 1.350000 Total energy: -2018.603313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.603313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.023197 (E_RNA) where: Base-Base interactions energy: -1458.828 where: short stacking energy: -567.826 Base-Backbone interact. energy: 0.600 local terms energy: -564.794837 where: bonds (distance) C4'-P energy: -74.740 bonds (distance) P-C4' energy: -107.070 flat angles C4'-P-C4' energy: -130.918 flat angles P-C4'-P energy: -81.214 tors. eta vs tors. theta energy: -170.851 Dist. restrs. and SS energy: 4.420 (S_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: 219 Temperature: 0.900000 Total energy: -2567.779669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.779669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.281659 (E_RNA) where: Base-Base interactions energy: -1828.785 where: short stacking energy: -762.911 Base-Backbone interact. energy: -2.954 local terms energy: -738.542321 where: bonds (distance) C4'-P energy: -123.496 bonds (distance) P-C4' energy: -131.028 flat angles C4'-P-C4' energy: -156.581 flat angles P-C4'-P energy: -106.277 tors. eta vs tors. theta energy: -221.160 Dist. restrs. and SS energy: 2.502 (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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2520.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.732683 (E_RNA) where: Base-Base interactions energy: -1795.182 where: short stacking energy: -733.153 Base-Backbone interact. energy: -0.893 local terms energy: -727.657473 where: bonds (distance) C4'-P energy: -135.315 bonds (distance) P-C4' energy: -119.235 flat angles C4'-P-C4' energy: -147.234 flat angles P-C4'-P energy: -108.483 tors. eta vs tors. theta energy: -217.390 Dist. restrs. and SS energy: 3.118 (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: 219 Temperature: 1.000000 Total energy: -2494.305485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.305485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.003431 (E_RNA) where: Base-Base interactions energy: -1775.084 where: short stacking energy: -720.320 Base-Backbone interact. energy: -2.836 local terms energy: -719.082947 where: bonds (distance) C4'-P energy: -135.025 bonds (distance) P-C4' energy: -127.446 flat angles C4'-P-C4' energy: -152.128 flat angles P-C4'-P energy: -98.641 tors. eta vs tors. theta energy: -205.842 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2391.092307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.092307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.996021 (E_RNA) where: Base-Base interactions energy: -1710.806 where: short stacking energy: -684.066 Base-Backbone interact. energy: -3.286 local terms energy: -679.903899 where: bonds (distance) C4'-P energy: -127.552 bonds (distance) P-C4' energy: -117.652 flat angles C4'-P-C4' energy: -147.156 flat angles P-C4'-P energy: -94.359 tors. eta vs tors. theta energy: -193.185 Dist. restrs. and SS energy: 2.904 (S_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: 219 Temperature: 1.100000 Total energy: -2327.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.246044 (E_RNA) where: Base-Base interactions energy: -1656.589 where: short stacking energy: -672.257 Base-Backbone interact. energy: 2.207 local terms energy: -675.864037 where: bonds (distance) C4'-P energy: -118.126 bonds (distance) P-C4' energy: -127.942 flat angles C4'-P-C4' energy: -143.282 flat angles P-C4'-P energy: -89.304 tors. eta vs tors. theta energy: -197.210 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2330.610085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.610085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.089585 (E_RNA) where: Base-Base interactions energy: -1670.052 where: short stacking energy: -672.944 Base-Backbone interact. energy: 0.108 local terms energy: -665.145939 where: bonds (distance) C4'-P energy: -101.873 bonds (distance) P-C4' energy: -109.636 flat angles C4'-P-C4' energy: -141.879 flat angles P-C4'-P energy: -105.581 tors. eta vs tors. theta energy: -206.177 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2204.715210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.715210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.118410 (E_RNA) where: Base-Base interactions energy: -1585.454 where: short stacking energy: -647.816 Base-Backbone interact. energy: -1.572 local terms energy: -621.092448 where: bonds (distance) C4'-P energy: -111.121 bonds (distance) P-C4' energy: -111.138 flat angles C4'-P-C4' energy: -122.147 flat angles P-C4'-P energy: -83.313 tors. eta vs tors. theta energy: -193.374 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2158.488614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.488614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.333047 (E_RNA) where: Base-Base interactions energy: -1556.862 where: short stacking energy: -632.101 Base-Backbone interact. energy: -2.766 local terms energy: -601.705277 where: bonds (distance) C4'-P energy: -106.223 bonds (distance) P-C4' energy: -118.860 flat angles C4'-P-C4' energy: -113.032 flat angles P-C4'-P energy: -84.997 tors. eta vs tors. theta energy: -178.593 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2167.386601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.386601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.515779 (E_RNA) where: Base-Base interactions energy: -1539.753 where: short stacking energy: -644.606 Base-Backbone interact. energy: -2.565 local terms energy: -628.198217 where: bonds (distance) C4'-P energy: -109.022 bonds (distance) P-C4' energy: -117.873 flat angles C4'-P-C4' energy: -135.132 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -193.501 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -2017.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.500900 (E_RNA) where: Base-Base interactions energy: -1485.834 where: short stacking energy: -604.515 Base-Backbone interact. energy: -1.852 local terms energy: -534.815519 where: bonds (distance) C4'-P energy: -94.841 bonds (distance) P-C4' energy: -97.779 flat angles C4'-P-C4' energy: -113.311 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -167.837 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2557.777216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.777216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.144330 (E_RNA) where: Base-Base interactions energy: -1822.207 where: short stacking energy: -764.953 Base-Backbone interact. energy: -2.984 local terms energy: -736.954081 where: bonds (distance) C4'-P energy: -125.733 bonds (distance) P-C4' energy: -120.017 flat angles C4'-P-C4' energy: -160.613 flat angles P-C4'-P energy: -112.503 tors. eta vs tors. theta energy: -218.089 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2506.388603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.388603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.140529 (E_RNA) where: Base-Base interactions energy: -1783.443 where: short stacking energy: -746.610 Base-Backbone interact. energy: -0.054 local terms energy: -725.643410 where: bonds (distance) C4'-P energy: -132.348 bonds (distance) P-C4' energy: -116.300 flat angles C4'-P-C4' energy: -151.936 flat angles P-C4'-P energy: -106.077 tors. eta vs tors. theta energy: -218.983 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2460.919961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.919961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.307188 (E_RNA) where: Base-Base interactions energy: -1745.390 where: short stacking energy: -720.838 Base-Backbone interact. energy: -3.190 local terms energy: -713.727483 where: bonds (distance) C4'-P energy: -117.725 bonds (distance) P-C4' energy: -136.970 flat angles C4'-P-C4' energy: -146.119 flat angles P-C4'-P energy: -100.343 tors. eta vs tors. theta energy: -212.571 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2428.797950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.797950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.060690 (E_RNA) where: Base-Base interactions energy: -1714.224 where: short stacking energy: -710.561 Base-Backbone interact. energy: -1.534 local terms energy: -716.303500 where: bonds (distance) C4'-P energy: -126.858 bonds (distance) P-C4' energy: -120.612 flat angles C4'-P-C4' energy: -146.246 flat angles P-C4'-P energy: -108.111 tors. eta vs tors. theta energy: -214.476 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2374.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.191354 (E_RNA) where: Base-Base interactions energy: -1716.911 where: short stacking energy: -701.623 Base-Backbone interact. energy: 0.339 local terms energy: -661.619506 where: bonds (distance) C4'-P energy: -115.161 bonds (distance) P-C4' energy: -122.909 flat angles C4'-P-C4' energy: -131.767 flat angles P-C4'-P energy: -91.701 tors. eta vs tors. theta energy: -200.082 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2282.486513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.486513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.984206 (E_RNA) where: Base-Base interactions energy: -1628.819 where: short stacking energy: -694.792 Base-Backbone interact. energy: -1.926 local terms energy: -654.239389 where: bonds (distance) C4'-P energy: -118.329 bonds (distance) P-C4' energy: -126.466 flat angles C4'-P-C4' energy: -141.737 flat angles P-C4'-P energy: -76.948 tors. eta vs tors. theta energy: -190.760 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2207.666117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.666117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.975470 (E_RNA) where: Base-Base interactions energy: -1576.008 where: short stacking energy: -649.757 Base-Backbone interact. energy: -3.079 local terms energy: -638.888609 where: bonds (distance) C4'-P energy: -104.620 bonds (distance) P-C4' energy: -111.876 flat angles C4'-P-C4' energy: -141.030 flat angles P-C4'-P energy: -95.030 tors. eta vs tors. theta energy: -186.334 Dist. restrs. and SS energy: 10.309 (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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2179.612027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.612027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.507195 (E_RNA) where: Base-Base interactions energy: -1568.400 where: short stacking energy: -631.566 Base-Backbone interact. energy: -1.477 local terms energy: -617.630113 where: bonds (distance) C4'-P energy: -112.807 bonds (distance) P-C4' energy: -115.711 flat angles C4'-P-C4' energy: -121.385 flat angles P-C4'-P energy: -78.193 tors. eta vs tors. theta energy: -189.534 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2147.264640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.264640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.078650 (E_RNA) where: Base-Base interactions energy: -1572.353 where: short stacking energy: -624.937 Base-Backbone interact. energy: 0.047 local terms energy: -581.772505 where: bonds (distance) C4'-P energy: -87.301 bonds (distance) P-C4' energy: -98.599 flat angles C4'-P-C4' energy: -132.770 flat angles P-C4'-P energy: -73.747 tors. eta vs tors. theta energy: -189.355 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -2026.376885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.376885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.586810 (E_RNA) where: Base-Base interactions energy: -1463.405 where: short stacking energy: -570.970 Base-Backbone interact. energy: 7.523 local terms energy: -577.703855 where: bonds (distance) C4'-P energy: -102.472 bonds (distance) P-C4' energy: -102.750 flat angles C4'-P-C4' energy: -125.682 flat angles P-C4'-P energy: -73.512 tors. eta vs tors. theta energy: -173.289 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2576.847514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.847514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.348142 (E_RNA) where: Base-Base interactions energy: -1819.005 where: short stacking energy: -769.151 Base-Backbone interact. energy: -3.404 local terms energy: -756.939965 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -132.801 flat angles C4'-P-C4' energy: -161.006 flat angles P-C4'-P energy: -104.123 tors. eta vs tors. theta energy: -231.778 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2503.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.702372 (E_RNA) where: Base-Base interactions energy: -1781.356 where: short stacking energy: -744.670 Base-Backbone interact. energy: 0.471 local terms energy: -723.817688 where: bonds (distance) C4'-P energy: -127.610 bonds (distance) P-C4' energy: -132.017 flat angles C4'-P-C4' energy: -149.420 flat angles P-C4'-P energy: -106.557 tors. eta vs tors. theta energy: -208.214 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2472.986771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.986771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.562929 (E_RNA) where: Base-Base interactions energy: -1761.249 where: short stacking energy: -724.638 Base-Backbone interact. energy: -5.137 local terms energy: -712.177127 where: bonds (distance) C4'-P energy: -119.348 bonds (distance) P-C4' energy: -118.528 flat angles C4'-P-C4' energy: -149.329 flat angles P-C4'-P energy: -109.302 tors. eta vs tors. theta energy: -215.670 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2422.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.642951 (E_RNA) where: Base-Base interactions energy: -1728.636 where: short stacking energy: -715.088 Base-Backbone interact. energy: -3.443 local terms energy: -692.564090 where: bonds (distance) C4'-P energy: -121.503 bonds (distance) P-C4' energy: -119.941 flat angles C4'-P-C4' energy: -146.217 flat angles P-C4'-P energy: -96.839 tors. eta vs tors. theta energy: -208.064 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2365.995908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.995908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.809599 (E_RNA) where: Base-Base interactions energy: -1708.327 where: short stacking energy: -717.175 Base-Backbone interact. energy: -2.824 local terms energy: -658.658357 where: bonds (distance) C4'-P energy: -117.431 bonds (distance) P-C4' energy: -100.405 flat angles C4'-P-C4' energy: -141.858 flat angles P-C4'-P energy: -97.674 tors. eta vs tors. theta energy: -201.290 Dist. restrs. and SS energy: 3.814 (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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2268.051138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.051138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.579675 (E_RNA) where: Base-Base interactions energy: -1622.311 where: short stacking energy: -692.787 Base-Backbone interact. energy: 0.334 local terms energy: -648.602084 where: bonds (distance) C4'-P energy: -104.840 bonds (distance) P-C4' energy: -110.391 flat angles C4'-P-C4' energy: -150.115 flat angles P-C4'-P energy: -80.156 tors. eta vs tors. theta energy: -203.100 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2257.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.637996 (E_RNA) where: Base-Base interactions energy: -1619.555 where: short stacking energy: -670.239 Base-Backbone interact. energy: -1.818 local terms energy: -642.264955 where: bonds (distance) C4'-P energy: -105.393 bonds (distance) P-C4' energy: -113.018 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -199.011 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2186.871344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.871344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.157828 (E_RNA) where: Base-Base interactions energy: -1585.964 where: short stacking energy: -631.337 Base-Backbone interact. energy: -0.856 local terms energy: -604.337652 where: bonds (distance) C4'-P energy: -95.645 bonds (distance) P-C4' energy: -110.239 flat angles C4'-P-C4' energy: -118.345 flat angles P-C4'-P energy: -86.893 tors. eta vs tors. theta energy: -193.214 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2197.354110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.354110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.320714 (E_RNA) where: Base-Base interactions energy: -1595.923 where: short stacking energy: -652.857 Base-Backbone interact. energy: -0.798 local terms energy: -604.599659 where: bonds (distance) C4'-P energy: -116.958 bonds (distance) P-C4' energy: -95.433 flat angles C4'-P-C4' energy: -134.394 flat angles P-C4'-P energy: -67.131 tors. eta vs tors. theta energy: -190.684 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -2021.517554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.517554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.972734 (E_RNA) where: Base-Base interactions energy: -1465.652 where: short stacking energy: -616.907 Base-Backbone interact. energy: 3.030 local terms energy: -566.351584 where: bonds (distance) C4'-P energy: -97.400 bonds (distance) P-C4' energy: -95.874 flat angles C4'-P-C4' energy: -110.693 flat angles P-C4'-P energy: -82.780 tors. eta vs tors. theta energy: -179.605 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2557.434693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.434693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.182010 (E_RNA) where: Base-Base interactions energy: -1832.325 where: short stacking energy: -741.608 Base-Backbone interact. energy: -1.964 local terms energy: -725.893274 where: bonds (distance) C4'-P energy: -129.792 bonds (distance) P-C4' energy: -135.068 flat angles C4'-P-C4' energy: -154.420 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -211.037 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2527.464863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.464863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.293192 (E_RNA) where: Base-Base interactions energy: -1801.208 where: short stacking energy: -748.250 Base-Backbone interact. energy: 0.860 local terms energy: -728.945737 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -128.443 flat angles C4'-P-C4' energy: -151.958 flat angles P-C4'-P energy: -109.986 tors. eta vs tors. theta energy: -214.541 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2506.904278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.904278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.320102 (E_RNA) where: Base-Base interactions energy: -1777.857 where: short stacking energy: -739.150 Base-Backbone interact. energy: -0.741 local terms energy: -732.722845 where: bonds (distance) C4'-P energy: -112.903 bonds (distance) P-C4' energy: -138.483 flat angles C4'-P-C4' energy: -152.605 flat angles P-C4'-P energy: -105.222 tors. eta vs tors. theta energy: -223.510 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2417.015931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.015931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.694729 (E_RNA) where: Base-Base interactions energy: -1738.328 where: short stacking energy: -699.343 Base-Backbone interact. energy: -3.207 local terms energy: -678.160201 where: bonds (distance) C4'-P energy: -116.160 bonds (distance) P-C4' energy: -114.323 flat angles C4'-P-C4' energy: -146.923 flat angles P-C4'-P energy: -100.223 tors. eta vs tors. theta energy: -200.531 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2355.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.820788 (E_RNA) where: Base-Base interactions energy: -1711.561 where: short stacking energy: -680.521 Base-Backbone interact. energy: -1.042 local terms energy: -647.218490 where: bonds (distance) C4'-P energy: -112.079 bonds (distance) P-C4' energy: -118.753 flat angles C4'-P-C4' energy: -141.397 flat angles P-C4'-P energy: -73.751 tors. eta vs tors. theta energy: -201.237 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2274.468366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.468366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.013405 (E_RNA) where: Base-Base interactions energy: -1618.723 where: short stacking energy: -676.756 Base-Backbone interact. energy: -2.010 local terms energy: -657.280235 where: bonds (distance) C4'-P energy: -109.382 bonds (distance) P-C4' energy: -121.709 flat angles C4'-P-C4' energy: -138.813 flat angles P-C4'-P energy: -92.791 tors. eta vs tors. theta energy: -194.585 Dist. restrs. and SS energy: 3.545 (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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2198.463871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.463871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.423698 (E_RNA) where: Base-Base interactions energy: -1586.863 where: short stacking energy: -645.526 Base-Backbone interact. energy: -1.727 local terms energy: -615.833756 where: bonds (distance) C4'-P energy: -108.061 bonds (distance) P-C4' energy: -112.707 flat angles C4'-P-C4' energy: -115.292 flat angles P-C4'-P energy: -91.989 tors. eta vs tors. theta energy: -187.785 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2186.330157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.330157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.945029 (E_RNA) where: Base-Base interactions energy: -1580.074 where: short stacking energy: -647.961 Base-Backbone interact. energy: -1.865 local terms energy: -610.006423 where: bonds (distance) C4'-P energy: -89.163 bonds (distance) P-C4' energy: -124.853 flat angles C4'-P-C4' energy: -136.954 flat angles P-C4'-P energy: -72.813 tors. eta vs tors. theta energy: -186.224 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2149.580287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.580287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.199739 (E_RNA) where: Base-Base interactions energy: -1572.696 where: short stacking energy: -648.010 Base-Backbone interact. energy: -1.208 local terms energy: -580.295602 where: bonds (distance) C4'-P energy: -100.978 bonds (distance) P-C4' energy: -96.751 flat angles C4'-P-C4' energy: -126.735 flat angles P-C4'-P energy: -72.392 tors. eta vs tors. theta energy: -183.439 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: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -2019.118313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.118313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.857601 (E_RNA) where: Base-Base interactions energy: -1447.865 where: short stacking energy: -605.411 Base-Backbone interact. energy: 7.137 local terms energy: -585.129380 where: bonds (distance) C4'-P energy: -90.390 bonds (distance) P-C4' energy: -100.517 flat angles C4'-P-C4' energy: -128.951 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -185.437 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2552.608746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.608746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.088032 (E_RNA) where: Base-Base interactions energy: -1803.328 where: short stacking energy: -751.287 Base-Backbone interact. energy: -2.212 local terms energy: -749.548047 where: bonds (distance) C4'-P energy: -141.687 bonds (distance) P-C4' energy: -134.889 flat angles C4'-P-C4' energy: -155.310 flat angles P-C4'-P energy: -95.165 tors. eta vs tors. theta energy: -222.496 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2519.167631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.167631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.802817 (E_RNA) where: Base-Base interactions energy: -1772.775 where: short stacking energy: -737.720 Base-Backbone interact. energy: -1.461 local terms energy: -747.566811 where: bonds (distance) C4'-P energy: -135.297 bonds (distance) P-C4' energy: -132.611 flat angles C4'-P-C4' energy: -153.525 flat angles P-C4'-P energy: -110.350 tors. eta vs tors. theta energy: -215.784 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2497.282376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.282376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.683834 (E_RNA) where: Base-Base interactions energy: -1797.217 where: short stacking energy: -736.835 Base-Backbone interact. energy: 1.762 local terms energy: -705.229000 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -122.051 flat angles C4'-P-C4' energy: -140.657 flat angles P-C4'-P energy: -102.024 tors. eta vs tors. theta energy: -214.784 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2415.335178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.335178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.155846 (E_RNA) where: Base-Base interactions energy: -1723.081 where: short stacking energy: -716.780 Base-Backbone interact. energy: -3.958 local terms energy: -693.116551 where: bonds (distance) C4'-P energy: -109.152 bonds (distance) P-C4' energy: -123.541 flat angles C4'-P-C4' energy: -159.705 flat angles P-C4'-P energy: -99.394 tors. eta vs tors. theta energy: -201.326 Dist. restrs. and SS energy: 4.821 (S_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: 223 Temperature: 1.100000 Total energy: -2393.362956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.362956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.919670 (E_RNA) where: Base-Base interactions energy: -1730.899 where: short stacking energy: -703.816 Base-Backbone interact. energy: -1.771 local terms energy: -665.250431 where: bonds (distance) C4'-P energy: -111.642 bonds (distance) P-C4' energy: -107.108 flat angles C4'-P-C4' energy: -146.799 flat angles P-C4'-P energy: -95.483 tors. eta vs tors. theta energy: -204.219 Dist. restrs. and SS energy: 4.557 (S_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: 223 Temperature: 1.150000 Total energy: -2282.686985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.686985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.930447 (E_RNA) where: Base-Base interactions energy: -1631.913 where: short stacking energy: -662.425 Base-Backbone interact. energy: 1.192 local terms energy: -655.209738 where: bonds (distance) C4'-P energy: -95.975 bonds (distance) P-C4' energy: -122.473 flat angles C4'-P-C4' energy: -148.224 flat angles P-C4'-P energy: -92.026 tors. eta vs tors. theta energy: -196.512 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2220.382999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.382999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.243905 (E_RNA) where: Base-Base interactions energy: -1623.734 where: short stacking energy: -676.850 Base-Backbone interact. energy: -2.006 local terms energy: -599.503973 where: bonds (distance) C4'-P energy: -104.275 bonds (distance) P-C4' energy: -100.708 flat angles C4'-P-C4' energy: -136.430 flat angles P-C4'-P energy: -73.276 tors. eta vs tors. theta energy: -184.815 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2196.423480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.423480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.960654 (E_RNA) where: Base-Base interactions energy: -1587.197 where: short stacking energy: -643.891 Base-Backbone interact. energy: -2.974 local terms energy: -610.790401 where: bonds (distance) C4'-P energy: -112.609 bonds (distance) P-C4' energy: -89.892 flat angles C4'-P-C4' energy: -140.741 flat angles P-C4'-P energy: -84.292 tors. eta vs tors. theta energy: -183.257 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2126.808066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.808066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.990529 (E_RNA) where: Base-Base interactions energy: -1531.313 where: short stacking energy: -615.327 Base-Backbone interact. energy: -0.351 local terms energy: -598.326510 where: bonds (distance) C4'-P energy: -102.529 bonds (distance) P-C4' energy: -115.483 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -77.572 tors. eta vs tors. theta energy: -177.210 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -2031.215917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.215917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.304358 (E_RNA) where: Base-Base interactions energy: -1439.899 where: short stacking energy: -570.532 Base-Backbone interact. energy: 0.830 local terms energy: -596.234912 where: bonds (distance) C4'-P energy: -99.522 bonds (distance) P-C4' energy: -115.334 flat angles C4'-P-C4' energy: -126.657 flat angles P-C4'-P energy: -89.949 tors. eta vs tors. theta energy: -164.773 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2566.633724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.633724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.742515 (E_RNA) where: Base-Base interactions energy: -1820.387 where: short stacking energy: -768.758 Base-Backbone interact. energy: -2.584 local terms energy: -744.771505 where: bonds (distance) C4'-P energy: -132.396 bonds (distance) P-C4' energy: -125.271 flat angles C4'-P-C4' energy: -157.920 flat angles P-C4'-P energy: -114.511 tors. eta vs tors. theta energy: -214.674 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2518.726417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.726417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.522960 (E_RNA) where: Base-Base interactions energy: -1802.648 where: short stacking energy: -749.959 Base-Backbone interact. energy: -2.364 local terms energy: -715.511242 where: bonds (distance) C4'-P energy: -125.763 bonds (distance) P-C4' energy: -126.803 flat angles C4'-P-C4' energy: -151.200 flat angles P-C4'-P energy: -101.645 tors. eta vs tors. theta energy: -210.101 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2481.704714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.704714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.237092 (E_RNA) where: Base-Base interactions energy: -1787.542 where: short stacking energy: -728.743 Base-Backbone interact. energy: -2.115 local terms energy: -695.580412 where: bonds (distance) C4'-P energy: -111.363 bonds (distance) P-C4' energy: -133.460 flat angles C4'-P-C4' energy: -144.213 flat angles P-C4'-P energy: -99.308 tors. eta vs tors. theta energy: -207.235 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2407.805804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.805804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.145832 (E_RNA) where: Base-Base interactions energy: -1726.871 where: short stacking energy: -706.185 Base-Backbone interact. energy: -1.105 local terms energy: -683.169701 where: bonds (distance) C4'-P energy: -106.316 bonds (distance) P-C4' energy: -123.904 flat angles C4'-P-C4' energy: -138.606 flat angles P-C4'-P energy: -102.904 tors. eta vs tors. theta energy: -211.440 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2363.448858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.448858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.687863 (E_RNA) where: Base-Base interactions energy: -1702.007 where: short stacking energy: -687.365 Base-Backbone interact. energy: -1.857 local terms energy: -663.823967 where: bonds (distance) C4'-P energy: -125.291 bonds (distance) P-C4' energy: -116.795 flat angles C4'-P-C4' energy: -137.845 flat angles P-C4'-P energy: -90.612 tors. eta vs tors. theta energy: -193.281 Dist. restrs. and SS energy: 4.239 (S_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: 224 Temperature: 1.150000 Total energy: -2246.799741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.799741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.023405 (E_RNA) where: Base-Base interactions energy: -1614.019 where: short stacking energy: -669.139 Base-Backbone interact. energy: 1.223 local terms energy: -637.227879 where: bonds (distance) C4'-P energy: -115.765 bonds (distance) P-C4' energy: -118.029 flat angles C4'-P-C4' energy: -138.794 flat angles P-C4'-P energy: -66.496 tors. eta vs tors. theta energy: -198.145 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2197.925065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.925065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.065281 (E_RNA) where: Base-Base interactions energy: -1587.538 where: short stacking energy: -655.231 Base-Backbone interact. energy: 4.506 local terms energy: -621.033323 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -105.472 flat angles C4'-P-C4' energy: -128.696 flat angles P-C4'-P energy: -81.753 tors. eta vs tors. theta energy: -188.348 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2171.932557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.932557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.756679 (E_RNA) where: Base-Base interactions energy: -1570.106 where: short stacking energy: -635.636 Base-Backbone interact. energy: -0.327 local terms energy: -604.324174 where: bonds (distance) C4'-P energy: -101.969 bonds (distance) P-C4' energy: -106.694 flat angles C4'-P-C4' energy: -125.958 flat angles P-C4'-P energy: -81.692 tors. eta vs tors. theta energy: -188.011 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2074.092436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.092436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.511216 (E_RNA) where: Base-Base interactions energy: -1511.096 where: short stacking energy: -593.496 Base-Backbone interact. energy: -1.963 local terms energy: -565.452735 where: bonds (distance) C4'-P energy: -103.607 bonds (distance) P-C4' energy: -94.393 flat angles C4'-P-C4' energy: -123.769 flat angles P-C4'-P energy: -69.374 tors. eta vs tors. theta energy: -174.310 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -2029.245872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.245872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.868608 (E_RNA) where: Base-Base interactions energy: -1475.962 where: short stacking energy: -622.093 Base-Backbone interact. energy: -1.705 local terms energy: -562.201635 where: bonds (distance) C4'-P energy: -83.283 bonds (distance) P-C4' energy: -114.383 flat angles C4'-P-C4' energy: -125.850 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -182.272 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2578.723421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.723421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.387056 (E_RNA) where: Base-Base interactions energy: -1834.900 where: short stacking energy: -762.851 Base-Backbone interact. energy: -3.191 local terms energy: -744.295777 where: bonds (distance) C4'-P energy: -138.857 bonds (distance) P-C4' energy: -132.078 flat angles C4'-P-C4' energy: -164.683 flat angles P-C4'-P energy: -94.697 tors. eta vs tors. theta energy: -213.980 Dist. restrs. and SS energy: 3.664 (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: 225 Temperature: 0.950000 Total energy: -2521.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.890466 (E_RNA) where: Base-Base interactions energy: -1797.188 where: short stacking energy: -736.570 Base-Backbone interact. energy: -3.076 local terms energy: -722.626616 where: bonds (distance) C4'-P energy: -142.511 bonds (distance) P-C4' energy: -129.812 flat angles C4'-P-C4' energy: -145.223 flat angles P-C4'-P energy: -93.479 tors. eta vs tors. theta energy: -211.602 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2468.030454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.030454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.409362 (E_RNA) where: Base-Base interactions energy: -1756.021 where: short stacking energy: -709.811 Base-Backbone interact. energy: 0.542 local terms energy: -715.930903 where: bonds (distance) C4'-P energy: -140.549 bonds (distance) P-C4' energy: -122.577 flat angles C4'-P-C4' energy: -146.588 flat angles P-C4'-P energy: -89.885 tors. eta vs tors. theta energy: -216.332 Dist. restrs. and SS energy: 3.379 (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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2436.716314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.716314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.851136 (E_RNA) where: Base-Base interactions energy: -1746.656 where: short stacking energy: -723.013 Base-Backbone interact. energy: -1.537 local terms energy: -692.658066 where: bonds (distance) C4'-P energy: -115.269 bonds (distance) P-C4' energy: -123.955 flat angles C4'-P-C4' energy: -147.461 flat angles P-C4'-P energy: -96.746 tors. eta vs tors. theta energy: -209.228 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2349.585551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.585551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.234018 (E_RNA) where: Base-Base interactions energy: -1684.615 where: short stacking energy: -678.538 Base-Backbone interact. energy: -1.018 local terms energy: -668.601380 where: bonds (distance) C4'-P energy: -110.420 bonds (distance) P-C4' energy: -120.123 flat angles C4'-P-C4' energy: -141.103 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -215.195 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2320.838149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.838149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.167544 (E_RNA) where: Base-Base interactions energy: -1681.601 where: short stacking energy: -695.477 Base-Backbone interact. energy: -1.078 local terms energy: -640.489220 where: bonds (distance) C4'-P energy: -102.022 bonds (distance) P-C4' energy: -121.687 flat angles C4'-P-C4' energy: -137.329 flat angles P-C4'-P energy: -78.272 tors. eta vs tors. theta energy: -201.179 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2218.481957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.481957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.359877 (E_RNA) where: Base-Base interactions energy: -1587.523 where: short stacking energy: -660.970 Base-Backbone interact. energy: -1.926 local terms energy: -632.910840 where: bonds (distance) C4'-P energy: -115.109 bonds (distance) P-C4' energy: -111.877 flat angles C4'-P-C4' energy: -141.754 flat angles P-C4'-P energy: -67.260 tors. eta vs tors. theta energy: -196.911 Dist. restrs. and SS energy: 3.878 (S_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: 225 Temperature: 1.250000 Total energy: -2169.329863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.329863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.473065 (E_RNA) where: Base-Base interactions energy: -1556.855 where: short stacking energy: -660.695 Base-Backbone interact. energy: -1.753 local terms energy: -613.864268 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -117.386 flat angles C4'-P-C4' energy: -128.962 flat angles P-C4'-P energy: -84.484 tors. eta vs tors. theta energy: -188.512 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2118.867190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.867190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.656745 (E_RNA) where: Base-Base interactions energy: -1543.675 where: short stacking energy: -636.623 Base-Backbone interact. energy: -1.661 local terms energy: -580.320870 where: bonds (distance) C4'-P energy: -109.075 bonds (distance) P-C4' energy: -102.066 flat angles C4'-P-C4' energy: -114.878 flat angles P-C4'-P energy: -73.947 tors. eta vs tors. theta energy: -180.356 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1984.684392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.684392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.858478 (E_RNA) where: Base-Base interactions energy: -1425.911 where: short stacking energy: -607.562 Base-Backbone interact. energy: 3.001 local terms energy: -575.948469 where: bonds (distance) C4'-P energy: -97.758 bonds (distance) P-C4' energy: -109.341 flat angles C4'-P-C4' energy: -122.536 flat angles P-C4'-P energy: -73.951 tors. eta vs tors. theta energy: -172.362 Dist. restrs. and SS energy: 14.174 (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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2568.482261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.482261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.301130 (E_RNA) where: Base-Base interactions energy: -1831.288 where: short stacking energy: -783.826 Base-Backbone interact. energy: -4.111 local terms energy: -734.902437 where: bonds (distance) C4'-P energy: -110.790 bonds (distance) P-C4' energy: -141.544 flat angles C4'-P-C4' energy: -156.017 flat angles P-C4'-P energy: -99.384 tors. eta vs tors. theta energy: -227.167 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2511.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.628644 (E_RNA) where: Base-Base interactions energy: -1781.471 where: short stacking energy: -738.114 Base-Backbone interact. energy: -4.231 local terms energy: -727.926811 where: bonds (distance) C4'-P energy: -129.629 bonds (distance) P-C4' energy: -135.419 flat angles C4'-P-C4' energy: -147.678 flat angles P-C4'-P energy: -105.506 tors. eta vs tors. theta energy: -209.695 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2467.779328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.779328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.161929 (E_RNA) where: Base-Base interactions energy: -1779.876 where: short stacking energy: -712.321 Base-Backbone interact. energy: -2.458 local terms energy: -688.827642 where: bonds (distance) C4'-P energy: -108.391 bonds (distance) P-C4' energy: -129.377 flat angles C4'-P-C4' energy: -144.769 flat angles P-C4'-P energy: -96.890 tors. eta vs tors. theta energy: -209.401 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2404.413777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.413777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.885444 (E_RNA) where: Base-Base interactions energy: -1733.561 where: short stacking energy: -698.691 Base-Backbone interact. energy: 0.129 local terms energy: -674.453354 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -105.817 flat angles C4'-P-C4' energy: -144.925 flat angles P-C4'-P energy: -102.514 tors. eta vs tors. theta energy: -201.472 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2361.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.460341 (E_RNA) where: Base-Base interactions energy: -1696.854 where: short stacking energy: -705.985 Base-Backbone interact. energy: -1.991 local terms energy: -666.615246 where: bonds (distance) C4'-P energy: -117.594 bonds (distance) P-C4' energy: -114.456 flat angles C4'-P-C4' energy: -126.100 flat angles P-C4'-P energy: -103.093 tors. eta vs tors. theta energy: -205.373 Dist. restrs. and SS energy: 4.288 (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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2332.751102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.751102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.854101 (E_RNA) where: Base-Base interactions energy: -1657.197 where: short stacking energy: -688.353 Base-Backbone interact. energy: -2.208 local terms energy: -679.449421 where: bonds (distance) C4'-P energy: -110.972 bonds (distance) P-C4' energy: -112.945 flat angles C4'-P-C4' energy: -145.555 flat angles P-C4'-P energy: -94.095 tors. eta vs tors. theta energy: -215.883 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2221.621505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.621505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.585908 (E_RNA) where: Base-Base interactions energy: -1608.396 where: short stacking energy: -648.671 Base-Backbone interact. energy: -0.135 local terms energy: -618.054567 where: bonds (distance) C4'-P energy: -119.327 bonds (distance) P-C4' energy: -103.032 flat angles C4'-P-C4' energy: -137.299 flat angles P-C4'-P energy: -72.300 tors. eta vs tors. theta energy: -186.096 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2177.143152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.143152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.959507 (E_RNA) where: Base-Base interactions energy: -1589.763 where: short stacking energy: -644.250 Base-Backbone interact. energy: -0.332 local terms energy: -592.864668 where: bonds (distance) C4'-P energy: -111.719 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -135.017 flat angles P-C4'-P energy: -65.204 tors. eta vs tors. theta energy: -188.192 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2118.526908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.526908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.190263 (E_RNA) where: Base-Base interactions energy: -1538.901 where: short stacking energy: -626.328 Base-Backbone interact. energy: -1.630 local terms energy: -583.659636 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -103.702 flat angles C4'-P-C4' energy: -126.741 flat angles P-C4'-P energy: -90.766 tors. eta vs tors. theta energy: -181.901 Dist. restrs. and SS energy: 5.663 (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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1960.629449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.629449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.272467 (E_RNA) where: Base-Base interactions energy: -1401.529 where: short stacking energy: -570.482 Base-Backbone interact. energy: -0.040 local terms energy: -569.704068 where: bonds (distance) C4'-P energy: -105.460 bonds (distance) P-C4' energy: -103.532 flat angles C4'-P-C4' energy: -128.857 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -160.784 Dist. restrs. and SS energy: 10.643 (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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2567.679783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.679783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.834860 (E_RNA) where: Base-Base interactions energy: -1817.307 where: short stacking energy: -779.025 Base-Backbone interact. energy: -2.986 local terms energy: -748.541665 where: bonds (distance) C4'-P energy: -125.054 bonds (distance) P-C4' energy: -130.975 flat angles C4'-P-C4' energy: -159.769 flat angles P-C4'-P energy: -109.824 tors. eta vs tors. theta energy: -222.920 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: 227 Temperature: 0.950000 Total energy: -2511.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.075015 (E_RNA) where: Base-Base interactions energy: -1786.140 where: short stacking energy: -735.219 Base-Backbone interact. energy: -5.053 local terms energy: -721.882152 where: bonds (distance) C4'-P energy: -139.049 bonds (distance) P-C4' energy: -121.609 flat angles C4'-P-C4' energy: -146.166 flat angles P-C4'-P energy: -104.935 tors. eta vs tors. theta energy: -210.122 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2492.278279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.278279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.052563 (E_RNA) where: Base-Base interactions energy: -1803.449 where: short stacking energy: -742.788 Base-Backbone interact. energy: -2.165 local terms energy: -689.438880 where: bonds (distance) C4'-P energy: -115.869 bonds (distance) P-C4' energy: -119.591 flat angles C4'-P-C4' energy: -153.764 flat angles P-C4'-P energy: -96.315 tors. eta vs tors. theta energy: -203.899 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2415.350496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.350496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.877014 (E_RNA) where: Base-Base interactions energy: -1739.755 where: short stacking energy: -733.288 Base-Backbone interact. energy: 0.657 local terms energy: -679.778835 where: bonds (distance) C4'-P energy: -116.014 bonds (distance) P-C4' energy: -122.632 flat angles C4'-P-C4' energy: -139.404 flat angles P-C4'-P energy: -103.718 tors. eta vs tors. theta energy: -198.011 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2356.010288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.010288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.538862 (E_RNA) where: Base-Base interactions energy: -1708.573 where: short stacking energy: -718.095 Base-Backbone interact. energy: -2.218 local terms energy: -648.747872 where: bonds (distance) C4'-P energy: -109.790 bonds (distance) P-C4' energy: -110.356 flat angles C4'-P-C4' energy: -122.123 flat angles P-C4'-P energy: -99.642 tors. eta vs tors. theta energy: -206.836 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2236.925814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.925814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.729986 (E_RNA) where: Base-Base interactions energy: -1603.322 where: short stacking energy: -643.329 Base-Backbone interact. energy: -1.158 local terms energy: -635.249913 where: bonds (distance) C4'-P energy: -119.230 bonds (distance) P-C4' energy: -110.658 flat angles C4'-P-C4' energy: -125.917 flat angles P-C4'-P energy: -91.689 tors. eta vs tors. theta energy: -187.755 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2247.369931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.369931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.440191 (E_RNA) where: Base-Base interactions energy: -1606.984 where: short stacking energy: -642.004 Base-Backbone interact. energy: -0.978 local terms energy: -645.477886 where: bonds (distance) C4'-P energy: -131.787 bonds (distance) P-C4' energy: -111.746 flat angles C4'-P-C4' energy: -121.741 flat angles P-C4'-P energy: -84.566 tors. eta vs tors. theta energy: -195.637 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2201.589860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.589860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.279997 (E_RNA) where: Base-Base interactions energy: -1578.592 where: short stacking energy: -658.733 Base-Backbone interact. energy: -3.456 local terms energy: -626.232392 where: bonds (distance) C4'-P energy: -101.018 bonds (distance) P-C4' energy: -127.545 flat angles C4'-P-C4' energy: -124.282 flat angles P-C4'-P energy: -78.537 tors. eta vs tors. theta energy: -194.851 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2135.501015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.501015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.476368 (E_RNA) where: Base-Base interactions energy: -1578.549 where: short stacking energy: -653.394 Base-Backbone interact. energy: -3.741 local terms energy: -560.186807 where: bonds (distance) C4'-P energy: -82.526 bonds (distance) P-C4' energy: -109.832 flat angles C4'-P-C4' energy: -116.648 flat angles P-C4'-P energy: -71.031 tors. eta vs tors. theta energy: -180.149 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1955.382649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.382649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.909382 (E_RNA) where: Base-Base interactions energy: -1418.246 where: short stacking energy: -581.385 Base-Backbone interact. energy: 2.481 local terms energy: -545.143920 where: bonds (distance) C4'-P energy: -96.369 bonds (distance) P-C4' energy: -110.450 flat angles C4'-P-C4' energy: -107.819 flat angles P-C4'-P energy: -71.474 tors. eta vs tors. theta energy: -159.032 Dist. restrs. and SS energy: 5.527 (S_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: 228 Temperature: 0.900000 Total energy: -2575.425050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.425050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.104985 (E_RNA) where: Base-Base interactions energy: -1832.306 where: short stacking energy: -779.716 Base-Backbone interact. energy: -2.095 local terms energy: -742.703620 where: bonds (distance) C4'-P energy: -132.262 bonds (distance) P-C4' energy: -133.750 flat angles C4'-P-C4' energy: -153.073 flat angles P-C4'-P energy: -99.665 tors. eta vs tors. theta energy: -223.952 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2521.940532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.940532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.747846 (E_RNA) where: Base-Base interactions energy: -1808.396 where: short stacking energy: -743.831 Base-Backbone interact. energy: -2.983 local terms energy: -712.368652 where: bonds (distance) C4'-P energy: -126.145 bonds (distance) P-C4' energy: -130.138 flat angles C4'-P-C4' energy: -148.625 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -209.296 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2509.963874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.963874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.068446 (E_RNA) where: Base-Base interactions energy: -1808.205 where: short stacking energy: -750.557 Base-Backbone interact. energy: -2.146 local terms energy: -703.717453 where: bonds (distance) C4'-P energy: -105.079 bonds (distance) P-C4' energy: -136.525 flat angles C4'-P-C4' energy: -149.473 flat angles P-C4'-P energy: -93.950 tors. eta vs tors. theta energy: -218.690 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2415.721745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.721745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.305264 (E_RNA) where: Base-Base interactions energy: -1743.766 where: short stacking energy: -715.329 Base-Backbone interact. energy: -2.282 local terms energy: -674.257973 where: bonds (distance) C4'-P energy: -108.991 bonds (distance) P-C4' energy: -112.445 flat angles C4'-P-C4' energy: -146.257 flat angles P-C4'-P energy: -90.077 tors. eta vs tors. theta energy: -216.488 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2375.471634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.471634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.145478 (E_RNA) where: Base-Base interactions energy: -1683.518 where: short stacking energy: -685.837 Base-Backbone interact. energy: -2.457 local terms energy: -696.170509 where: bonds (distance) C4'-P energy: -120.813 bonds (distance) P-C4' energy: -127.933 flat angles C4'-P-C4' energy: -150.953 flat angles P-C4'-P energy: -88.895 tors. eta vs tors. theta energy: -207.576 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2227.317637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.317637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.592435 (E_RNA) where: Base-Base interactions energy: -1602.819 where: short stacking energy: -652.879 Base-Backbone interact. energy: -2.770 local terms energy: -625.003495 where: bonds (distance) C4'-P energy: -107.895 bonds (distance) P-C4' energy: -125.415 flat angles C4'-P-C4' energy: -127.744 flat angles P-C4'-P energy: -80.169 tors. eta vs tors. theta energy: -183.781 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2244.011383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.011383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.594441 (E_RNA) where: Base-Base interactions energy: -1610.066 where: short stacking energy: -667.669 Base-Backbone interact. energy: -3.281 local terms energy: -636.246905 where: bonds (distance) C4'-P energy: -109.641 bonds (distance) P-C4' energy: -114.912 flat angles C4'-P-C4' energy: -126.287 flat angles P-C4'-P energy: -81.691 tors. eta vs tors. theta energy: -203.716 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2246.374715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.374715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.035824 (E_RNA) where: Base-Base interactions energy: -1640.457 where: short stacking energy: -666.672 Base-Backbone interact. energy: -5.088 local terms energy: -608.490959 where: bonds (distance) C4'-P energy: -103.434 bonds (distance) P-C4' energy: -98.642 flat angles C4'-P-C4' energy: -126.898 flat angles P-C4'-P energy: -84.931 tors. eta vs tors. theta energy: -194.586 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2120.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.108614 (E_RNA) where: Base-Base interactions energy: -1547.599 where: short stacking energy: -620.135 Base-Backbone interact. energy: 0.383 local terms energy: -579.891899 where: bonds (distance) C4'-P energy: -92.862 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -117.515 flat angles P-C4'-P energy: -82.023 tors. eta vs tors. theta energy: -184.849 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1952.489360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.489360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.629143 (E_RNA) where: Base-Base interactions energy: -1389.768 where: short stacking energy: -519.508 Base-Backbone interact. energy: -2.409 local terms energy: -574.452925 where: bonds (distance) C4'-P energy: -94.103 bonds (distance) P-C4' energy: -114.371 flat angles C4'-P-C4' energy: -120.031 flat angles P-C4'-P energy: -86.802 tors. eta vs tors. theta energy: -159.146 Dist. restrs. and SS energy: 14.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2589.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.911211 (E_RNA) where: Base-Base interactions energy: -1845.366 where: short stacking energy: -769.136 Base-Backbone interact. energy: 0.323 local terms energy: -746.868766 where: bonds (distance) C4'-P energy: -128.781 bonds (distance) P-C4' energy: -139.726 flat angles C4'-P-C4' energy: -155.034 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -221.340 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2498.376505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.376505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.828429 (E_RNA) where: Base-Base interactions energy: -1760.077 where: short stacking energy: -750.483 Base-Backbone interact. energy: -2.318 local terms energy: -738.433491 where: bonds (distance) C4'-P energy: -130.850 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -154.844 flat angles P-C4'-P energy: -97.636 tors. eta vs tors. theta energy: -222.746 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2463.029702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.029702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.775352 (E_RNA) where: Base-Base interactions energy: -1767.711 where: short stacking energy: -723.358 Base-Backbone interact. energy: -2.055 local terms energy: -697.008942 where: bonds (distance) C4'-P energy: -131.318 bonds (distance) P-C4' energy: -114.199 flat angles C4'-P-C4' energy: -150.081 flat angles P-C4'-P energy: -101.926 tors. eta vs tors. theta energy: -199.484 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2415.668195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.668195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.890039 (E_RNA) where: Base-Base interactions energy: -1755.739 where: short stacking energy: -729.622 Base-Backbone interact. energy: -2.454 local terms energy: -660.697432 where: bonds (distance) C4'-P energy: -118.867 bonds (distance) P-C4' energy: -98.566 flat angles C4'-P-C4' energy: -145.664 flat angles P-C4'-P energy: -91.032 tors. eta vs tors. theta energy: -206.568 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2391.307623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.307623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.111589 (E_RNA) where: Base-Base interactions energy: -1711.567 where: short stacking energy: -700.426 Base-Backbone interact. energy: -1.681 local terms energy: -683.862852 where: bonds (distance) C4'-P energy: -117.952 bonds (distance) P-C4' energy: -124.358 flat angles C4'-P-C4' energy: -145.374 flat angles P-C4'-P energy: -99.408 tors. eta vs tors. theta energy: -196.771 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2332.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.869021 (E_RNA) where: Base-Base interactions energy: -1672.636 where: short stacking energy: -662.485 Base-Backbone interact. energy: 0.086 local terms energy: -667.319421 where: bonds (distance) C4'-P energy: -113.852 bonds (distance) P-C4' energy: -126.755 flat angles C4'-P-C4' energy: -141.169 flat angles P-C4'-P energy: -81.625 tors. eta vs tors. theta energy: -203.918 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2209.240669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.240669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.103689 (E_RNA) where: Base-Base interactions energy: -1598.784 where: short stacking energy: -670.897 Base-Backbone interact. energy: -5.166 local terms energy: -614.153483 where: bonds (distance) C4'-P energy: -106.060 bonds (distance) P-C4' energy: -104.053 flat angles C4'-P-C4' energy: -133.765 flat angles P-C4'-P energy: -80.321 tors. eta vs tors. theta energy: -189.955 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2201.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.238371 (E_RNA) where: Base-Base interactions energy: -1578.158 where: short stacking energy: -632.345 Base-Backbone interact. energy: -1.422 local terms energy: -624.658564 where: bonds (distance) C4'-P energy: -104.661 bonds (distance) P-C4' energy: -117.534 flat angles C4'-P-C4' energy: -136.648 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -190.173 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2113.466123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.466123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.820096 (E_RNA) where: Base-Base interactions energy: -1523.222 where: short stacking energy: -638.466 Base-Backbone interact. energy: -1.297 local terms energy: -594.301099 where: bonds (distance) C4'-P energy: -104.702 bonds (distance) P-C4' energy: -104.236 flat angles C4'-P-C4' energy: -124.715 flat angles P-C4'-P energy: -79.184 tors. eta vs tors. theta energy: -181.465 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1984.537148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.537148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.983516 (E_RNA) where: Base-Base interactions energy: -1416.097 where: short stacking energy: -590.252 Base-Backbone interact. energy: -0.662 local terms energy: -581.224353 where: bonds (distance) C4'-P energy: -92.089 bonds (distance) P-C4' energy: -98.152 flat angles C4'-P-C4' energy: -127.183 flat angles P-C4'-P energy: -86.092 tors. eta vs tors. theta energy: -177.708 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2565.560683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.560683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.226071 (E_RNA) where: Base-Base interactions energy: -1825.820 where: short stacking energy: -767.234 Base-Backbone interact. energy: -1.377 local terms energy: -740.028227 where: bonds (distance) C4'-P energy: -128.590 bonds (distance) P-C4' energy: -137.544 flat angles C4'-P-C4' energy: -161.420 flat angles P-C4'-P energy: -99.184 tors. eta vs tors. theta energy: -213.291 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2492.426954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.426954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.298945 (E_RNA) where: Base-Base interactions energy: -1779.952 where: short stacking energy: -736.825 Base-Backbone interact. energy: -2.848 local terms energy: -712.498783 where: bonds (distance) C4'-P energy: -116.861 bonds (distance) P-C4' energy: -133.129 flat angles C4'-P-C4' energy: -156.205 flat angles P-C4'-P energy: -97.285 tors. eta vs tors. theta energy: -209.018 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2486.136785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.136785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.354066 (E_RNA) where: Base-Base interactions energy: -1771.934 where: short stacking energy: -706.727 Base-Backbone interact. energy: 0.468 local terms energy: -717.888097 where: bonds (distance) C4'-P energy: -124.129 bonds (distance) P-C4' energy: -122.365 flat angles C4'-P-C4' energy: -145.240 flat angles P-C4'-P energy: -103.232 tors. eta vs tors. theta energy: -222.921 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2435.613162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.613162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.994943 (E_RNA) where: Base-Base interactions energy: -1749.574 where: short stacking energy: -714.871 Base-Backbone interact. energy: -2.065 local terms energy: -686.355429 where: bonds (distance) C4'-P energy: -118.008 bonds (distance) P-C4' energy: -118.540 flat angles C4'-P-C4' energy: -142.502 flat angles P-C4'-P energy: -99.755 tors. eta vs tors. theta energy: -207.549 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2384.174780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.174780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.569161 (E_RNA) where: Base-Base interactions energy: -1722.934 where: short stacking energy: -691.377 Base-Backbone interact. energy: -1.664 local terms energy: -663.971176 where: bonds (distance) C4'-P energy: -106.819 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -110.479 tors. eta vs tors. theta energy: -200.839 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2313.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.876077 (E_RNA) where: Base-Base interactions energy: -1648.249 where: short stacking energy: -691.790 Base-Backbone interact. energy: -0.242 local terms energy: -669.385391 where: bonds (distance) C4'-P energy: -119.557 bonds (distance) P-C4' energy: -124.089 flat angles C4'-P-C4' energy: -137.362 flat angles P-C4'-P energy: -81.830 tors. eta vs tors. theta energy: -206.547 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2207.759134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.759134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.593363 (E_RNA) where: Base-Base interactions energy: -1601.937 where: short stacking energy: -640.203 Base-Backbone interact. energy: -1.077 local terms energy: -608.579347 where: bonds (distance) C4'-P energy: -104.092 bonds (distance) P-C4' energy: -119.088 flat angles C4'-P-C4' energy: -121.606 flat angles P-C4'-P energy: -73.990 tors. eta vs tors. theta energy: -189.803 Dist. restrs. and SS energy: 3.834 (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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2146.592205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.592205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.568557 (E_RNA) where: Base-Base interactions energy: -1542.114 where: short stacking energy: -619.015 Base-Backbone interact. energy: -3.416 local terms energy: -605.038200 where: bonds (distance) C4'-P energy: -103.125 bonds (distance) P-C4' energy: -101.272 flat angles C4'-P-C4' energy: -134.567 flat angles P-C4'-P energy: -87.147 tors. eta vs tors. theta energy: -178.927 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2108.138012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.153951 (E_RNA) where: Base-Base interactions energy: -1531.371 where: short stacking energy: -630.579 Base-Backbone interact. energy: -0.987 local terms energy: -589.796627 where: bonds (distance) C4'-P energy: -96.286 bonds (distance) P-C4' energy: -105.970 flat angles C4'-P-C4' energy: -131.189 flat angles P-C4'-P energy: -72.452 tors. eta vs tors. theta energy: -183.900 Dist. restrs. and SS energy: 14.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1982.673972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.673972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.581386 (E_RNA) where: Base-Base interactions energy: -1427.475 where: short stacking energy: -569.460 Base-Backbone interact. energy: -0.538 local terms energy: -569.568013 where: bonds (distance) C4'-P energy: -92.674 bonds (distance) P-C4' energy: -110.497 flat angles C4'-P-C4' energy: -113.977 flat angles P-C4'-P energy: -87.583 tors. eta vs tors. theta energy: -164.838 Dist. restrs. and SS energy: 14.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2567.429315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.429315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.620796 (E_RNA) where: Base-Base interactions energy: -1842.553 where: short stacking energy: -767.512 Base-Backbone interact. energy: -2.609 local terms energy: -723.458622 where: bonds (distance) C4'-P energy: -123.360 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -158.740 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -216.853 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2512.251615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.251615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.132097 (E_RNA) where: Base-Base interactions energy: -1780.488 where: short stacking energy: -746.103 Base-Backbone interact. energy: -2.894 local terms energy: -730.749914 where: bonds (distance) C4'-P energy: -132.057 bonds (distance) P-C4' energy: -125.391 flat angles C4'-P-C4' energy: -158.481 flat angles P-C4'-P energy: -104.848 tors. eta vs tors. theta energy: -209.972 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2477.561387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.561387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.849077 (E_RNA) where: Base-Base interactions energy: -1781.060 where: short stacking energy: -751.880 Base-Backbone interact. energy: -1.390 local terms energy: -698.398540 where: bonds (distance) C4'-P energy: -114.827 bonds (distance) P-C4' energy: -117.091 flat angles C4'-P-C4' energy: -146.743 flat angles P-C4'-P energy: -104.958 tors. eta vs tors. theta energy: -214.779 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2430.930746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.930746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.385922 (E_RNA) where: Base-Base interactions energy: -1752.759 where: short stacking energy: -737.187 Base-Backbone interact. energy: -0.992 local terms energy: -682.635249 where: bonds (distance) C4'-P energy: -102.200 bonds (distance) P-C4' energy: -118.624 flat angles C4'-P-C4' energy: -149.554 flat angles P-C4'-P energy: -97.215 tors. eta vs tors. theta energy: -215.042 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2371.735481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.735481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.043717 (E_RNA) where: Base-Base interactions energy: -1714.827 where: short stacking energy: -698.691 Base-Backbone interact. energy: -3.172 local terms energy: -659.044265 where: bonds (distance) C4'-P energy: -109.319 bonds (distance) P-C4' energy: -100.869 flat angles C4'-P-C4' energy: -140.034 flat angles P-C4'-P energy: -107.184 tors. eta vs tors. theta energy: -201.638 Dist. restrs. and SS energy: 5.308 (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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2297.863489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.863489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.463514 (E_RNA) where: Base-Base interactions energy: -1633.833 where: short stacking energy: -666.510 Base-Backbone interact. energy: -1.638 local terms energy: -664.992875 where: bonds (distance) C4'-P energy: -104.916 bonds (distance) P-C4' energy: -129.198 flat angles C4'-P-C4' energy: -133.380 flat angles P-C4'-P energy: -92.049 tors. eta vs tors. theta energy: -205.449 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2227.767042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.485264 (E_RNA) where: Base-Base interactions energy: -1628.286 where: short stacking energy: -650.995 Base-Backbone interact. energy: -0.165 local terms energy: -603.034813 where: bonds (distance) C4'-P energy: -103.006 bonds (distance) P-C4' energy: -93.217 flat angles C4'-P-C4' energy: -137.117 flat angles P-C4'-P energy: -79.319 tors. eta vs tors. theta energy: -190.376 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2189.014482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.014482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.118925 (E_RNA) where: Base-Base interactions energy: -1584.693 where: short stacking energy: -676.583 Base-Backbone interact. energy: -3.064 local terms energy: -606.361709 where: bonds (distance) C4'-P energy: -112.900 bonds (distance) P-C4' energy: -95.816 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -67.770 tors. eta vs tors. theta energy: -198.189 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2086.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.109927 (E_RNA) where: Base-Base interactions energy: -1522.254 where: short stacking energy: -607.527 Base-Backbone interact. energy: -2.187 local terms energy: -568.669295 where: bonds (distance) C4'-P energy: -88.783 bonds (distance) P-C4' energy: -88.534 flat angles C4'-P-C4' energy: -136.703 flat angles P-C4'-P energy: -81.131 tors. eta vs tors. theta energy: -173.519 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1936.277619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.277619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.520620 (E_RNA) where: Base-Base interactions energy: -1418.740 where: short stacking energy: -612.698 Base-Backbone interact. energy: 2.407 local terms energy: -543.188389 where: bonds (distance) C4'-P energy: -86.328 bonds (distance) P-C4' energy: -85.789 flat angles C4'-P-C4' energy: -127.355 flat angles P-C4'-P energy: -69.492 tors. eta vs tors. theta energy: -174.224 Dist. restrs. and SS energy: 23.243 (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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2553.527462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.527462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.187761 (E_RNA) where: Base-Base interactions energy: -1835.798 where: short stacking energy: -741.687 Base-Backbone interact. energy: -4.672 local terms energy: -713.717407 where: bonds (distance) C4'-P energy: -124.032 bonds (distance) P-C4' energy: -121.311 flat angles C4'-P-C4' energy: -154.074 flat angles P-C4'-P energy: -109.943 tors. eta vs tors. theta energy: -204.358 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2504.806661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.342507 (E_RNA) where: Base-Base interactions energy: -1783.493 where: short stacking energy: -741.431 Base-Backbone interact. energy: 0.459 local terms energy: -723.308503 where: bonds (distance) C4'-P energy: -136.997 bonds (distance) P-C4' energy: -117.893 flat angles C4'-P-C4' energy: -153.987 flat angles P-C4'-P energy: -106.451 tors. eta vs tors. theta energy: -207.981 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2470.714573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.714573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.396996 (E_RNA) where: Base-Base interactions energy: -1771.228 where: short stacking energy: -709.788 Base-Backbone interact. energy: -1.465 local terms energy: -700.704165 where: bonds (distance) C4'-P energy: -114.221 bonds (distance) P-C4' energy: -132.333 flat angles C4'-P-C4' energy: -140.154 flat angles P-C4'-P energy: -105.121 tors. eta vs tors. theta energy: -208.875 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2438.537385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.537385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.926968 (E_RNA) where: Base-Base interactions energy: -1751.291 where: short stacking energy: -725.810 Base-Backbone interact. energy: 3.239 local terms energy: -694.874944 where: bonds (distance) C4'-P energy: -114.030 bonds (distance) P-C4' energy: -124.008 flat angles C4'-P-C4' energy: -146.790 flat angles P-C4'-P energy: -100.985 tors. eta vs tors. theta energy: -209.062 Dist. restrs. and SS energy: 4.390 (S_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: 232 Temperature: 1.100000 Total energy: -2367.415133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.415133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.393959 (E_RNA) where: Base-Base interactions energy: -1703.499 where: short stacking energy: -698.548 Base-Backbone interact. energy: 2.056 local terms energy: -668.951095 where: bonds (distance) C4'-P energy: -121.758 bonds (distance) P-C4' energy: -99.892 flat angles C4'-P-C4' energy: -141.087 flat angles P-C4'-P energy: -108.106 tors. eta vs tors. theta energy: -198.108 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2298.168984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.168984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.468539 (E_RNA) where: Base-Base interactions energy: -1650.048 where: short stacking energy: -668.547 Base-Backbone interact. energy: -3.710 local terms energy: -646.710550 where: bonds (distance) C4'-P energy: -104.205 bonds (distance) P-C4' energy: -116.083 flat angles C4'-P-C4' energy: -136.313 flat angles P-C4'-P energy: -82.754 tors. eta vs tors. theta energy: -207.355 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2243.966826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.966826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.757180 (E_RNA) where: Base-Base interactions energy: -1615.058 where: short stacking energy: -656.471 Base-Backbone interact. energy: -1.391 local terms energy: -632.308593 where: bonds (distance) C4'-P energy: -95.171 bonds (distance) P-C4' energy: -107.273 flat angles C4'-P-C4' energy: -146.260 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -191.991 Dist. restrs. and SS energy: 4.790 (S_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: 232 Temperature: 1.250000 Total energy: -2165.181360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.181360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.413447 (E_RNA) where: Base-Base interactions energy: -1565.492 where: short stacking energy: -651.757 Base-Backbone interact. energy: -1.288 local terms energy: -606.633219 where: bonds (distance) C4'-P energy: -100.642 bonds (distance) P-C4' energy: -94.900 flat angles C4'-P-C4' energy: -127.070 flat angles P-C4'-P energy: -82.601 tors. eta vs tors. theta energy: -201.420 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2085.222458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.222458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.381442 (E_RNA) where: Base-Base interactions energy: -1511.839 where: short stacking energy: -611.213 Base-Backbone interact. energy: -0.742 local terms energy: -580.799646 where: bonds (distance) C4'-P energy: -98.976 bonds (distance) P-C4' energy: -94.813 flat angles C4'-P-C4' energy: -131.728 flat angles P-C4'-P energy: -73.907 tors. eta vs tors. theta energy: -181.375 Dist. restrs. and SS energy: 8.159 (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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1956.020830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.020830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.205878 (E_RNA) where: Base-Base interactions energy: -1441.956 where: short stacking energy: -582.064 Base-Backbone interact. energy: -2.709 local terms energy: -527.540971 where: bonds (distance) C4'-P energy: -87.062 bonds (distance) P-C4' energy: -105.288 flat angles C4'-P-C4' energy: -119.054 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -158.434 Dist. restrs. and SS energy: 16.185 (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: 233 Temperature: 0.900000 Total energy: -2569.269731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.269731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.404521 (E_RNA) where: Base-Base interactions energy: -1852.207 where: short stacking energy: -758.471 Base-Backbone interact. energy: -0.751 local terms energy: -717.446517 where: bonds (distance) C4'-P energy: -130.575 bonds (distance) P-C4' energy: -130.973 flat angles C4'-P-C4' energy: -161.014 flat angles P-C4'-P energy: -94.074 tors. eta vs tors. theta energy: -200.811 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2528.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.388051 (E_RNA) where: Base-Base interactions energy: -1811.768 where: short stacking energy: -724.145 Base-Backbone interact. energy: -2.444 local terms energy: -717.175400 where: bonds (distance) C4'-P energy: -129.083 bonds (distance) P-C4' energy: -128.117 flat angles C4'-P-C4' energy: -148.565 flat angles P-C4'-P energy: -105.002 tors. eta vs tors. theta energy: -206.409 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2463.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.630818 (E_RNA) where: Base-Base interactions energy: -1759.707 where: short stacking energy: -722.255 Base-Backbone interact. energy: -1.055 local terms energy: -706.869421 where: bonds (distance) C4'-P energy: -128.483 bonds (distance) P-C4' energy: -121.840 flat angles C4'-P-C4' energy: -144.943 flat angles P-C4'-P energy: -100.621 tors. eta vs tors. theta energy: -210.982 Dist. restrs. and SS energy: 4.151 (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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2460.581083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.581083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.893869 (E_RNA) where: Base-Base interactions energy: -1768.798 where: short stacking energy: -718.932 Base-Backbone interact. energy: -1.402 local terms energy: -694.693811 where: bonds (distance) C4'-P energy: -136.189 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -145.116 flat angles P-C4'-P energy: -98.120 tors. eta vs tors. theta energy: -205.151 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2382.953427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.308730 (E_RNA) where: Base-Base interactions energy: -1721.287 where: short stacking energy: -696.337 Base-Backbone interact. energy: -3.226 local terms energy: -660.795936 where: bonds (distance) C4'-P energy: -109.006 bonds (distance) P-C4' energy: -101.732 flat angles C4'-P-C4' energy: -146.064 flat angles P-C4'-P energy: -96.614 tors. eta vs tors. theta energy: -207.381 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2335.647755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.647755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.354410 (E_RNA) where: Base-Base interactions energy: -1684.153 where: short stacking energy: -716.542 Base-Backbone interact. energy: -1.307 local terms energy: -651.894085 where: bonds (distance) C4'-P energy: -107.046 bonds (distance) P-C4' energy: -118.153 flat angles C4'-P-C4' energy: -137.584 flat angles P-C4'-P energy: -79.845 tors. eta vs tors. theta energy: -209.266 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2252.872769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.872769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.079844 (E_RNA) where: Base-Base interactions energy: -1632.134 where: short stacking energy: -667.309 Base-Backbone interact. energy: 0.167 local terms energy: -626.112977 where: bonds (distance) C4'-P energy: -116.116 bonds (distance) P-C4' energy: -105.006 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -81.556 tors. eta vs tors. theta energy: -191.797 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2202.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.346381 (E_RNA) where: Base-Base interactions energy: -1605.423 where: short stacking energy: -631.218 Base-Backbone interact. energy: -1.597 local terms energy: -601.325716 where: bonds (distance) C4'-P energy: -111.741 bonds (distance) P-C4' energy: -110.080 flat angles C4'-P-C4' energy: -121.364 flat angles P-C4'-P energy: -74.958 tors. eta vs tors. theta energy: -183.183 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2056.211218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.816448 (E_RNA) where: Base-Base interactions energy: -1513.010 where: short stacking energy: -609.521 Base-Backbone interact. energy: -2.869 local terms energy: -544.937615 where: bonds (distance) C4'-P energy: -92.498 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -118.897 flat angles P-C4'-P energy: -79.349 tors. eta vs tors. theta energy: -173.520 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -2029.999603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.999603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.236095 (E_RNA) where: Base-Base interactions energy: -1466.527 where: short stacking energy: -598.389 Base-Backbone interact. energy: -1.830 local terms energy: -569.879425 where: bonds (distance) C4'-P energy: -102.609 bonds (distance) P-C4' energy: -103.588 flat angles C4'-P-C4' energy: -111.429 flat angles P-C4'-P energy: -92.010 tors. eta vs tors. theta energy: -160.243 Dist. restrs. and SS energy: 8.236 (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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2571.764214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.764214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.084736 (E_RNA) where: Base-Base interactions energy: -1843.822 where: short stacking energy: -768.616 Base-Backbone interact. energy: -0.654 local terms energy: -730.607881 where: bonds (distance) C4'-P energy: -127.552 bonds (distance) P-C4' energy: -135.521 flat angles C4'-P-C4' energy: -161.433 flat angles P-C4'-P energy: -103.941 tors. eta vs tors. theta energy: -202.161 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2486.359985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.359985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.372065 (E_RNA) where: Base-Base interactions energy: -1764.993 where: short stacking energy: -741.428 Base-Backbone interact. energy: -2.005 local terms energy: -724.374673 where: bonds (distance) C4'-P energy: -127.725 bonds (distance) P-C4' energy: -136.163 flat angles C4'-P-C4' energy: -147.940 flat angles P-C4'-P energy: -103.583 tors. eta vs tors. theta energy: -208.964 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2456.460532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.460532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.218542 (E_RNA) where: Base-Base interactions energy: -1773.202 where: short stacking energy: -716.296 Base-Backbone interact. energy: 0.052 local terms energy: -688.069034 where: bonds (distance) C4'-P energy: -118.636 bonds (distance) P-C4' energy: -114.596 flat angles C4'-P-C4' energy: -152.315 flat angles P-C4'-P energy: -92.401 tors. eta vs tors. theta energy: -210.122 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2432.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.333012 (E_RNA) where: Base-Base interactions energy: -1745.028 where: short stacking energy: -730.869 Base-Backbone interact. energy: -3.744 local terms energy: -687.560910 where: bonds (distance) C4'-P energy: -115.646 bonds (distance) P-C4' energy: -122.663 flat angles C4'-P-C4' energy: -151.123 flat angles P-C4'-P energy: -83.633 tors. eta vs tors. theta energy: -214.496 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2383.319726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.583695 (E_RNA) where: Base-Base interactions energy: -1707.887 where: short stacking energy: -722.467 Base-Backbone interact. energy: -2.829 local terms energy: -675.866844 where: bonds (distance) C4'-P energy: -124.245 bonds (distance) P-C4' energy: -107.755 flat angles C4'-P-C4' energy: -145.078 flat angles P-C4'-P energy: -93.016 tors. eta vs tors. theta energy: -205.773 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2353.209084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.209084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.461835 (E_RNA) where: Base-Base interactions energy: -1703.291 where: short stacking energy: -697.249 Base-Backbone interact. energy: 1.089 local terms energy: -655.259373 where: bonds (distance) C4'-P energy: -109.426 bonds (distance) P-C4' energy: -99.979 flat angles C4'-P-C4' energy: -144.007 flat angles P-C4'-P energy: -89.218 tors. eta vs tors. theta energy: -212.629 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2229.041197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.041197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.449205 (E_RNA) where: Base-Base interactions energy: -1611.195 where: short stacking energy: -668.412 Base-Backbone interact. energy: -1.050 local terms energy: -621.204154 where: bonds (distance) C4'-P energy: -113.758 bonds (distance) P-C4' energy: -101.384 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -91.159 tors. eta vs tors. theta energy: -188.714 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2205.602385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.602385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.081209 (E_RNA) where: Base-Base interactions energy: -1592.410 where: short stacking energy: -678.710 Base-Backbone interact. energy: -1.689 local terms energy: -615.982720 where: bonds (distance) C4'-P energy: -110.481 bonds (distance) P-C4' energy: -105.905 flat angles C4'-P-C4' energy: -135.093 flat angles P-C4'-P energy: -71.191 tors. eta vs tors. theta energy: -193.313 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2087.421498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.421498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.573085 (E_RNA) where: Base-Base interactions energy: -1493.116 where: short stacking energy: -616.923 Base-Backbone interact. energy: -2.059 local terms energy: -597.398298 where: bonds (distance) C4'-P energy: -99.122 bonds (distance) P-C4' energy: -104.410 flat angles C4'-P-C4' energy: -133.287 flat angles P-C4'-P energy: -71.671 tors. eta vs tors. theta energy: -188.908 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1995.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.152376 (E_RNA) where: Base-Base interactions energy: -1430.467 where: short stacking energy: -605.825 Base-Backbone interact. energy: -4.221 local terms energy: -570.463561 where: bonds (distance) C4'-P energy: -105.086 bonds (distance) P-C4' energy: -92.242 flat angles C4'-P-C4' energy: -132.808 flat angles P-C4'-P energy: -73.943 tors. eta vs tors. theta energy: -166.385 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2554.991177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.991177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.176454 (E_RNA) where: Base-Base interactions energy: -1834.925 where: short stacking energy: -746.269 Base-Backbone interact. energy: -0.696 local terms energy: -723.555822 where: bonds (distance) C4'-P energy: -133.765 bonds (distance) P-C4' energy: -127.188 flat angles C4'-P-C4' energy: -151.447 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -215.397 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2525.382450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.382450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.447662 (E_RNA) where: Base-Base interactions energy: -1832.873 where: short stacking energy: -753.561 Base-Backbone interact. energy: 0.573 local terms energy: -695.147479 where: bonds (distance) C4'-P energy: -123.235 bonds (distance) P-C4' energy: -125.414 flat angles C4'-P-C4' energy: -132.882 flat angles P-C4'-P energy: -102.186 tors. eta vs tors. theta energy: -211.431 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2476.958504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.958504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.205031 (E_RNA) where: Base-Base interactions energy: -1808.033 where: short stacking energy: -742.987 Base-Backbone interact. energy: 1.119 local terms energy: -673.290560 where: bonds (distance) C4'-P energy: -110.565 bonds (distance) P-C4' energy: -120.042 flat angles C4'-P-C4' energy: -150.730 flat angles P-C4'-P energy: -93.552 tors. eta vs tors. theta energy: -198.401 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2449.593187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.593187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.527722 (E_RNA) where: Base-Base interactions energy: -1744.084 where: short stacking energy: -721.551 Base-Backbone interact. energy: -1.934 local terms energy: -706.509488 where: bonds (distance) C4'-P energy: -126.356 bonds (distance) P-C4' energy: -122.657 flat angles C4'-P-C4' energy: -151.090 flat angles P-C4'-P energy: -93.991 tors. eta vs tors. theta energy: -212.416 Dist. restrs. and SS energy: 2.935 (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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2364.802089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.802089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.558843 (E_RNA) where: Base-Base interactions energy: -1711.455 where: short stacking energy: -703.839 Base-Backbone interact. energy: -0.030 local terms energy: -656.073823 where: bonds (distance) C4'-P energy: -103.928 bonds (distance) P-C4' energy: -114.217 flat angles C4'-P-C4' energy: -136.753 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -213.784 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2319.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.184407 (E_RNA) where: Base-Base interactions energy: -1687.856 where: short stacking energy: -687.000 Base-Backbone interact. energy: -1.297 local terms energy: -634.031667 where: bonds (distance) C4'-P energy: -100.265 bonds (distance) P-C4' energy: -115.415 flat angles C4'-P-C4' energy: -141.945 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -201.632 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2280.894545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.894545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.555162 (E_RNA) where: Base-Base interactions energy: -1641.618 where: short stacking energy: -688.309 Base-Backbone interact. energy: 0.747 local terms energy: -641.684222 where: bonds (distance) C4'-P energy: -104.393 bonds (distance) P-C4' energy: -127.760 flat angles C4'-P-C4' energy: -128.405 flat angles P-C4'-P energy: -84.558 tors. eta vs tors. theta energy: -196.568 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2164.792845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.792845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.014699 (E_RNA) where: Base-Base interactions energy: -1554.806 where: short stacking energy: -638.822 Base-Backbone interact. energy: 2.642 local terms energy: -617.850425 where: bonds (distance) C4'-P energy: -100.543 bonds (distance) P-C4' energy: -105.967 flat angles C4'-P-C4' energy: -134.839 flat angles P-C4'-P energy: -85.556 tors. eta vs tors. theta energy: -190.945 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2091.165968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.900516 (E_RNA) where: Base-Base interactions energy: -1536.179 where: short stacking energy: -643.287 Base-Backbone interact. energy: -0.533 local terms energy: -561.187860 where: bonds (distance) C4'-P energy: -98.887 bonds (distance) P-C4' energy: -80.579 flat angles C4'-P-C4' energy: -128.143 flat angles P-C4'-P energy: -75.746 tors. eta vs tors. theta energy: -177.833 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1995.009113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.009113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.772814 (E_RNA) where: Base-Base interactions energy: -1447.067 where: short stacking energy: -574.854 Base-Backbone interact. energy: 0.185 local terms energy: -558.890488 where: bonds (distance) C4'-P energy: -93.750 bonds (distance) P-C4' energy: -102.071 flat angles C4'-P-C4' energy: -123.550 flat angles P-C4'-P energy: -82.141 tors. eta vs tors. theta energy: -157.378 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2535.942278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.942278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.554648 (E_RNA) where: Base-Base interactions energy: -1818.271 where: short stacking energy: -759.211 Base-Backbone interact. energy: -1.639 local terms energy: -717.644879 where: bonds (distance) C4'-P energy: -127.392 bonds (distance) P-C4' energy: -134.474 flat angles C4'-P-C4' energy: -149.275 flat angles P-C4'-P energy: -95.527 tors. eta vs tors. theta energy: -210.977 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: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2518.449060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.449060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.438103 (E_RNA) where: Base-Base interactions energy: -1815.166 where: short stacking energy: -723.962 Base-Backbone interact. energy: -1.714 local terms energy: -703.558242 where: bonds (distance) C4'-P energy: -119.210 bonds (distance) P-C4' energy: -128.592 flat angles C4'-P-C4' energy: -148.977 flat angles P-C4'-P energy: -90.304 tors. eta vs tors. theta energy: -216.476 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2472.153414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.153414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.990408 (E_RNA) where: Base-Base interactions energy: -1767.111 where: short stacking energy: -733.291 Base-Backbone interact. energy: -2.374 local terms energy: -705.504699 where: bonds (distance) C4'-P energy: -123.628 bonds (distance) P-C4' energy: -116.319 flat angles C4'-P-C4' energy: -150.669 flat angles P-C4'-P energy: -108.912 tors. eta vs tors. theta energy: -205.976 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2407.118421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.118421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.631980 (E_RNA) where: Base-Base interactions energy: -1737.476 where: short stacking energy: -716.626 Base-Backbone interact. energy: -3.281 local terms energy: -669.875439 where: bonds (distance) C4'-P energy: -115.059 bonds (distance) P-C4' energy: -121.729 flat angles C4'-P-C4' energy: -139.756 flat angles P-C4'-P energy: -101.182 tors. eta vs tors. theta energy: -192.149 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2381.788680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.788680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.097512 (E_RNA) where: Base-Base interactions energy: -1717.386 where: short stacking energy: -711.259 Base-Backbone interact. energy: -2.636 local terms energy: -666.075775 where: bonds (distance) C4'-P energy: -124.700 bonds (distance) P-C4' energy: -110.903 flat angles C4'-P-C4' energy: -130.207 flat angles P-C4'-P energy: -93.372 tors. eta vs tors. theta energy: -206.895 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2333.740276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.740276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.520648 (E_RNA) where: Base-Base interactions energy: -1681.345 where: short stacking energy: -702.466 Base-Backbone interact. energy: 5.334 local terms energy: -661.509274 where: bonds (distance) C4'-P energy: -109.229 bonds (distance) P-C4' energy: -127.042 flat angles C4'-P-C4' energy: -130.030 flat angles P-C4'-P energy: -87.978 tors. eta vs tors. theta energy: -207.230 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2244.747303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.747303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.954824 (E_RNA) where: Base-Base interactions energy: -1615.469 where: short stacking energy: -654.327 Base-Backbone interact. energy: -0.726 local terms energy: -634.759533 where: bonds (distance) C4'-P energy: -100.489 bonds (distance) P-C4' energy: -107.847 flat angles C4'-P-C4' energy: -142.733 flat angles P-C4'-P energy: -89.609 tors. eta vs tors. theta energy: -194.081 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2177.820518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.820518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.165868 (E_RNA) where: Base-Base interactions energy: -1577.314 where: short stacking energy: -641.759 Base-Backbone interact. energy: 0.340 local terms energy: -604.191510 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -120.426 flat angles C4'-P-C4' energy: -130.609 flat angles P-C4'-P energy: -78.371 tors. eta vs tors. theta energy: -180.606 Dist. restrs. and SS energy: 3.345 (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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2084.948143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.948143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.243522 (E_RNA) where: Base-Base interactions energy: -1510.504 where: short stacking energy: -632.019 Base-Backbone interact. energy: 4.663 local terms energy: -583.402190 where: bonds (distance) C4'-P energy: -85.136 bonds (distance) P-C4' energy: -107.356 flat angles C4'-P-C4' energy: -129.481 flat angles P-C4'-P energy: -72.700 tors. eta vs tors. theta energy: -188.729 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1978.795360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.795360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.399570 (E_RNA) where: Base-Base interactions energy: -1440.817 where: short stacking energy: -590.021 Base-Backbone interact. energy: -1.407 local terms energy: -541.175757 where: bonds (distance) C4'-P energy: -98.185 bonds (distance) P-C4' energy: -86.971 flat angles C4'-P-C4' energy: -124.347 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -158.635 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2547.751369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.751369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.955642 (E_RNA) where: Base-Base interactions energy: -1816.187 where: short stacking energy: -765.075 Base-Backbone interact. energy: -2.740 local terms energy: -731.028803 where: bonds (distance) C4'-P energy: -119.250 bonds (distance) P-C4' energy: -134.635 flat angles C4'-P-C4' energy: -149.305 flat angles P-C4'-P energy: -107.757 tors. eta vs tors. theta energy: -220.082 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2520.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.740282 (E_RNA) where: Base-Base interactions energy: -1827.791 where: short stacking energy: -736.906 Base-Backbone interact. energy: 1.042 local terms energy: -696.991441 where: bonds (distance) C4'-P energy: -114.958 bonds (distance) P-C4' energy: -127.841 flat angles C4'-P-C4' energy: -146.720 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -220.775 Dist. restrs. and SS energy: 2.848 (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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2483.272840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.272840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.164055 (E_RNA) where: Base-Base interactions energy: -1776.076 where: short stacking energy: -742.888 Base-Backbone interact. energy: -2.399 local terms energy: -708.689486 where: bonds (distance) C4'-P energy: -128.695 bonds (distance) P-C4' energy: -125.624 flat angles C4'-P-C4' energy: -137.350 flat angles P-C4'-P energy: -102.862 tors. eta vs tors. theta energy: -214.158 Dist. restrs. and SS energy: 3.891 (S_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: 237 Temperature: 1.050000 Total energy: -2416.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.385329 (E_RNA) where: Base-Base interactions energy: -1734.512 where: short stacking energy: -720.912 Base-Backbone interact. energy: 1.037 local terms energy: -686.910819 where: bonds (distance) C4'-P energy: -107.428 bonds (distance) P-C4' energy: -138.811 flat angles C4'-P-C4' energy: -142.721 flat angles P-C4'-P energy: -92.189 tors. eta vs tors. theta energy: -205.762 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2370.529506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.529506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.850388 (E_RNA) where: Base-Base interactions energy: -1689.214 where: short stacking energy: -683.694 Base-Backbone interact. energy: -0.504 local terms energy: -686.131827 where: bonds (distance) C4'-P energy: -115.335 bonds (distance) P-C4' energy: -119.142 flat angles C4'-P-C4' energy: -147.119 flat angles P-C4'-P energy: -97.359 tors. eta vs tors. theta energy: -207.178 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2317.282848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.282848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.619375 (E_RNA) where: Base-Base interactions energy: -1672.025 where: short stacking energy: -702.290 Base-Backbone interact. energy: -1.238 local terms energy: -650.356208 where: bonds (distance) C4'-P energy: -133.729 bonds (distance) P-C4' energy: -111.665 flat angles C4'-P-C4' energy: -125.620 flat angles P-C4'-P energy: -73.497 tors. eta vs tors. theta energy: -205.845 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2284.017298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.017298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.617368 (E_RNA) where: Base-Base interactions energy: -1658.518 where: short stacking energy: -684.583 Base-Backbone interact. energy: -1.104 local terms energy: -627.995707 where: bonds (distance) C4'-P energy: -108.769 bonds (distance) P-C4' energy: -110.488 flat angles C4'-P-C4' energy: -128.582 flat angles P-C4'-P energy: -86.586 tors. eta vs tors. theta energy: -193.570 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2195.173367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.173367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.418904 (E_RNA) where: Base-Base interactions energy: -1551.509 where: short stacking energy: -626.538 Base-Backbone interact. energy: 0.394 local terms energy: -649.304654 where: bonds (distance) C4'-P energy: -112.910 bonds (distance) P-C4' energy: -123.642 flat angles C4'-P-C4' energy: -135.446 flat angles P-C4'-P energy: -86.930 tors. eta vs tors. theta energy: -190.377 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2086.224398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.224398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.383323 (E_RNA) where: Base-Base interactions energy: -1524.683 where: short stacking energy: -608.359 Base-Backbone interact. energy: -2.971 local terms energy: -562.728935 where: bonds (distance) C4'-P energy: -110.693 bonds (distance) P-C4' energy: -88.078 flat angles C4'-P-C4' energy: -125.497 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -163.599 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -2035.949978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.949978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.646825 (E_RNA) where: Base-Base interactions energy: -1451.540 where: short stacking energy: -606.836 Base-Backbone interact. energy: 1.761 local terms energy: -594.867830 where: bonds (distance) C4'-P energy: -93.721 bonds (distance) P-C4' energy: -107.065 flat angles C4'-P-C4' energy: -127.602 flat angles P-C4'-P energy: -93.863 tors. eta vs tors. theta energy: -172.617 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2551.221680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.221680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.486576 (E_RNA) where: Base-Base interactions energy: -1824.654 where: short stacking energy: -756.835 Base-Backbone interact. energy: -4.676 local terms energy: -725.156764 where: bonds (distance) C4'-P energy: -135.206 bonds (distance) P-C4' energy: -122.756 flat angles C4'-P-C4' energy: -153.227 flat angles P-C4'-P energy: -102.510 tors. eta vs tors. theta energy: -211.459 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2503.986864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.986864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.036258 (E_RNA) where: Base-Base interactions energy: -1782.401 where: short stacking energy: -740.245 Base-Backbone interact. energy: -0.507 local terms energy: -723.128061 where: bonds (distance) C4'-P energy: -121.663 bonds (distance) P-C4' energy: -121.883 flat angles C4'-P-C4' energy: -155.735 flat angles P-C4'-P energy: -104.513 tors. eta vs tors. theta energy: -219.333 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2472.365170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.365170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.302302 (E_RNA) where: Base-Base interactions energy: -1764.780 where: short stacking energy: -729.852 Base-Backbone interact. energy: -2.645 local terms energy: -706.876519 where: bonds (distance) C4'-P energy: -132.536 bonds (distance) P-C4' energy: -123.446 flat angles C4'-P-C4' energy: -142.277 flat angles P-C4'-P energy: -99.266 tors. eta vs tors. theta energy: -209.352 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2431.461643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.461643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.184768 (E_RNA) where: Base-Base interactions energy: -1759.325 where: short stacking energy: -715.862 Base-Backbone interact. energy: -4.102 local terms energy: -671.757840 where: bonds (distance) C4'-P energy: -122.810 bonds (distance) P-C4' energy: -113.341 flat angles C4'-P-C4' energy: -134.154 flat angles P-C4'-P energy: -98.859 tors. eta vs tors. theta energy: -202.594 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: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2345.935004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.023773 (E_RNA) where: Base-Base interactions energy: -1683.661 where: short stacking energy: -688.127 Base-Backbone interact. energy: -0.887 local terms energy: -664.475840 where: bonds (distance) C4'-P energy: -112.044 bonds (distance) P-C4' energy: -126.731 flat angles C4'-P-C4' energy: -136.520 flat angles P-C4'-P energy: -91.490 tors. eta vs tors. theta energy: -197.691 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2305.071448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.071448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.970107 (E_RNA) where: Base-Base interactions energy: -1650.639 where: short stacking energy: -678.899 Base-Backbone interact. energy: 0.258 local terms energy: -658.589443 where: bonds (distance) C4'-P energy: -116.345 bonds (distance) P-C4' energy: -110.839 flat angles C4'-P-C4' energy: -142.134 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -195.917 Dist. restrs. and SS energy: 3.899 (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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2198.054669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.054669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.026469 (E_RNA) where: Base-Base interactions energy: -1578.004 where: short stacking energy: -641.172 Base-Backbone interact. energy: -0.172 local terms energy: -624.850383 where: bonds (distance) C4'-P energy: -102.966 bonds (distance) P-C4' energy: -102.540 flat angles C4'-P-C4' energy: -136.712 flat angles P-C4'-P energy: -87.179 tors. eta vs tors. theta energy: -195.454 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: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2229.530977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.530977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.314315 (E_RNA) where: Base-Base interactions energy: -1594.154 where: short stacking energy: -674.562 Base-Backbone interact. energy: -0.422 local terms energy: -638.738681 where: bonds (distance) C4'-P energy: -97.505 bonds (distance) P-C4' energy: -114.311 flat angles C4'-P-C4' energy: -135.569 flat angles P-C4'-P energy: -93.829 tors. eta vs tors. theta energy: -197.525 Dist. restrs. and SS energy: 3.783 (S_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: 238 Temperature: 1.300000 Total energy: -2083.732689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.732689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.074219 (E_RNA) where: Base-Base interactions energy: -1513.376 where: short stacking energy: -594.723 Base-Backbone interact. energy: -2.873 local terms energy: -571.825183 where: bonds (distance) C4'-P energy: -97.783 bonds (distance) P-C4' energy: -102.644 flat angles C4'-P-C4' energy: -122.566 flat angles P-C4'-P energy: -73.652 tors. eta vs tors. theta energy: -175.180 Dist. restrs. and SS energy: 4.342 (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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -2052.993199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.993199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.133433 (E_RNA) where: Base-Base interactions energy: -1476.355 where: short stacking energy: -622.142 Base-Backbone interact. energy: -0.452 local terms energy: -582.327300 where: bonds (distance) C4'-P energy: -114.551 bonds (distance) P-C4' energy: -97.647 flat angles C4'-P-C4' energy: -116.483 flat angles P-C4'-P energy: -79.926 tors. eta vs tors. theta energy: -173.720 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2539.000646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.000646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.451582 (E_RNA) where: Base-Base interactions energy: -1807.858 where: short stacking energy: -740.755 Base-Backbone interact. energy: -2.717 local terms energy: -729.875945 where: bonds (distance) C4'-P energy: -141.257 bonds (distance) P-C4' energy: -129.146 flat angles C4'-P-C4' energy: -155.442 flat angles P-C4'-P energy: -97.274 tors. eta vs tors. theta energy: -206.757 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2502.201665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.201665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.345285 (E_RNA) where: Base-Base interactions energy: -1791.633 where: short stacking energy: -739.775 Base-Backbone interact. energy: -3.662 local terms energy: -709.050534 where: bonds (distance) C4'-P energy: -116.027 bonds (distance) P-C4' energy: -131.411 flat angles C4'-P-C4' energy: -149.535 flat angles P-C4'-P energy: -97.100 tors. eta vs tors. theta energy: -214.977 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2479.565065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.565065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.849025 (E_RNA) where: Base-Base interactions energy: -1772.973 where: short stacking energy: -726.023 Base-Backbone interact. energy: -2.305 local terms energy: -706.570390 where: bonds (distance) C4'-P energy: -126.417 bonds (distance) P-C4' energy: -116.429 flat angles C4'-P-C4' energy: -150.704 flat angles P-C4'-P energy: -115.126 tors. eta vs tors. theta energy: -197.895 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2419.148604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.148604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.055111 (E_RNA) where: Base-Base interactions energy: -1734.088 where: short stacking energy: -720.224 Base-Backbone interact. energy: -2.522 local terms energy: -685.445211 where: bonds (distance) C4'-P energy: -117.998 bonds (distance) P-C4' energy: -121.277 flat angles C4'-P-C4' energy: -144.826 flat angles P-C4'-P energy: -90.628 tors. eta vs tors. theta energy: -210.716 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2369.999889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.421279 (E_RNA) where: Base-Base interactions energy: -1720.052 where: short stacking energy: -725.750 Base-Backbone interact. energy: -2.491 local terms energy: -649.877749 where: bonds (distance) C4'-P energy: -110.919 bonds (distance) P-C4' energy: -105.095 flat angles C4'-P-C4' energy: -139.752 flat angles P-C4'-P energy: -87.064 tors. eta vs tors. theta energy: -207.048 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2286.315437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.315437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.976498 (E_RNA) where: Base-Base interactions energy: -1646.832 where: short stacking energy: -675.441 Base-Backbone interact. energy: 1.569 local terms energy: -645.713010 where: bonds (distance) C4'-P energy: -102.210 bonds (distance) P-C4' energy: -100.115 flat angles C4'-P-C4' energy: -142.854 flat angles P-C4'-P energy: -94.275 tors. eta vs tors. theta energy: -206.259 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2216.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.159568 (E_RNA) where: Base-Base interactions energy: -1600.516 where: short stacking energy: -640.597 Base-Backbone interact. energy: -2.775 local terms energy: -617.868955 where: bonds (distance) C4'-P energy: -90.798 bonds (distance) P-C4' energy: -108.188 flat angles C4'-P-C4' energy: -142.937 flat angles P-C4'-P energy: -86.562 tors. eta vs tors. theta energy: -189.384 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2179.029118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.029118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.783355 (E_RNA) where: Base-Base interactions energy: -1572.435 where: short stacking energy: -644.888 Base-Backbone interact. energy: -0.112 local terms energy: -611.235849 where: bonds (distance) C4'-P energy: -96.926 bonds (distance) P-C4' energy: -117.981 flat angles C4'-P-C4' energy: -141.216 flat angles P-C4'-P energy: -63.994 tors. eta vs tors. theta energy: -191.119 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2122.648930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.648930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.122118 (E_RNA) where: Base-Base interactions energy: -1534.234 where: short stacking energy: -608.086 Base-Backbone interact. energy: -0.218 local terms energy: -594.669712 where: bonds (distance) C4'-P energy: -103.772 bonds (distance) P-C4' energy: -104.510 flat angles C4'-P-C4' energy: -130.616 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -186.867 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -2052.251185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.251185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.521933 (E_RNA) where: Base-Base interactions energy: -1515.163 where: short stacking energy: -610.216 Base-Backbone interact. energy: -0.060 local terms energy: -541.299362 where: bonds (distance) C4'-P energy: -93.867 bonds (distance) P-C4' energy: -96.217 flat angles C4'-P-C4' energy: -118.742 flat angles P-C4'-P energy: -58.557 tors. eta vs tors. theta energy: -173.917 Dist. restrs. and SS energy: 4.271 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2551.251503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.251503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.584990 (E_RNA) where: Base-Base interactions energy: -1830.563 where: short stacking energy: -743.544 Base-Backbone interact. energy: -3.325 local terms energy: -718.697406 where: bonds (distance) C4'-P energy: -117.728 bonds (distance) P-C4' energy: -122.065 flat angles C4'-P-C4' energy: -159.026 flat angles P-C4'-P energy: -107.475 tors. eta vs tors. theta energy: -212.403 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2524.564664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.564664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.000685 (E_RNA) where: Base-Base interactions energy: -1798.945 where: short stacking energy: -742.572 Base-Backbone interact. energy: -1.716 local terms energy: -727.339569 where: bonds (distance) C4'-P energy: -130.681 bonds (distance) P-C4' energy: -133.266 flat angles C4'-P-C4' energy: -151.149 flat angles P-C4'-P energy: -105.040 tors. eta vs tors. theta energy: -207.203 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2466.480913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.480913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.309284 (E_RNA) where: Base-Base interactions energy: -1764.899 where: short stacking energy: -728.796 Base-Backbone interact. energy: -2.103 local terms energy: -701.306645 where: bonds (distance) C4'-P energy: -116.136 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -147.750 flat angles P-C4'-P energy: -94.220 tors. eta vs tors. theta energy: -214.440 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2433.167836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.167836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.664358 (E_RNA) where: Base-Base interactions energy: -1747.310 where: short stacking energy: -744.036 Base-Backbone interact. energy: -0.847 local terms energy: -687.508070 where: bonds (distance) C4'-P energy: -100.577 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -150.152 flat angles P-C4'-P energy: -90.634 tors. eta vs tors. theta energy: -216.675 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2356.413530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.413530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.920264 (E_RNA) where: Base-Base interactions energy: -1669.674 where: short stacking energy: -703.411 Base-Backbone interact. energy: -1.587 local terms energy: -687.659885 where: bonds (distance) C4'-P energy: -113.614 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -148.258 flat angles P-C4'-P energy: -93.498 tors. eta vs tors. theta energy: -204.326 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2278.154025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.154025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.614450 (E_RNA) where: Base-Base interactions energy: -1647.213 where: short stacking energy: -667.084 Base-Backbone interact. energy: -2.905 local terms energy: -631.496895 where: bonds (distance) C4'-P energy: -97.412 bonds (distance) P-C4' energy: -115.871 flat angles C4'-P-C4' energy: -125.872 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -200.484 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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2260.574481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.574481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.018931 (E_RNA) where: Base-Base interactions energy: -1612.242 where: short stacking energy: -656.595 Base-Backbone interact. energy: -2.187 local terms energy: -649.589547 where: bonds (distance) C4'-P energy: -104.939 bonds (distance) P-C4' energy: -120.816 flat angles C4'-P-C4' energy: -138.009 flat angles P-C4'-P energy: -88.045 tors. eta vs tors. theta energy: -197.781 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2143.818967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.818967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.009002 (E_RNA) where: Base-Base interactions energy: -1551.663 where: short stacking energy: -607.892 Base-Backbone interact. energy: -2.140 local terms energy: -594.206430 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -93.141 flat angles C4'-P-C4' energy: -136.275 flat angles P-C4'-P energy: -88.447 tors. eta vs tors. theta energy: -177.764 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2104.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.676185 (E_RNA) where: Base-Base interactions energy: -1520.390 where: short stacking energy: -610.944 Base-Backbone interact. energy: 1.427 local terms energy: -589.713678 where: bonds (distance) C4'-P energy: -92.953 bonds (distance) P-C4' energy: -115.938 flat angles C4'-P-C4' energy: -136.772 flat angles P-C4'-P energy: -67.394 tors. eta vs tors. theta energy: -176.657 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -2032.122486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.122486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.378194 (E_RNA) where: Base-Base interactions energy: -1462.048 where: short stacking energy: -573.617 Base-Backbone interact. energy: 1.838 local terms energy: -577.168608 where: bonds (distance) C4'-P energy: -96.494 bonds (distance) P-C4' energy: -111.109 flat angles C4'-P-C4' energy: -133.261 flat angles P-C4'-P energy: -67.963 tors. eta vs tors. theta energy: -168.341 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2561.969914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.969914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.506724 (E_RNA) where: Base-Base interactions energy: -1822.916 where: short stacking energy: -744.602 Base-Backbone interact. energy: -1.269 local terms energy: -744.320948 where: bonds (distance) C4'-P energy: -129.191 bonds (distance) P-C4' energy: -134.845 flat angles C4'-P-C4' energy: -157.865 flat angles P-C4'-P energy: -105.000 tors. eta vs tors. theta energy: -217.419 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: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2556.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.631733 (E_RNA) where: Base-Base interactions energy: -1817.138 where: short stacking energy: -767.647 Base-Backbone interact. energy: -3.284 local terms energy: -738.209681 where: bonds (distance) C4'-P energy: -129.293 bonds (distance) P-C4' energy: -136.834 flat angles C4'-P-C4' energy: -149.028 flat angles P-C4'-P energy: -98.472 tors. eta vs tors. theta energy: -224.582 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2498.054370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.054370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.657986 (E_RNA) where: Base-Base interactions energy: -1780.362 where: short stacking energy: -736.357 Base-Backbone interact. energy: -2.441 local terms energy: -717.855563 where: bonds (distance) C4'-P energy: -130.907 bonds (distance) P-C4' energy: -118.663 flat angles C4'-P-C4' energy: -147.582 flat angles P-C4'-P energy: -107.160 tors. eta vs tors. theta energy: -213.544 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2429.021605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.021605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.315035 (E_RNA) where: Base-Base interactions energy: -1744.755 where: short stacking energy: -704.612 Base-Backbone interact. energy: -0.562 local terms energy: -686.998448 where: bonds (distance) C4'-P energy: -116.976 bonds (distance) P-C4' energy: -114.411 flat angles C4'-P-C4' energy: -145.800 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -212.840 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: 241 Temperature: 1.100000 Total energy: -2350.979980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.979980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.007759 (E_RNA) where: Base-Base interactions energy: -1690.703 where: short stacking energy: -674.285 Base-Backbone interact. energy: 0.000 local terms energy: -662.305475 where: bonds (distance) C4'-P energy: -126.930 bonds (distance) P-C4' energy: -119.480 flat angles C4'-P-C4' energy: -129.625 flat angles P-C4'-P energy: -90.116 tors. eta vs tors. theta energy: -196.154 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2314.040940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.040940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.523370 (E_RNA) where: Base-Base interactions energy: -1674.995 where: short stacking energy: -706.223 Base-Backbone interact. energy: -3.757 local terms energy: -641.771125 where: bonds (distance) C4'-P energy: -112.826 bonds (distance) P-C4' energy: -106.931 flat angles C4'-P-C4' energy: -133.785 flat angles P-C4'-P energy: -86.809 tors. eta vs tors. theta energy: -201.419 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2309.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.606595 (E_RNA) where: Base-Base interactions energy: -1683.046 where: short stacking energy: -694.922 Base-Backbone interact. energy: -1.297 local terms energy: -631.263416 where: bonds (distance) C4'-P energy: -109.341 bonds (distance) P-C4' energy: -98.707 flat angles C4'-P-C4' energy: -137.761 flat angles P-C4'-P energy: -89.044 tors. eta vs tors. theta energy: -196.411 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2183.138833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.138833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.769504 (E_RNA) where: Base-Base interactions energy: -1601.021 where: short stacking energy: -657.864 Base-Backbone interact. energy: 5.727 local terms energy: -591.475580 where: bonds (distance) C4'-P energy: -87.274 bonds (distance) P-C4' energy: -100.718 flat angles C4'-P-C4' energy: -139.530 flat angles P-C4'-P energy: -83.916 tors. eta vs tors. theta energy: -180.038 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2124.244704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.244704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.333674 (E_RNA) where: Base-Base interactions energy: -1540.043 where: short stacking energy: -636.432 Base-Backbone interact. energy: 1.171 local terms energy: -590.462118 where: bonds (distance) C4'-P energy: -101.494 bonds (distance) P-C4' energy: -103.529 flat angles C4'-P-C4' energy: -127.713 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -188.645 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1999.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.800616 (E_RNA) where: Base-Base interactions energy: -1467.783 where: short stacking energy: -589.344 Base-Backbone interact. energy: 1.812 local terms energy: -540.828751 where: bonds (distance) C4'-P energy: -84.569 bonds (distance) P-C4' energy: -110.492 flat angles C4'-P-C4' energy: -118.727 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -162.835 Dist. restrs. and SS energy: 7.149 (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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2564.928461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.928461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.964956 (E_RNA) where: Base-Base interactions energy: -1840.010 where: short stacking energy: -761.565 Base-Backbone interact. energy: -2.120 local terms energy: -724.834683 where: bonds (distance) C4'-P energy: -121.496 bonds (distance) P-C4' energy: -118.906 flat angles C4'-P-C4' energy: -158.921 flat angles P-C4'-P energy: -113.199 tors. eta vs tors. theta energy: -212.312 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2511.068424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.068424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.683631 (E_RNA) where: Base-Base interactions energy: -1798.585 where: short stacking energy: -748.276 Base-Backbone interact. energy: -2.651 local terms energy: -713.447655 where: bonds (distance) C4'-P energy: -127.991 bonds (distance) P-C4' energy: -118.572 flat angles C4'-P-C4' energy: -147.155 flat angles P-C4'-P energy: -106.618 tors. eta vs tors. theta energy: -213.111 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2480.214093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.214093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.170997 (E_RNA) where: Base-Base interactions energy: -1793.344 where: short stacking energy: -720.524 Base-Backbone interact. energy: -2.599 local terms energy: -686.227221 where: bonds (distance) C4'-P energy: -108.629 bonds (distance) P-C4' energy: -111.903 flat angles C4'-P-C4' energy: -150.937 flat angles P-C4'-P energy: -97.697 tors. eta vs tors. theta energy: -217.061 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2449.010860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.010860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.449105 (E_RNA) where: Base-Base interactions energy: -1772.342 where: short stacking energy: -737.256 Base-Backbone interact. energy: -2.345 local terms energy: -676.762212 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -128.125 flat angles C4'-P-C4' energy: -133.339 flat angles P-C4'-P energy: -93.185 tors. eta vs tors. theta energy: -204.020 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2336.493942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.493942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.227026 (E_RNA) where: Base-Base interactions energy: -1692.860 where: short stacking energy: -678.332 Base-Backbone interact. energy: 0.580 local terms energy: -648.947834 where: bonds (distance) C4'-P energy: -107.648 bonds (distance) P-C4' energy: -98.484 flat angles C4'-P-C4' energy: -141.313 flat angles P-C4'-P energy: -99.416 tors. eta vs tors. theta energy: -202.086 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2339.265742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.265742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.572714 (E_RNA) where: Base-Base interactions energy: -1682.696 where: short stacking energy: -705.694 Base-Backbone interact. energy: -2.405 local terms energy: -659.471341 where: bonds (distance) C4'-P energy: -119.138 bonds (distance) P-C4' energy: -114.039 flat angles C4'-P-C4' energy: -132.113 flat angles P-C4'-P energy: -82.036 tors. eta vs tors. theta energy: -212.144 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2301.747931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.747931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.050772 (E_RNA) where: Base-Base interactions energy: -1673.469 where: short stacking energy: -684.546 Base-Backbone interact. energy: -0.050 local terms energy: -633.531176 where: bonds (distance) C4'-P energy: -81.135 bonds (distance) P-C4' energy: -118.122 flat angles C4'-P-C4' energy: -147.310 flat angles P-C4'-P energy: -80.992 tors. eta vs tors. theta energy: -205.973 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2124.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.504859 (E_RNA) where: Base-Base interactions energy: -1557.136 where: short stacking energy: -610.907 Base-Backbone interact. energy: 3.073 local terms energy: -574.442140 where: bonds (distance) C4'-P energy: -101.612 bonds (distance) P-C4' energy: -95.773 flat angles C4'-P-C4' energy: -120.114 flat angles P-C4'-P energy: -88.140 tors. eta vs tors. theta energy: -168.803 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2085.689308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.689308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.827009 (E_RNA) where: Base-Base interactions energy: -1516.211 where: short stacking energy: -593.620 Base-Backbone interact. energy: -1.902 local terms energy: -573.714709 where: bonds (distance) C4'-P energy: -116.049 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -118.960 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -176.642 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -2033.458429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.458429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.490490 (E_RNA) where: Base-Base interactions energy: -1467.895 where: short stacking energy: -608.615 Base-Backbone interact. energy: -4.136 local terms energy: -570.459941 where: bonds (distance) C4'-P energy: -87.823 bonds (distance) P-C4' energy: -105.192 flat angles C4'-P-C4' energy: -129.561 flat angles P-C4'-P energy: -75.393 tors. eta vs tors. theta energy: -172.491 Dist. restrs. and SS energy: 9.032 (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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2584.804370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.804370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.260986 (E_RNA) where: Base-Base interactions energy: -1871.136 where: short stacking energy: -758.827 Base-Backbone interact. energy: -1.962 local terms energy: -713.162913 where: bonds (distance) C4'-P energy: -125.879 bonds (distance) P-C4' energy: -125.981 flat angles C4'-P-C4' energy: -146.987 flat angles P-C4'-P energy: -105.279 tors. eta vs tors. theta energy: -209.037 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2504.913300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.913300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.519351 (E_RNA) where: Base-Base interactions energy: -1786.560 where: short stacking energy: -716.704 Base-Backbone interact. energy: -4.775 local terms energy: -717.184507 where: bonds (distance) C4'-P energy: -125.720 bonds (distance) P-C4' energy: -127.324 flat angles C4'-P-C4' energy: -153.718 flat angles P-C4'-P energy: -99.002 tors. eta vs tors. theta energy: -211.421 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2447.140456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.140456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.993130 (E_RNA) where: Base-Base interactions energy: -1779.839 where: short stacking energy: -722.011 Base-Backbone interact. energy: -2.746 local terms energy: -669.408237 where: bonds (distance) C4'-P energy: -111.088 bonds (distance) P-C4' energy: -114.335 flat angles C4'-P-C4' energy: -142.971 flat angles P-C4'-P energy: -89.728 tors. eta vs tors. theta energy: -211.285 Dist. restrs. and SS energy: 4.853 (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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2449.590497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.590497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.486255 (E_RNA) where: Base-Base interactions energy: -1752.519 where: short stacking energy: -726.654 Base-Backbone interact. energy: -1.925 local terms energy: -697.042294 where: bonds (distance) C4'-P energy: -121.734 bonds (distance) P-C4' energy: -113.248 flat angles C4'-P-C4' energy: -138.362 flat angles P-C4'-P energy: -109.859 tors. eta vs tors. theta energy: -213.838 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2389.111799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.111799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.860725 (E_RNA) where: Base-Base interactions energy: -1711.988 where: short stacking energy: -731.341 Base-Backbone interact. energy: -2.145 local terms energy: -678.727468 where: bonds (distance) C4'-P energy: -118.558 bonds (distance) P-C4' energy: -117.832 flat angles C4'-P-C4' energy: -141.967 flat angles P-C4'-P energy: -96.760 tors. eta vs tors. theta energy: -203.610 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2321.004064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.004064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.069972 (E_RNA) where: Base-Base interactions energy: -1677.831 where: short stacking energy: -695.506 Base-Backbone interact. energy: 2.424 local terms energy: -650.663017 where: bonds (distance) C4'-P energy: -114.721 bonds (distance) P-C4' energy: -111.291 flat angles C4'-P-C4' energy: -134.623 flat angles P-C4'-P energy: -91.992 tors. eta vs tors. theta energy: -198.037 Dist. restrs. and SS energy: 5.066 (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: 243 Temperature: 1.200000 Total energy: -2254.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.211826 (E_RNA) where: Base-Base interactions energy: -1649.663 where: short stacking energy: -674.794 Base-Backbone interact. energy: 0.114 local terms energy: -610.662912 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -99.558 flat angles C4'-P-C4' energy: -119.081 flat angles P-C4'-P energy: -84.128 tors. eta vs tors. theta energy: -199.361 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2142.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.122328 (E_RNA) where: Base-Base interactions energy: -1549.733 where: short stacking energy: -627.069 Base-Backbone interact. energy: -1.704 local terms energy: -593.685948 where: bonds (distance) C4'-P energy: -111.006 bonds (distance) P-C4' energy: -89.748 flat angles C4'-P-C4' energy: -130.827 flat angles P-C4'-P energy: -90.265 tors. eta vs tors. theta energy: -171.840 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2066.082758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.082758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.227522 (E_RNA) where: Base-Base interactions energy: -1479.271 where: short stacking energy: -600.460 Base-Backbone interact. energy: -2.352 local terms energy: -589.604505 where: bonds (distance) C4'-P energy: -104.300 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -133.116 flat angles P-C4'-P energy: -91.750 tors. eta vs tors. theta energy: -176.408 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -2052.162694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.162694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.068182 (E_RNA) where: Base-Base interactions energy: -1526.724 where: short stacking energy: -619.885 Base-Backbone interact. energy: 0.783 local terms energy: -534.127067 where: bonds (distance) C4'-P energy: -97.571 bonds (distance) P-C4' energy: -98.177 flat angles C4'-P-C4' energy: -116.606 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -172.556 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2569.987541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.987541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.372231 (E_RNA) where: Base-Base interactions energy: -1847.332 where: short stacking energy: -734.809 Base-Backbone interact. energy: -1.786 local terms energy: -722.254366 where: bonds (distance) C4'-P energy: -131.491 bonds (distance) P-C4' energy: -129.456 flat angles C4'-P-C4' energy: -151.237 flat angles P-C4'-P energy: -99.350 tors. eta vs tors. theta energy: -210.720 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2529.309798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.309798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.331726 (E_RNA) where: Base-Base interactions energy: -1812.421 where: short stacking energy: -735.239 Base-Backbone interact. energy: -1.804 local terms energy: -718.106442 where: bonds (distance) C4'-P energy: -127.566 bonds (distance) P-C4' energy: -130.377 flat angles C4'-P-C4' energy: -148.053 flat angles P-C4'-P energy: -95.956 tors. eta vs tors. theta energy: -216.155 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2500.674229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.674229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.414469 (E_RNA) where: Base-Base interactions energy: -1785.387 where: short stacking energy: -731.619 Base-Backbone interact. energy: -2.708 local terms energy: -716.319683 where: bonds (distance) C4'-P energy: -132.024 bonds (distance) P-C4' energy: -103.647 flat angles C4'-P-C4' energy: -157.931 flat angles P-C4'-P energy: -105.820 tors. eta vs tors. theta energy: -216.897 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2430.938549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.938549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.016106 (E_RNA) where: Base-Base interactions energy: -1741.134 where: short stacking energy: -706.730 Base-Backbone interact. energy: -2.673 local terms energy: -694.209034 where: bonds (distance) C4'-P energy: -109.055 bonds (distance) P-C4' energy: -128.707 flat angles C4'-P-C4' energy: -145.185 flat angles P-C4'-P energy: -97.657 tors. eta vs tors. theta energy: -213.606 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: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2385.035400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.035400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.591177 (E_RNA) where: Base-Base interactions energy: -1695.547 where: short stacking energy: -714.753 Base-Backbone interact. energy: -3.002 local terms energy: -689.041792 where: bonds (distance) C4'-P energy: -120.024 bonds (distance) P-C4' energy: -123.651 flat angles C4'-P-C4' energy: -147.350 flat angles P-C4'-P energy: -92.428 tors. eta vs tors. theta energy: -205.589 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2305.904421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.904421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.314117 (E_RNA) where: Base-Base interactions energy: -1690.937 where: short stacking energy: -679.022 Base-Backbone interact. energy: 1.638 local terms energy: -620.015298 where: bonds (distance) C4'-P energy: -101.720 bonds (distance) P-C4' energy: -107.252 flat angles C4'-P-C4' energy: -133.165 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -201.745 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2235.488184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.488184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.551586 (E_RNA) where: Base-Base interactions energy: -1618.895 where: short stacking energy: -672.127 Base-Backbone interact. energy: -2.374 local terms energy: -620.282101 where: bonds (distance) C4'-P energy: -113.906 bonds (distance) P-C4' energy: -85.548 flat angles C4'-P-C4' energy: -131.494 flat angles P-C4'-P energy: -96.368 tors. eta vs tors. theta energy: -192.967 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2129.114340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.114340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.783009 (E_RNA) where: Base-Base interactions energy: -1527.955 where: short stacking energy: -624.504 Base-Backbone interact. energy: -1.311 local terms energy: -603.517306 where: bonds (distance) C4'-P energy: -105.007 bonds (distance) P-C4' energy: -103.465 flat angles C4'-P-C4' energy: -127.641 flat angles P-C4'-P energy: -89.743 tors. eta vs tors. theta energy: -177.661 Dist. restrs. and SS energy: 3.669 (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: 244 Temperature: 1.300000 Total energy: -2073.437415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.437415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.071533 (E_RNA) where: Base-Base interactions energy: -1510.148 where: short stacking energy: -610.031 Base-Backbone interact. energy: 3.733 local terms energy: -573.656507 where: bonds (distance) C4'-P energy: -106.384 bonds (distance) P-C4' energy: -95.436 flat angles C4'-P-C4' energy: -117.885 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -177.094 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -2036.642693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.642693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.425582 (E_RNA) where: Base-Base interactions energy: -1468.515 where: short stacking energy: -590.548 Base-Backbone interact. energy: -0.242 local terms energy: -572.668523 where: bonds (distance) C4'-P energy: -106.954 bonds (distance) P-C4' energy: -95.478 flat angles C4'-P-C4' energy: -127.580 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -172.201 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2546.405004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.405004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.808498 (E_RNA) where: Base-Base interactions energy: -1813.261 where: short stacking energy: -763.821 Base-Backbone interact. energy: -0.838 local terms energy: -734.709862 where: bonds (distance) C4'-P energy: -137.340 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -153.322 flat angles P-C4'-P energy: -90.566 tors. eta vs tors. theta energy: -217.285 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2511.076644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.076644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.956469 (E_RNA) where: Base-Base interactions energy: -1804.207 where: short stacking energy: -742.715 Base-Backbone interact. energy: 1.250 local terms energy: -709.999332 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -127.137 flat angles C4'-P-C4' energy: -153.431 flat angles P-C4'-P energy: -98.983 tors. eta vs tors. theta energy: -223.356 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2476.268489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.268489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.372082 (E_RNA) where: Base-Base interactions energy: -1759.621 where: short stacking energy: -732.347 Base-Backbone interact. energy: -3.362 local terms energy: -716.389476 where: bonds (distance) C4'-P energy: -123.904 bonds (distance) P-C4' energy: -129.275 flat angles C4'-P-C4' energy: -152.952 flat angles P-C4'-P energy: -110.816 tors. eta vs tors. theta energy: -199.443 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2395.637319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.637319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.664207 (E_RNA) where: Base-Base interactions energy: -1740.539 where: short stacking energy: -705.566 Base-Backbone interact. energy: -2.332 local terms energy: -656.792593 where: bonds (distance) C4'-P energy: -112.269 bonds (distance) P-C4' energy: -120.937 flat angles C4'-P-C4' energy: -142.202 flat angles P-C4'-P energy: -81.365 tors. eta vs tors. theta energy: -200.018 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2366.334790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.334790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.351730 (E_RNA) where: Base-Base interactions energy: -1678.279 where: short stacking energy: -678.101 Base-Backbone interact. energy: -0.456 local terms energy: -689.616674 where: bonds (distance) C4'-P energy: -116.970 bonds (distance) P-C4' energy: -119.808 flat angles C4'-P-C4' energy: -150.116 flat angles P-C4'-P energy: -89.558 tors. eta vs tors. theta energy: -213.165 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2296.937586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.937586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.022245 (E_RNA) where: Base-Base interactions energy: -1651.545 where: short stacking energy: -686.075 Base-Backbone interact. energy: -1.293 local terms energy: -650.184713 where: bonds (distance) C4'-P energy: -109.687 bonds (distance) P-C4' energy: -116.006 flat angles C4'-P-C4' energy: -133.695 flat angles P-C4'-P energy: -86.199 tors. eta vs tors. theta energy: -204.598 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2277.557870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.557870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.815193 (E_RNA) where: Base-Base interactions energy: -1657.810 where: short stacking energy: -677.108 Base-Backbone interact. energy: -0.747 local terms energy: -624.258580 where: bonds (distance) C4'-P energy: -99.524 bonds (distance) P-C4' energy: -121.454 flat angles C4'-P-C4' energy: -124.713 flat angles P-C4'-P energy: -86.833 tors. eta vs tors. theta energy: -191.734 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2145.489703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.489703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.465531 (E_RNA) where: Base-Base interactions energy: -1553.744 where: short stacking energy: -640.486 Base-Backbone interact. energy: -1.798 local terms energy: -593.923881 where: bonds (distance) C4'-P energy: -118.557 bonds (distance) P-C4' energy: -83.106 flat angles C4'-P-C4' energy: -121.364 flat angles P-C4'-P energy: -87.736 tors. eta vs tors. theta energy: -183.161 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2065.992367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.992367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.664854 (E_RNA) where: Base-Base interactions energy: -1521.587 where: short stacking energy: -618.208 Base-Backbone interact. energy: -1.447 local terms energy: -546.630443 where: bonds (distance) C4'-P energy: -104.072 bonds (distance) P-C4' energy: -95.302 flat angles C4'-P-C4' energy: -120.169 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -175.855 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -2008.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.571357 (E_RNA) where: Base-Base interactions energy: -1442.907 where: short stacking energy: -593.243 Base-Backbone interact. energy: -4.371 local terms energy: -570.293970 where: bonds (distance) C4'-P energy: -81.313 bonds (distance) P-C4' energy: -114.138 flat angles C4'-P-C4' energy: -126.015 flat angles P-C4'-P energy: -75.248 tors. eta vs tors. theta energy: -173.580 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2565.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.603790 (E_RNA) where: Base-Base interactions energy: -1843.953 where: short stacking energy: -766.615 Base-Backbone interact. energy: 0.442 local terms energy: -725.092963 where: bonds (distance) C4'-P energy: -122.469 bonds (distance) P-C4' energy: -128.346 flat angles C4'-P-C4' energy: -150.764 flat angles P-C4'-P energy: -101.437 tors. eta vs tors. theta energy: -222.076 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2535.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.794048 (E_RNA) where: Base-Base interactions energy: -1812.233 where: short stacking energy: -753.038 Base-Backbone interact. energy: -1.980 local terms energy: -723.580570 where: bonds (distance) C4'-P energy: -123.879 bonds (distance) P-C4' energy: -132.405 flat angles C4'-P-C4' energy: -145.336 flat angles P-C4'-P energy: -101.327 tors. eta vs tors. theta energy: -220.635 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2469.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.045319 (E_RNA) where: Base-Base interactions energy: -1784.005 where: short stacking energy: -710.654 Base-Backbone interact. energy: 0.144 local terms energy: -689.184050 where: bonds (distance) C4'-P energy: -115.186 bonds (distance) P-C4' energy: -133.804 flat angles C4'-P-C4' energy: -144.616 flat angles P-C4'-P energy: -90.932 tors. eta vs tors. theta energy: -204.646 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2405.030490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.030490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.380877 (E_RNA) where: Base-Base interactions energy: -1739.637 where: short stacking energy: -699.315 Base-Backbone interact. energy: -1.142 local terms energy: -668.601832 where: bonds (distance) C4'-P energy: -109.237 bonds (distance) P-C4' energy: -129.266 flat angles C4'-P-C4' energy: -139.616 flat angles P-C4'-P energy: -85.490 tors. eta vs tors. theta energy: -204.993 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2356.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.818503 (E_RNA) where: Base-Base interactions energy: -1683.029 where: short stacking energy: -694.657 Base-Backbone interact. energy: -3.099 local terms energy: -672.690705 where: bonds (distance) C4'-P energy: -124.194 bonds (distance) P-C4' energy: -122.194 flat angles C4'-P-C4' energy: -139.529 flat angles P-C4'-P energy: -80.109 tors. eta vs tors. theta energy: -206.664 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2296.329081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.329081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.799637 (E_RNA) where: Base-Base interactions energy: -1655.564 where: short stacking energy: -669.189 Base-Backbone interact. energy: -3.126 local terms energy: -642.109769 where: bonds (distance) C4'-P energy: -91.683 bonds (distance) P-C4' energy: -110.772 flat angles C4'-P-C4' energy: -145.648 flat angles P-C4'-P energy: -90.899 tors. eta vs tors. theta energy: -203.107 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2217.662453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.662453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.001542 (E_RNA) where: Base-Base interactions energy: -1612.726 where: short stacking energy: -667.699 Base-Backbone interact. energy: 1.206 local terms energy: -613.481793 where: bonds (distance) C4'-P energy: -113.276 bonds (distance) P-C4' energy: -119.789 flat angles C4'-P-C4' energy: -113.811 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -186.866 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2132.332172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.610245 (E_RNA) where: Base-Base interactions energy: -1556.922 where: short stacking energy: -653.954 Base-Backbone interact. energy: -3.700 local terms energy: -574.988196 where: bonds (distance) C4'-P energy: -87.939 bonds (distance) P-C4' energy: -101.667 flat angles C4'-P-C4' energy: -126.623 flat angles P-C4'-P energy: -76.694 tors. eta vs tors. theta energy: -182.064 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2095.015656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.015656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.381847 (E_RNA) where: Base-Base interactions energy: -1518.534 where: short stacking energy: -628.853 Base-Backbone interact. energy: 1.396 local terms energy: -583.244640 where: bonds (distance) C4'-P energy: -102.018 bonds (distance) P-C4' energy: -99.782 flat angles C4'-P-C4' energy: -130.058 flat angles P-C4'-P energy: -72.854 tors. eta vs tors. theta energy: -178.533 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -2038.066559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.066559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.301964 (E_RNA) where: Base-Base interactions energy: -1510.603 where: short stacking energy: -621.886 Base-Backbone interact. energy: 2.877 local terms energy: -535.576257 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -83.080 flat angles C4'-P-C4' energy: -116.252 flat angles P-C4'-P energy: -73.169 tors. eta vs tors. theta energy: -184.672 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2569.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.221540 (E_RNA) where: Base-Base interactions energy: -1863.763 where: short stacking energy: -782.560 Base-Backbone interact. energy: -0.679 local terms energy: -707.779534 where: bonds (distance) C4'-P energy: -125.667 bonds (distance) P-C4' energy: -118.924 flat angles C4'-P-C4' energy: -149.596 flat angles P-C4'-P energy: -95.949 tors. eta vs tors. theta energy: -217.643 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2524.418909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.418909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.996672 (E_RNA) where: Base-Base interactions energy: -1798.955 where: short stacking energy: -744.316 Base-Backbone interact. energy: 0.640 local terms energy: -729.681396 where: bonds (distance) C4'-P energy: -125.958 bonds (distance) P-C4' energy: -133.568 flat angles C4'-P-C4' energy: -150.189 flat angles P-C4'-P energy: -106.807 tors. eta vs tors. theta energy: -213.160 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2472.194420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.194420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.317257 (E_RNA) where: Base-Base interactions energy: -1765.191 where: short stacking energy: -734.279 Base-Backbone interact. energy: -2.585 local terms energy: -708.541638 where: bonds (distance) C4'-P energy: -130.733 bonds (distance) P-C4' energy: -113.722 flat angles C4'-P-C4' energy: -158.467 flat angles P-C4'-P energy: -98.369 tors. eta vs tors. theta energy: -207.251 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2393.149396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.149396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.960102 (E_RNA) where: Base-Base interactions energy: -1717.819 where: short stacking energy: -692.349 Base-Backbone interact. energy: -1.578 local terms energy: -677.563053 where: bonds (distance) C4'-P energy: -108.309 bonds (distance) P-C4' energy: -123.313 flat angles C4'-P-C4' energy: -137.916 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -207.686 Dist. restrs. and SS energy: 3.811 (S_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: 247 Temperature: 1.100000 Total energy: -2320.769283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.769283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.766149 (E_RNA) where: Base-Base interactions energy: -1654.010 where: short stacking energy: -686.207 Base-Backbone interact. energy: -3.568 local terms energy: -667.188412 where: bonds (distance) C4'-P energy: -119.901 bonds (distance) P-C4' energy: -111.746 flat angles C4'-P-C4' energy: -148.150 flat angles P-C4'-P energy: -77.311 tors. eta vs tors. theta energy: -210.080 Dist. restrs. and SS energy: 3.997 (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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2302.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.109516 (E_RNA) where: Base-Base interactions energy: -1662.583 where: short stacking energy: -676.523 Base-Backbone interact. energy: -2.838 local terms energy: -642.689071 where: bonds (distance) C4'-P energy: -118.806 bonds (distance) P-C4' energy: -113.371 flat angles C4'-P-C4' energy: -121.783 flat angles P-C4'-P energy: -79.003 tors. eta vs tors. theta energy: -209.725 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2209.860054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.860054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.500893 (E_RNA) where: Base-Base interactions energy: -1572.574 where: short stacking energy: -652.731 Base-Backbone interact. energy: -2.368 local terms energy: -639.559006 where: bonds (distance) C4'-P energy: -110.816 bonds (distance) P-C4' energy: -111.440 flat angles C4'-P-C4' energy: -144.922 flat angles P-C4'-P energy: -86.911 tors. eta vs tors. theta energy: -185.470 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2147.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.415681 (E_RNA) where: Base-Base interactions energy: -1575.810 where: short stacking energy: -639.230 Base-Backbone interact. energy: -1.810 local terms energy: -573.795192 where: bonds (distance) C4'-P energy: -97.192 bonds (distance) P-C4' energy: -91.727 flat angles C4'-P-C4' energy: -119.085 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -183.317 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2121.222789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.222789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.920885 (E_RNA) where: Base-Base interactions energy: -1561.166 where: short stacking energy: -623.295 Base-Backbone interact. energy: -1.657 local terms energy: -564.098553 where: bonds (distance) C4'-P energy: -102.579 bonds (distance) P-C4' energy: -85.860 flat angles C4'-P-C4' energy: -115.725 flat angles P-C4'-P energy: -83.157 tors. eta vs tors. theta energy: -176.778 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1978.074001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.074001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.036424 (E_RNA) where: Base-Base interactions energy: -1456.880 where: short stacking energy: -587.153 Base-Backbone interact. energy: 2.624 local terms energy: -530.779924 where: bonds (distance) C4'-P energy: -102.837 bonds (distance) P-C4' energy: -83.404 flat angles C4'-P-C4' energy: -115.037 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -164.255 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2571.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.675932 (E_RNA) where: Base-Base interactions energy: -1838.265 where: short stacking energy: -765.480 Base-Backbone interact. energy: -2.595 local terms energy: -731.816367 where: bonds (distance) C4'-P energy: -133.567 bonds (distance) P-C4' energy: -129.542 flat angles C4'-P-C4' energy: -155.944 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -215.303 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2533.703809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.933886 (E_RNA) where: Base-Base interactions energy: -1830.085 where: short stacking energy: -738.713 Base-Backbone interact. energy: -4.343 local terms energy: -703.505205 where: bonds (distance) C4'-P energy: -127.299 bonds (distance) P-C4' energy: -121.304 flat angles C4'-P-C4' energy: -143.697 flat angles P-C4'-P energy: -99.840 tors. eta vs tors. theta energy: -211.366 Dist. restrs. and SS energy: 4.230 (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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2458.844297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.844297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.906163 (E_RNA) where: Base-Base interactions energy: -1763.109 where: short stacking energy: -714.252 Base-Backbone interact. energy: -1.031 local terms energy: -697.766040 where: bonds (distance) C4'-P energy: -115.024 bonds (distance) P-C4' energy: -134.999 flat angles C4'-P-C4' energy: -139.997 flat angles P-C4'-P energy: -93.224 tors. eta vs tors. theta energy: -214.523 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2408.909648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.909648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.562864 (E_RNA) where: Base-Base interactions energy: -1714.564 where: short stacking energy: -698.771 Base-Backbone interact. energy: -3.690 local terms energy: -693.308670 where: bonds (distance) C4'-P energy: -122.449 bonds (distance) P-C4' energy: -111.773 flat angles C4'-P-C4' energy: -151.924 flat angles P-C4'-P energy: -101.583 tors. eta vs tors. theta energy: -205.580 Dist. restrs. and SS energy: 2.653 (S_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: 248 Temperature: 1.100000 Total energy: -2360.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.630884 (E_RNA) where: Base-Base interactions energy: -1726.840 where: short stacking energy: -708.201 Base-Backbone interact. energy: -0.179 local terms energy: -636.612166 where: bonds (distance) C4'-P energy: -104.730 bonds (distance) P-C4' energy: -102.847 flat angles C4'-P-C4' energy: -136.857 flat angles P-C4'-P energy: -90.629 tors. eta vs tors. theta energy: -201.549 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2321.339802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.339802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.053321 (E_RNA) where: Base-Base interactions energy: -1670.402 where: short stacking energy: -710.895 Base-Backbone interact. energy: -0.307 local terms energy: -654.344311 where: bonds (distance) C4'-P energy: -101.665 bonds (distance) P-C4' energy: -121.517 flat angles C4'-P-C4' energy: -129.132 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -210.026 Dist. restrs. and SS energy: 3.714 (S_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: 248 Temperature: 1.200000 Total energy: -2237.954947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.954947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.377843 (E_RNA) where: Base-Base interactions energy: -1635.489 where: short stacking energy: -680.366 Base-Backbone interact. energy: -0.358 local terms energy: -606.530158 where: bonds (distance) C4'-P energy: -98.974 bonds (distance) P-C4' energy: -109.070 flat angles C4'-P-C4' energy: -131.257 flat angles P-C4'-P energy: -81.522 tors. eta vs tors. theta energy: -185.708 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2174.147806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.147806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.827662 (E_RNA) where: Base-Base interactions energy: -1575.299 where: short stacking energy: -644.045 Base-Backbone interact. energy: 0.729 local terms energy: -601.257430 where: bonds (distance) C4'-P energy: -107.963 bonds (distance) P-C4' energy: -96.822 flat angles C4'-P-C4' energy: -131.251 flat angles P-C4'-P energy: -78.501 tors. eta vs tors. theta energy: -186.721 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2126.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.225265 (E_RNA) where: Base-Base interactions energy: -1533.760 where: short stacking energy: -607.866 Base-Backbone interact. energy: -1.989 local terms energy: -596.476079 where: bonds (distance) C4'-P energy: -85.444 bonds (distance) P-C4' energy: -110.579 flat angles C4'-P-C4' energy: -124.398 flat angles P-C4'-P energy: -82.850 tors. eta vs tors. theta energy: -193.206 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -2016.564377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.564377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.419674 (E_RNA) where: Base-Base interactions energy: -1473.014 where: short stacking energy: -580.875 Base-Backbone interact. energy: 4.334 local terms energy: -555.739757 where: bonds (distance) C4'-P energy: -85.698 bonds (distance) P-C4' energy: -113.190 flat angles C4'-P-C4' energy: -113.022 flat angles P-C4'-P energy: -80.610 tors. eta vs tors. theta energy: -163.220 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2564.175867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.175867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.160850 (E_RNA) where: Base-Base interactions energy: -1842.148 where: short stacking energy: -766.011 Base-Backbone interact. energy: -1.779 local terms energy: -722.233957 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -118.448 flat angles C4'-P-C4' energy: -156.605 flat angles P-C4'-P energy: -113.547 tors. eta vs tors. theta energy: -218.036 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2532.950344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.950344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.247209 (E_RNA) where: Base-Base interactions energy: -1805.280 where: short stacking energy: -712.329 Base-Backbone interact. energy: -1.207 local terms energy: -730.759720 where: bonds (distance) C4'-P energy: -131.390 bonds (distance) P-C4' energy: -134.331 flat angles C4'-P-C4' energy: -148.609 flat angles P-C4'-P energy: -99.288 tors. eta vs tors. theta energy: -217.142 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2489.963563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.963563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.525234 (E_RNA) where: Base-Base interactions energy: -1778.445 where: short stacking energy: -745.164 Base-Backbone interact. energy: -0.946 local terms energy: -713.133931 where: bonds (distance) C4'-P energy: -110.264 bonds (distance) P-C4' energy: -132.797 flat angles C4'-P-C4' energy: -144.287 flat angles P-C4'-P energy: -105.442 tors. eta vs tors. theta energy: -220.344 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2419.785527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.785527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.177080 (E_RNA) where: Base-Base interactions energy: -1742.580 where: short stacking energy: -715.813 Base-Backbone interact. energy: -3.434 local terms energy: -676.162664 where: bonds (distance) C4'-P energy: -106.506 bonds (distance) P-C4' energy: -119.982 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -101.593 tors. eta vs tors. theta energy: -200.765 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2356.287038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.287038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.716492 (E_RNA) where: Base-Base interactions energy: -1688.762 where: short stacking energy: -673.613 Base-Backbone interact. energy: -3.385 local terms energy: -668.569397 where: bonds (distance) C4'-P energy: -105.729 bonds (distance) P-C4' energy: -129.105 flat angles C4'-P-C4' energy: -141.852 flat angles P-C4'-P energy: -89.749 tors. eta vs tors. theta energy: -202.134 Dist. restrs. and SS energy: 4.429 (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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2299.106259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.106259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.087848 (E_RNA) where: Base-Base interactions energy: -1647.079 where: short stacking energy: -678.649 Base-Backbone interact. energy: -3.642 local terms energy: -653.367440 where: bonds (distance) C4'-P energy: -112.617 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -136.618 flat angles P-C4'-P energy: -79.048 tors. eta vs tors. theta energy: -209.330 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2236.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.992486 (E_RNA) where: Base-Base interactions energy: -1614.751 where: short stacking energy: -672.706 Base-Backbone interact. energy: -2.728 local terms energy: -629.514364 where: bonds (distance) C4'-P energy: -102.413 bonds (distance) P-C4' energy: -104.930 flat angles C4'-P-C4' energy: -133.254 flat angles P-C4'-P energy: -92.791 tors. eta vs tors. theta energy: -196.125 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2180.974887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.974887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.273763 (E_RNA) where: Base-Base interactions energy: -1593.086 where: short stacking energy: -643.240 Base-Backbone interact. energy: -3.523 local terms energy: -590.664314 where: bonds (distance) C4'-P energy: -77.774 bonds (distance) P-C4' energy: -109.466 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -88.393 tors. eta vs tors. theta energy: -187.184 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2104.667144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.667144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.544348 (E_RNA) where: Base-Base interactions energy: -1502.838 where: short stacking energy: -606.844 Base-Backbone interact. energy: -1.197 local terms energy: -606.508948 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -116.834 flat angles C4'-P-C4' energy: -130.422 flat angles P-C4'-P energy: -74.861 tors. eta vs tors. theta energy: -184.458 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -2027.867116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.867116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.109005 (E_RNA) where: Base-Base interactions energy: -1466.470 where: short stacking energy: -603.474 Base-Backbone interact. energy: 1.339 local terms energy: -566.978536 where: bonds (distance) C4'-P energy: -100.402 bonds (distance) P-C4' energy: -104.454 flat angles C4'-P-C4' energy: -124.525 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -179.537 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2551.955098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.955098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.665449 (E_RNA) where: Base-Base interactions energy: -1820.304 where: short stacking energy: -739.968 Base-Backbone interact. energy: -2.109 local terms energy: -732.252545 where: bonds (distance) C4'-P energy: -124.450 bonds (distance) P-C4' energy: -132.391 flat angles C4'-P-C4' energy: -158.541 flat angles P-C4'-P energy: -106.274 tors. eta vs tors. theta energy: -210.596 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2534.741556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.741556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.823132 (E_RNA) where: Base-Base interactions energy: -1824.984 where: short stacking energy: -751.299 Base-Backbone interact. energy: -2.216 local terms energy: -709.623255 where: bonds (distance) C4'-P energy: -116.873 bonds (distance) P-C4' energy: -131.997 flat angles C4'-P-C4' energy: -151.699 flat angles P-C4'-P energy: -99.687 tors. eta vs tors. theta energy: -209.368 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2484.783355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.783355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.766522 (E_RNA) where: Base-Base interactions energy: -1769.249 where: short stacking energy: -741.968 Base-Backbone interact. energy: -3.379 local terms energy: -715.139334 where: bonds (distance) C4'-P energy: -117.732 bonds (distance) P-C4' energy: -143.085 flat angles C4'-P-C4' energy: -138.997 flat angles P-C4'-P energy: -99.828 tors. eta vs tors. theta energy: -215.499 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2401.326681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.326681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.271787 (E_RNA) where: Base-Base interactions energy: -1720.140 where: short stacking energy: -694.653 Base-Backbone interact. energy: -4.286 local terms energy: -678.845510 where: bonds (distance) C4'-P energy: -121.054 bonds (distance) P-C4' energy: -117.984 flat angles C4'-P-C4' energy: -147.523 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -200.128 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2372.721224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.721224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.760459 (E_RNA) where: Base-Base interactions energy: -1700.792 where: short stacking energy: -690.767 Base-Backbone interact. energy: -1.897 local terms energy: -674.070994 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -128.821 flat angles C4'-P-C4' energy: -142.051 flat angles P-C4'-P energy: -99.285 tors. eta vs tors. theta energy: -196.815 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2280.047416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.047416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.211179 (E_RNA) where: Base-Base interactions energy: -1623.243 where: short stacking energy: -649.358 Base-Backbone interact. energy: -2.119 local terms energy: -656.849545 where: bonds (distance) C4'-P energy: -117.933 bonds (distance) P-C4' energy: -120.786 flat angles C4'-P-C4' energy: -125.686 flat angles P-C4'-P energy: -96.759 tors. eta vs tors. theta energy: -195.686 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2205.105336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.105336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.203123 (E_RNA) where: Base-Base interactions energy: -1576.589 where: short stacking energy: -642.791 Base-Backbone interact. energy: -2.674 local terms energy: -629.939467 where: bonds (distance) C4'-P energy: -109.932 bonds (distance) P-C4' energy: -119.762 flat angles C4'-P-C4' energy: -127.348 flat angles P-C4'-P energy: -76.150 tors. eta vs tors. theta energy: -196.748 Dist. restrs. and SS energy: 4.098 (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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2214.393894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.393894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.842720 (E_RNA) where: Base-Base interactions energy: -1598.596 where: short stacking energy: -656.180 Base-Backbone interact. energy: -4.659 local terms energy: -613.587588 where: bonds (distance) C4'-P energy: -100.550 bonds (distance) P-C4' energy: -104.030 flat angles C4'-P-C4' energy: -134.452 flat angles P-C4'-P energy: -72.629 tors. eta vs tors. theta energy: -201.926 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2090.733745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.733745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.412915 (E_RNA) where: Base-Base interactions energy: -1509.870 where: short stacking energy: -617.373 Base-Backbone interact. energy: -2.304 local terms energy: -582.238252 where: bonds (distance) C4'-P energy: -88.657 bonds (distance) P-C4' energy: -115.799 flat angles C4'-P-C4' energy: -117.518 flat angles P-C4'-P energy: -74.493 tors. eta vs tors. theta energy: -185.771 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1989.792468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.792468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.389849 (E_RNA) where: Base-Base interactions energy: -1449.009 where: short stacking energy: -614.695 Base-Backbone interact. energy: 6.429 local terms energy: -554.809827 where: bonds (distance) C4'-P energy: -108.323 bonds (distance) P-C4' energy: -99.861 flat angles C4'-P-C4' energy: -117.626 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 7.597 (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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2548.063742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.063742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.546497 (E_RNA) where: Base-Base interactions energy: -1788.740 where: short stacking energy: -751.992 Base-Backbone interact. energy: -5.514 local terms energy: -757.292845 where: bonds (distance) C4'-P energy: -135.377 bonds (distance) P-C4' energy: -145.342 flat angles C4'-P-C4' energy: -156.709 flat angles P-C4'-P energy: -98.209 tors. eta vs tors. theta energy: -221.655 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2527.884901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.884901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.409013 (E_RNA) where: Base-Base interactions energy: -1808.601 where: short stacking energy: -725.730 Base-Backbone interact. energy: -1.810 local terms energy: -719.998659 where: bonds (distance) C4'-P energy: -118.278 bonds (distance) P-C4' energy: -129.852 flat angles C4'-P-C4' energy: -157.716 flat angles P-C4'-P energy: -106.162 tors. eta vs tors. theta energy: -207.992 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2446.057824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.057824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.313981 (E_RNA) where: Base-Base interactions energy: -1760.827 where: short stacking energy: -734.687 Base-Backbone interact. energy: -0.350 local terms energy: -687.137061 where: bonds (distance) C4'-P energy: -108.685 bonds (distance) P-C4' energy: -132.717 flat angles C4'-P-C4' energy: -147.780 flat angles P-C4'-P energy: -95.325 tors. eta vs tors. theta energy: -202.630 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2395.287427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.287427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.687534 (E_RNA) where: Base-Base interactions energy: -1716.237 where: short stacking energy: -718.011 Base-Backbone interact. energy: -2.106 local terms energy: -680.343865 where: bonds (distance) C4'-P energy: -108.518 bonds (distance) P-C4' energy: -124.613 flat angles C4'-P-C4' energy: -147.382 flat angles P-C4'-P energy: -89.564 tors. eta vs tors. theta energy: -210.268 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2383.038634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.038634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.504355 (E_RNA) where: Base-Base interactions energy: -1737.434 where: short stacking energy: -691.754 Base-Backbone interact. energy: -2.564 local terms energy: -646.506973 where: bonds (distance) C4'-P energy: -99.463 bonds (distance) P-C4' energy: -96.633 flat angles C4'-P-C4' energy: -145.118 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -205.056 Dist. restrs. and SS energy: 3.466 (S_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: 251 Temperature: 1.150000 Total energy: -2307.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.530725 (E_RNA) where: Base-Base interactions energy: -1676.194 where: short stacking energy: -698.700 Base-Backbone interact. energy: -1.348 local terms energy: -632.988778 where: bonds (distance) C4'-P energy: -107.697 bonds (distance) P-C4' energy: -106.401 flat angles C4'-P-C4' energy: -133.223 flat angles P-C4'-P energy: -88.642 tors. eta vs tors. theta energy: -197.025 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2218.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.680331 (E_RNA) where: Base-Base interactions energy: -1583.771 where: short stacking energy: -659.335 Base-Backbone interact. energy: 0.266 local terms energy: -638.175403 where: bonds (distance) C4'-P energy: -107.922 bonds (distance) P-C4' energy: -107.808 flat angles C4'-P-C4' energy: -131.862 flat angles P-C4'-P energy: -89.158 tors. eta vs tors. theta energy: -201.426 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2200.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.340315 (E_RNA) where: Base-Base interactions energy: -1595.595 where: short stacking energy: -661.880 Base-Backbone interact. energy: 2.288 local terms energy: -616.033484 where: bonds (distance) C4'-P energy: -110.887 bonds (distance) P-C4' energy: -106.933 flat angles C4'-P-C4' energy: -126.835 flat angles P-C4'-P energy: -80.506 tors. eta vs tors. theta energy: -190.873 Dist. restrs. and SS energy: 8.511 (S_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: -2031.144230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.144230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.638730 (E_RNA) where: Base-Base interactions energy: -1459.445 where: short stacking energy: -594.685 Base-Backbone interact. energy: -4.196 local terms energy: -574.997766 where: bonds (distance) C4'-P energy: -92.967 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -130.806 flat angles P-C4'-P energy: -77.133 tors. eta vs tors. theta energy: -172.762 Dist. restrs. and SS energy: 7.494 (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: 251 Temperature: 1.350000 Total energy: -2019.103246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.103246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.802271 (E_RNA) where: Base-Base interactions energy: -1454.469 where: short stacking energy: -581.429 Base-Backbone interact. energy: 1.760 local terms energy: -571.093174 where: bonds (distance) C4'-P energy: -94.750 bonds (distance) P-C4' energy: -108.856 flat angles C4'-P-C4' energy: -126.194 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -168.032 Dist. restrs. and SS energy: 4.699 (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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2543.847174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.847174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.074132 (E_RNA) where: Base-Base interactions energy: -1838.347 where: short stacking energy: -753.516 Base-Backbone interact. energy: -1.374 local terms energy: -707.353426 where: bonds (distance) C4'-P energy: -113.704 bonds (distance) P-C4' energy: -118.086 flat angles C4'-P-C4' energy: -161.328 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -222.689 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2530.775678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.775678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.963950 (E_RNA) where: Base-Base interactions energy: -1787.945 where: short stacking energy: -725.015 Base-Backbone interact. energy: -2.826 local terms energy: -743.192442 where: bonds (distance) C4'-P energy: -133.299 bonds (distance) P-C4' energy: -133.391 flat angles C4'-P-C4' energy: -149.134 flat angles P-C4'-P energy: -118.767 tors. eta vs tors. theta energy: -208.602 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: 252 Temperature: 1.000000 Total energy: -2453.174192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.174192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.730524 (E_RNA) where: Base-Base interactions energy: -1766.161 where: short stacking energy: -715.041 Base-Backbone interact. energy: -1.308 local terms energy: -687.261141 where: bonds (distance) C4'-P energy: -125.881 bonds (distance) P-C4' energy: -113.697 flat angles C4'-P-C4' energy: -139.346 flat angles P-C4'-P energy: -102.466 tors. eta vs tors. theta energy: -205.870 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2423.015596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.015596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.990297 (E_RNA) where: Base-Base interactions energy: -1746.523 where: short stacking energy: -718.768 Base-Backbone interact. energy: -1.646 local terms energy: -675.821133 where: bonds (distance) C4'-P energy: -110.912 bonds (distance) P-C4' energy: -127.053 flat angles C4'-P-C4' energy: -139.154 flat angles P-C4'-P energy: -94.145 tors. eta vs tors. theta energy: -204.557 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2365.056277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.056277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.910314 (E_RNA) where: Base-Base interactions energy: -1680.421 where: short stacking energy: -685.961 Base-Backbone interact. energy: -0.482 local terms energy: -689.007047 where: bonds (distance) C4'-P energy: -124.608 bonds (distance) P-C4' energy: -111.620 flat angles C4'-P-C4' energy: -143.876 flat angles P-C4'-P energy: -102.501 tors. eta vs tors. theta energy: -206.403 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2314.449836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.449836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.554041 (E_RNA) where: Base-Base interactions energy: -1691.178 where: short stacking energy: -696.147 Base-Backbone interact. energy: 1.058 local terms energy: -626.433410 where: bonds (distance) C4'-P energy: -111.992 bonds (distance) P-C4' energy: -97.411 flat angles C4'-P-C4' energy: -133.147 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -203.788 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2239.752779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.752779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.525671 (E_RNA) where: Base-Base interactions energy: -1618.994 where: short stacking energy: -664.592 Base-Backbone interact. energy: 2.505 local terms energy: -627.036602 where: bonds (distance) C4'-P energy: -101.028 bonds (distance) P-C4' energy: -118.804 flat angles C4'-P-C4' energy: -134.129 flat angles P-C4'-P energy: -74.821 tors. eta vs tors. theta energy: -198.255 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2149.834814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.834814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.791339 (E_RNA) where: Base-Base interactions energy: -1528.412 where: short stacking energy: -622.948 Base-Backbone interact. energy: 1.467 local terms energy: -627.846163 where: bonds (distance) C4'-P energy: -113.471 bonds (distance) P-C4' energy: -107.561 flat angles C4'-P-C4' energy: -133.106 flat angles P-C4'-P energy: -87.564 tors. eta vs tors. theta energy: -186.145 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2052.029420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.029420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.043503 (E_RNA) where: Base-Base interactions energy: -1486.757 where: short stacking energy: -605.651 Base-Backbone interact. energy: 0.003 local terms energy: -571.290139 where: bonds (distance) C4'-P energy: -81.503 bonds (distance) P-C4' energy: -122.340 flat angles C4'-P-C4' energy: -124.892 flat angles P-C4'-P energy: -83.156 tors. eta vs tors. theta energy: -159.399 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1973.949457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.949457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.505457 (E_RNA) where: Base-Base interactions energy: -1434.209 where: short stacking energy: -570.954 Base-Backbone interact. energy: -0.863 local terms energy: -544.433322 where: bonds (distance) C4'-P energy: -104.624 bonds (distance) P-C4' energy: -87.085 flat angles C4'-P-C4' energy: -129.009 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -156.386 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2553.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.198715 (E_RNA) where: Base-Base interactions energy: -1828.366 where: short stacking energy: -774.674 Base-Backbone interact. energy: 0.573 local terms energy: -728.406254 where: bonds (distance) C4'-P energy: -130.939 bonds (distance) P-C4' energy: -134.198 flat angles C4'-P-C4' energy: -153.852 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -212.278 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2533.635310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.635310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.854274 (E_RNA) where: Base-Base interactions energy: -1827.083 where: short stacking energy: -719.809 Base-Backbone interact. energy: -6.381 local terms energy: -701.390298 where: bonds (distance) C4'-P energy: -118.181 bonds (distance) P-C4' energy: -142.632 flat angles C4'-P-C4' energy: -133.309 flat angles P-C4'-P energy: -97.236 tors. eta vs tors. theta energy: -210.032 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2470.179155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.179155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.397176 (E_RNA) where: Base-Base interactions energy: -1794.409 where: short stacking energy: -724.355 Base-Backbone interact. energy: -1.437 local terms energy: -677.550884 where: bonds (distance) C4'-P energy: -111.587 bonds (distance) P-C4' energy: -111.664 flat angles C4'-P-C4' energy: -137.197 flat angles P-C4'-P energy: -103.262 tors. eta vs tors. theta energy: -213.840 Dist. restrs. and SS energy: 3.218 (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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2453.376815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.376815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.007945 (E_RNA) where: Base-Base interactions energy: -1752.442 where: short stacking energy: -733.672 Base-Backbone interact. energy: -1.865 local terms energy: -702.700760 where: bonds (distance) C4'-P energy: -105.705 bonds (distance) P-C4' energy: -128.668 flat angles C4'-P-C4' energy: -151.887 flat angles P-C4'-P energy: -101.175 tors. eta vs tors. theta energy: -215.267 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2363.850644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.850644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.440063 (E_RNA) where: Base-Base interactions energy: -1709.415 where: short stacking energy: -681.442 Base-Backbone interact. energy: -0.857 local terms energy: -657.167517 where: bonds (distance) C4'-P energy: -107.647 bonds (distance) P-C4' energy: -113.934 flat angles C4'-P-C4' energy: -140.077 flat angles P-C4'-P energy: -95.781 tors. eta vs tors. theta energy: -199.728 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2313.354619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.067330 (E_RNA) where: Base-Base interactions energy: -1668.244 where: short stacking energy: -691.675 Base-Backbone interact. energy: -3.078 local terms energy: -648.745062 where: bonds (distance) C4'-P energy: -96.172 bonds (distance) P-C4' energy: -118.082 flat angles C4'-P-C4' energy: -142.248 flat angles P-C4'-P energy: -91.334 tors. eta vs tors. theta energy: -200.910 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2238.455558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.455558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.894801 (E_RNA) where: Base-Base interactions energy: -1634.027 where: short stacking energy: -680.025 Base-Backbone interact. energy: -2.111 local terms energy: -604.756461 where: bonds (distance) C4'-P energy: -83.895 bonds (distance) P-C4' energy: -92.097 flat angles C4'-P-C4' energy: -136.721 flat angles P-C4'-P energy: -87.242 tors. eta vs tors. theta energy: -204.802 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2137.445018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.445018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.096416 (E_RNA) where: Base-Base interactions energy: -1546.880 where: short stacking energy: -623.487 Base-Backbone interact. energy: -1.871 local terms energy: -595.345388 where: bonds (distance) C4'-P energy: -100.398 bonds (distance) P-C4' energy: -110.617 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -74.883 tors. eta vs tors. theta energy: -176.465 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2110.625850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.625850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.217025 (E_RNA) where: Base-Base interactions energy: -1515.226 where: short stacking energy: -617.172 Base-Backbone interact. energy: -1.870 local terms energy: -599.121064 where: bonds (distance) C4'-P energy: -102.027 bonds (distance) P-C4' energy: -103.309 flat angles C4'-P-C4' energy: -127.222 flat angles P-C4'-P energy: -82.110 tors. eta vs tors. theta energy: -184.453 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1985.183332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.183332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.627739 (E_RNA) where: Base-Base interactions energy: -1439.243 where: short stacking energy: -589.209 Base-Backbone interact. energy: -0.390 local terms energy: -552.994698 where: bonds (distance) C4'-P energy: -102.313 bonds (distance) P-C4' energy: -102.453 flat angles C4'-P-C4' energy: -109.285 flat angles P-C4'-P energy: -67.267 tors. eta vs tors. theta energy: -171.676 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2530.425235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.425235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.140911 (E_RNA) where: Base-Base interactions energy: -1812.690 where: short stacking energy: -743.165 Base-Backbone interact. energy: 1.327 local terms energy: -721.778423 where: bonds (distance) C4'-P energy: -132.191 bonds (distance) P-C4' energy: -120.716 flat angles C4'-P-C4' energy: -153.035 flat angles P-C4'-P energy: -105.373 tors. eta vs tors. theta energy: -210.463 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2507.973359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.973359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.657898 (E_RNA) where: Base-Base interactions energy: -1781.878 where: short stacking energy: -736.727 Base-Backbone interact. energy: 0.180 local terms energy: -727.960121 where: bonds (distance) C4'-P energy: -139.654 bonds (distance) P-C4' energy: -125.788 flat angles C4'-P-C4' energy: -152.302 flat angles P-C4'-P energy: -110.076 tors. eta vs tors. theta energy: -200.140 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2464.227126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.227126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.016971 (E_RNA) where: Base-Base interactions energy: -1767.446 where: short stacking energy: -718.313 Base-Backbone interact. energy: 1.554 local terms energy: -701.124866 where: bonds (distance) C4'-P energy: -127.064 bonds (distance) P-C4' energy: -125.524 flat angles C4'-P-C4' energy: -157.050 flat angles P-C4'-P energy: -88.902 tors. eta vs tors. theta energy: -202.585 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: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2439.058780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.058780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.109582 (E_RNA) where: Base-Base interactions energy: -1741.516 where: short stacking energy: -727.490 Base-Backbone interact. energy: -1.681 local terms energy: -697.912100 where: bonds (distance) C4'-P energy: -117.607 bonds (distance) P-C4' energy: -120.862 flat angles C4'-P-C4' energy: -153.111 flat angles P-C4'-P energy: -95.605 tors. eta vs tors. theta energy: -210.728 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2368.662103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.662103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.837837 (E_RNA) where: Base-Base interactions energy: -1697.139 where: short stacking energy: -699.425 Base-Backbone interact. energy: -1.355 local terms energy: -675.344139 where: bonds (distance) C4'-P energy: -130.248 bonds (distance) P-C4' energy: -109.241 flat angles C4'-P-C4' energy: -145.965 flat angles P-C4'-P energy: -81.674 tors. eta vs tors. theta energy: -208.216 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2330.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.262910 (E_RNA) where: Base-Base interactions energy: -1706.338 where: short stacking energy: -692.917 Base-Backbone interact. energy: -1.271 local terms energy: -626.654170 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -106.186 flat angles C4'-P-C4' energy: -131.703 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -199.526 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2201.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.976808 (E_RNA) where: Base-Base interactions energy: -1577.406 where: short stacking energy: -634.266 Base-Backbone interact. energy: -1.864 local terms energy: -625.706439 where: bonds (distance) C4'-P energy: -120.687 bonds (distance) P-C4' energy: -106.591 flat angles C4'-P-C4' energy: -127.186 flat angles P-C4'-P energy: -86.646 tors. eta vs tors. theta energy: -184.597 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: 254 Temperature: 1.250000 Total energy: -2128.859249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.046778 (E_RNA) where: Base-Base interactions energy: -1497.539 where: short stacking energy: -618.147 Base-Backbone interact. energy: 0.796 local terms energy: -635.303566 where: bonds (distance) C4'-P energy: -128.186 bonds (distance) P-C4' energy: -96.678 flat angles C4'-P-C4' energy: -134.845 flat angles P-C4'-P energy: -95.319 tors. eta vs tors. theta energy: -180.277 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2058.889302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.889302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.880393 (E_RNA) where: Base-Base interactions energy: -1496.362 where: short stacking energy: -604.922 Base-Backbone interact. energy: -2.049 local terms energy: -566.469037 where: bonds (distance) C4'-P energy: -101.458 bonds (distance) P-C4' energy: -91.488 flat angles C4'-P-C4' energy: -131.152 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -165.467 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1984.868962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.230100 (E_RNA) where: Base-Base interactions energy: -1436.169 where: short stacking energy: -570.887 Base-Backbone interact. energy: -1.427 local terms energy: -558.634219 where: bonds (distance) C4'-P energy: -96.611 bonds (distance) P-C4' energy: -100.663 flat angles C4'-P-C4' energy: -117.771 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -167.395 Dist. restrs. and SS energy: 11.361 (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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2553.463199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.463199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.777051 (E_RNA) where: Base-Base interactions energy: -1817.454 where: short stacking energy: -749.141 Base-Backbone interact. energy: -3.097 local terms energy: -737.226507 where: bonds (distance) C4'-P energy: -115.842 bonds (distance) P-C4' energy: -131.330 flat angles C4'-P-C4' energy: -156.379 flat angles P-C4'-P energy: -114.093 tors. eta vs tors. theta energy: -219.583 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2512.170980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.170980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.834588 (E_RNA) where: Base-Base interactions energy: -1776.750 where: short stacking energy: -716.892 Base-Backbone interact. energy: -1.854 local terms energy: -736.230534 where: bonds (distance) C4'-P energy: -134.651 bonds (distance) P-C4' energy: -146.341 flat angles C4'-P-C4' energy: -140.829 flat angles P-C4'-P energy: -101.542 tors. eta vs tors. theta energy: -212.867 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2469.154184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.154184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.610275 (E_RNA) where: Base-Base interactions energy: -1778.072 where: short stacking energy: -724.015 Base-Backbone interact. energy: -1.071 local terms energy: -691.466522 where: bonds (distance) C4'-P energy: -124.436 bonds (distance) P-C4' energy: -126.168 flat angles C4'-P-C4' energy: -138.225 flat angles P-C4'-P energy: -98.688 tors. eta vs tors. theta energy: -203.949 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2402.199384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.199384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.333935 (E_RNA) where: Base-Base interactions energy: -1717.811 where: short stacking energy: -730.270 Base-Backbone interact. energy: -1.225 local terms energy: -690.298049 where: bonds (distance) C4'-P energy: -119.216 bonds (distance) P-C4' energy: -119.852 flat angles C4'-P-C4' energy: -149.422 flat angles P-C4'-P energy: -92.979 tors. eta vs tors. theta energy: -208.830 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2350.374957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.374957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.061592 (E_RNA) where: Base-Base interactions energy: -1686.311 where: short stacking energy: -669.476 Base-Backbone interact. energy: -3.198 local terms energy: -666.552954 where: bonds (distance) C4'-P energy: -125.270 bonds (distance) P-C4' energy: -110.168 flat angles C4'-P-C4' energy: -135.500 flat angles P-C4'-P energy: -89.079 tors. eta vs tors. theta energy: -206.536 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2327.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.463831 (E_RNA) where: Base-Base interactions energy: -1661.200 where: short stacking energy: -676.161 Base-Backbone interact. energy: -2.795 local terms energy: -668.469387 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -120.123 flat angles C4'-P-C4' energy: -143.016 flat angles P-C4'-P energy: -99.704 tors. eta vs tors. theta energy: -197.572 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2261.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.076501 (E_RNA) where: Base-Base interactions energy: -1633.367 where: short stacking energy: -683.690 Base-Backbone interact. energy: -0.555 local terms energy: -633.154781 where: bonds (distance) C4'-P energy: -104.892 bonds (distance) P-C4' energy: -105.033 flat angles C4'-P-C4' energy: -142.456 flat angles P-C4'-P energy: -90.470 tors. eta vs tors. theta energy: -190.304 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2132.260848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.260848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.601594 (E_RNA) where: Base-Base interactions energy: -1540.196 where: short stacking energy: -648.879 Base-Backbone interact. energy: -2.969 local terms energy: -593.436459 where: bonds (distance) C4'-P energy: -84.355 bonds (distance) P-C4' energy: -106.316 flat angles C4'-P-C4' energy: -143.915 flat angles P-C4'-P energy: -74.655 tors. eta vs tors. theta energy: -184.195 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2082.834998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.834998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.659156 (E_RNA) where: Base-Base interactions energy: -1486.064 where: short stacking energy: -615.609 Base-Backbone interact. energy: -3.254 local terms energy: -598.341904 where: bonds (distance) C4'-P energy: -85.237 bonds (distance) P-C4' energy: -113.762 flat angles C4'-P-C4' energy: -132.985 flat angles P-C4'-P energy: -75.914 tors. eta vs tors. theta energy: -190.444 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -2023.428377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.428377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.983218 (E_RNA) where: Base-Base interactions energy: -1453.639 where: short stacking energy: -590.980 Base-Backbone interact. energy: -0.576 local terms energy: -580.767811 where: bonds (distance) C4'-P energy: -104.810 bonds (distance) P-C4' energy: -102.544 flat angles C4'-P-C4' energy: -113.278 flat angles P-C4'-P energy: -79.953 tors. eta vs tors. theta energy: -180.183 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2559.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.634970 (E_RNA) where: Base-Base interactions energy: -1821.524 where: short stacking energy: -743.087 Base-Backbone interact. energy: -1.784 local terms energy: -738.327454 where: bonds (distance) C4'-P energy: -133.658 bonds (distance) P-C4' energy: -127.680 flat angles C4'-P-C4' energy: -158.616 flat angles P-C4'-P energy: -103.397 tors. eta vs tors. theta energy: -214.976 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2505.510305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.510305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.040271 (E_RNA) where: Base-Base interactions energy: -1815.699 where: short stacking energy: -746.014 Base-Backbone interact. energy: -1.796 local terms energy: -689.545404 where: bonds (distance) C4'-P energy: -117.942 bonds (distance) P-C4' energy: -122.895 flat angles C4'-P-C4' energy: -143.028 flat angles P-C4'-P energy: -99.880 tors. eta vs tors. theta energy: -205.800 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2511.434945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.434945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.623145 (E_RNA) where: Base-Base interactions energy: -1797.865 where: short stacking energy: -719.760 Base-Backbone interact. energy: -3.050 local terms energy: -712.708701 where: bonds (distance) C4'-P energy: -116.147 bonds (distance) P-C4' energy: -130.332 flat angles C4'-P-C4' energy: -149.510 flat angles P-C4'-P energy: -101.017 tors. eta vs tors. theta energy: -215.702 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2425.899524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.899524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.426447 (E_RNA) where: Base-Base interactions energy: -1748.828 where: short stacking energy: -725.807 Base-Backbone interact. energy: -1.881 local terms energy: -677.717850 where: bonds (distance) C4'-P energy: -105.251 bonds (distance) P-C4' energy: -125.007 flat angles C4'-P-C4' energy: -143.550 flat angles P-C4'-P energy: -89.280 tors. eta vs tors. theta energy: -214.630 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2372.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.934578 (E_RNA) where: Base-Base interactions energy: -1712.345 where: short stacking energy: -688.663 Base-Backbone interact. energy: 1.887 local terms energy: -666.476830 where: bonds (distance) C4'-P energy: -102.170 bonds (distance) P-C4' energy: -113.765 flat angles C4'-P-C4' energy: -144.817 flat angles P-C4'-P energy: -94.284 tors. eta vs tors. theta energy: -211.441 Dist. restrs. and SS energy: 4.139 (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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2338.815775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.815775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.045939 (E_RNA) where: Base-Base interactions energy: -1683.928 where: short stacking energy: -675.224 Base-Backbone interact. energy: -1.621 local terms energy: -655.497017 where: bonds (distance) C4'-P energy: -99.440 bonds (distance) P-C4' energy: -100.347 flat angles C4'-P-C4' energy: -137.094 flat angles P-C4'-P energy: -107.574 tors. eta vs tors. theta energy: -211.042 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2232.542961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.542961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.109603 (E_RNA) where: Base-Base interactions energy: -1606.726 where: short stacking energy: -664.053 Base-Backbone interact. energy: 0.401 local terms energy: -629.784063 where: bonds (distance) C4'-P energy: -105.501 bonds (distance) P-C4' energy: -106.857 flat angles C4'-P-C4' energy: -126.280 flat angles P-C4'-P energy: -93.922 tors. eta vs tors. theta energy: -197.224 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2169.203232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.203232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.345293 (E_RNA) where: Base-Base interactions energy: -1554.100 where: short stacking energy: -647.524 Base-Backbone interact. energy: 5.647 local terms energy: -626.892271 where: bonds (distance) C4'-P energy: -117.986 bonds (distance) P-C4' energy: -113.091 flat angles C4'-P-C4' energy: -126.949 flat angles P-C4'-P energy: -78.381 tors. eta vs tors. theta energy: -190.485 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2086.816586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.816586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.140146 (E_RNA) where: Base-Base interactions energy: -1522.645 where: short stacking energy: -633.755 Base-Backbone interact. energy: -4.367 local terms energy: -567.127308 where: bonds (distance) C4'-P energy: -92.066 bonds (distance) P-C4' energy: -113.878 flat angles C4'-P-C4' energy: -106.460 flat angles P-C4'-P energy: -79.282 tors. eta vs tors. theta energy: -175.441 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -2021.226934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.226934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.051777 (E_RNA) where: Base-Base interactions energy: -1459.434 where: short stacking energy: -570.734 Base-Backbone interact. energy: -1.474 local terms energy: -570.143515 where: bonds (distance) C4'-P energy: -105.580 bonds (distance) P-C4' energy: -86.130 flat angles C4'-P-C4' energy: -130.246 flat angles P-C4'-P energy: -82.883 tors. eta vs tors. theta energy: -165.304 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2575.422372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.422372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.187695 (E_RNA) where: Base-Base interactions energy: -1821.701 where: short stacking energy: -738.048 Base-Backbone interact. energy: -1.971 local terms energy: -753.516478 where: bonds (distance) C4'-P energy: -145.113 bonds (distance) P-C4' energy: -137.102 flat angles C4'-P-C4' energy: -155.105 flat angles P-C4'-P energy: -99.026 tors. eta vs tors. theta energy: -217.171 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2543.592668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.592668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.350734 (E_RNA) where: Base-Base interactions energy: -1815.188 where: short stacking energy: -740.425 Base-Backbone interact. energy: -4.039 local terms energy: -726.123555 where: bonds (distance) C4'-P energy: -127.747 bonds (distance) P-C4' energy: -131.445 flat angles C4'-P-C4' energy: -148.308 flat angles P-C4'-P energy: -106.538 tors. eta vs tors. theta energy: -212.086 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2507.320340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.509459 (E_RNA) where: Base-Base interactions energy: -1786.526 where: short stacking energy: -759.845 Base-Backbone interact. energy: -5.201 local terms energy: -719.782502 where: bonds (distance) C4'-P energy: -138.318 bonds (distance) P-C4' energy: -108.907 flat angles C4'-P-C4' energy: -163.994 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -219.546 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2428.431186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.431186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.222559 (E_RNA) where: Base-Base interactions energy: -1746.569 where: short stacking energy: -719.007 Base-Backbone interact. energy: -2.712 local terms energy: -681.941101 where: bonds (distance) C4'-P energy: -121.537 bonds (distance) P-C4' energy: -104.990 flat angles C4'-P-C4' energy: -157.436 flat angles P-C4'-P energy: -94.644 tors. eta vs tors. theta energy: -203.335 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2388.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.687667 (E_RNA) where: Base-Base interactions energy: -1704.761 where: short stacking energy: -711.943 Base-Backbone interact. energy: -2.444 local terms energy: -686.482499 where: bonds (distance) C4'-P energy: -111.088 bonds (distance) P-C4' energy: -126.155 flat angles C4'-P-C4' energy: -143.360 flat angles P-C4'-P energy: -92.026 tors. eta vs tors. theta energy: -213.853 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2303.633937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.633937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.759311 (E_RNA) where: Base-Base interactions energy: -1644.492 where: short stacking energy: -665.424 Base-Backbone interact. energy: -1.318 local terms energy: -660.948831 where: bonds (distance) C4'-P energy: -93.103 bonds (distance) P-C4' energy: -124.371 flat angles C4'-P-C4' energy: -138.990 flat angles P-C4'-P energy: -110.492 tors. eta vs tors. theta energy: -193.993 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2266.958349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.958349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.834587 (E_RNA) where: Base-Base interactions energy: -1635.732 where: short stacking energy: -661.523 Base-Backbone interact. energy: -2.709 local terms energy: -631.392680 where: bonds (distance) C4'-P energy: -100.771 bonds (distance) P-C4' energy: -117.562 flat angles C4'-P-C4' energy: -136.518 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -181.829 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2136.915150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.915150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.326137 (E_RNA) where: Base-Base interactions energy: -1525.085 where: short stacking energy: -645.847 Base-Backbone interact. energy: -1.882 local terms energy: -618.359013 where: bonds (distance) C4'-P energy: -102.698 bonds (distance) P-C4' energy: -120.579 flat angles C4'-P-C4' energy: -127.163 flat angles P-C4'-P energy: -90.931 tors. eta vs tors. theta energy: -176.988 Dist. restrs. and SS energy: 8.411 (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: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2096.360361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.360361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.832652 (E_RNA) where: Base-Base interactions energy: -1513.585 where: short stacking energy: -626.032 Base-Backbone interact. energy: -2.143 local terms energy: -587.104401 where: bonds (distance) C4'-P energy: -105.283 bonds (distance) P-C4' energy: -83.907 flat angles C4'-P-C4' energy: -129.543 flat angles P-C4'-P energy: -79.447 tors. eta vs tors. theta energy: -188.924 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -2029.288805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.288805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.012397 (E_RNA) where: Base-Base interactions energy: -1460.073 where: short stacking energy: -596.255 Base-Backbone interact. energy: -2.042 local terms energy: -573.896752 where: bonds (distance) C4'-P energy: -106.302 bonds (distance) P-C4' energy: -105.485 flat angles C4'-P-C4' energy: -112.949 flat angles P-C4'-P energy: -69.022 tors. eta vs tors. theta energy: -180.139 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2575.628512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.628512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.427852 (E_RNA) where: Base-Base interactions energy: -1844.381 where: short stacking energy: -759.376 Base-Backbone interact. energy: -2.618 local terms energy: -733.429503 where: bonds (distance) C4'-P energy: -125.714 bonds (distance) P-C4' energy: -132.134 flat angles C4'-P-C4' energy: -153.383 flat angles P-C4'-P energy: -104.356 tors. eta vs tors. theta energy: -217.842 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2542.918458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.918458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.463242 (E_RNA) where: Base-Base interactions energy: -1805.836 where: short stacking energy: -737.474 Base-Backbone interact. energy: -3.280 local terms energy: -736.348003 where: bonds (distance) C4'-P energy: -133.611 bonds (distance) P-C4' energy: -127.999 flat angles C4'-P-C4' energy: -158.586 flat angles P-C4'-P energy: -104.180 tors. eta vs tors. theta energy: -211.972 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2448.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.117834 (E_RNA) where: Base-Base interactions energy: -1743.963 where: short stacking energy: -730.971 Base-Backbone interact. energy: -0.852 local terms energy: -706.303194 where: bonds (distance) C4'-P energy: -133.182 bonds (distance) P-C4' energy: -126.129 flat angles C4'-P-C4' energy: -148.151 flat angles P-C4'-P energy: -91.880 tors. eta vs tors. theta energy: -206.961 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2404.145229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.145229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.681529 (E_RNA) where: Base-Base interactions energy: -1742.082 where: short stacking energy: -728.488 Base-Backbone interact. energy: -2.818 local terms energy: -662.781867 where: bonds (distance) C4'-P energy: -124.522 bonds (distance) P-C4' energy: -105.478 flat angles C4'-P-C4' energy: -140.998 flat angles P-C4'-P energy: -84.912 tors. eta vs tors. theta energy: -206.872 Dist. restrs. and SS energy: 3.536 (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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2373.476036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.476036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.483524 (E_RNA) where: Base-Base interactions energy: -1723.039 where: short stacking energy: -706.408 Base-Backbone interact. energy: -1.287 local terms energy: -653.157324 where: bonds (distance) C4'-P energy: -93.681 bonds (distance) P-C4' energy: -128.695 flat angles C4'-P-C4' energy: -147.968 flat angles P-C4'-P energy: -81.982 tors. eta vs tors. theta energy: -200.831 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2310.234854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.234854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.329154 (E_RNA) where: Base-Base interactions energy: -1680.115 where: short stacking energy: -680.811 Base-Backbone interact. energy: -0.170 local terms energy: -632.044408 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -111.471 flat angles C4'-P-C4' energy: -133.294 flat angles P-C4'-P energy: -79.472 tors. eta vs tors. theta energy: -189.892 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2232.953264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.953264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.125937 (E_RNA) where: Base-Base interactions energy: -1617.078 where: short stacking energy: -664.326 Base-Backbone interact. energy: -0.079 local terms energy: -621.968107 where: bonds (distance) C4'-P energy: -90.290 bonds (distance) P-C4' energy: -98.634 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -102.795 tors. eta vs tors. theta energy: -187.737 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2105.974525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.974525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.329366 (E_RNA) where: Base-Base interactions energy: -1545.987 where: short stacking energy: -628.900 Base-Backbone interact. energy: -1.215 local terms energy: -567.126925 where: bonds (distance) C4'-P energy: -101.557 bonds (distance) P-C4' energy: -93.445 flat angles C4'-P-C4' energy: -130.686 flat angles P-C4'-P energy: -70.322 tors. eta vs tors. theta energy: -171.117 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2068.183817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.183817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.605142 (E_RNA) where: Base-Base interactions energy: -1507.916 where: short stacking energy: -610.305 Base-Backbone interact. energy: -1.399 local terms energy: -566.289741 where: bonds (distance) C4'-P energy: -103.905 bonds (distance) P-C4' energy: -98.349 flat angles C4'-P-C4' energy: -124.956 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -171.089 Dist. restrs. and SS energy: 7.421 (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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1980.705759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.705759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.373056 (E_RNA) where: Base-Base interactions energy: -1465.966 where: short stacking energy: -579.343 Base-Backbone interact. energy: 4.326 local terms energy: -525.732895 where: bonds (distance) C4'-P energy: -84.786 bonds (distance) P-C4' energy: -98.186 flat angles C4'-P-C4' energy: -106.813 flat angles P-C4'-P energy: -72.800 tors. eta vs tors. theta energy: -163.148 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2559.362961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.362961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.455869 (E_RNA) where: Base-Base interactions energy: -1833.912 where: short stacking energy: -740.857 Base-Backbone interact. energy: -3.971 local terms energy: -724.572637 where: bonds (distance) C4'-P energy: -116.648 bonds (distance) P-C4' energy: -134.777 flat angles C4'-P-C4' energy: -149.989 flat angles P-C4'-P energy: -107.380 tors. eta vs tors. theta energy: -215.779 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2518.497440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.497440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.236863 (E_RNA) where: Base-Base interactions energy: -1807.784 where: short stacking energy: -755.806 Base-Backbone interact. energy: -3.523 local terms energy: -709.929593 where: bonds (distance) C4'-P energy: -119.558 bonds (distance) P-C4' energy: -125.215 flat angles C4'-P-C4' energy: -153.503 flat angles P-C4'-P energy: -90.679 tors. eta vs tors. theta energy: -220.975 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2485.435002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.435002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.970696 (E_RNA) where: Base-Base interactions energy: -1799.090 where: short stacking energy: -730.401 Base-Backbone interact. energy: -1.140 local terms energy: -689.741235 where: bonds (distance) C4'-P energy: -120.254 bonds (distance) P-C4' energy: -125.013 flat angles C4'-P-C4' energy: -138.823 flat angles P-C4'-P energy: -95.438 tors. eta vs tors. theta energy: -210.213 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2425.296393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.296393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.505103 (E_RNA) where: Base-Base interactions energy: -1734.348 where: short stacking energy: -705.490 Base-Backbone interact. energy: -3.701 local terms energy: -691.455458 where: bonds (distance) C4'-P energy: -122.066 bonds (distance) P-C4' energy: -118.410 flat angles C4'-P-C4' energy: -149.510 flat angles P-C4'-P energy: -85.840 tors. eta vs tors. theta energy: -215.629 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2385.410291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.410291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.043144 (E_RNA) where: Base-Base interactions energy: -1698.632 where: short stacking energy: -714.664 Base-Backbone interact. energy: -2.621 local terms energy: -687.790200 where: bonds (distance) C4'-P energy: -111.932 bonds (distance) P-C4' energy: -119.053 flat angles C4'-P-C4' energy: -149.015 flat angles P-C4'-P energy: -96.725 tors. eta vs tors. theta energy: -211.065 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2328.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.632707 (E_RNA) where: Base-Base interactions energy: -1662.774 where: short stacking energy: -709.530 Base-Backbone interact. energy: -3.215 local terms energy: -664.643634 where: bonds (distance) C4'-P energy: -101.410 bonds (distance) P-C4' energy: -131.222 flat angles C4'-P-C4' energy: -145.524 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -202.096 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: 259 Temperature: 1.200000 Total energy: -2203.562414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.562414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.891430 (E_RNA) where: Base-Base interactions energy: -1582.319 where: short stacking energy: -633.052 Base-Backbone interact. energy: -2.507 local terms energy: -625.064993 where: bonds (distance) C4'-P energy: -103.685 bonds (distance) P-C4' energy: -111.181 flat angles C4'-P-C4' energy: -133.351 flat angles P-C4'-P energy: -89.987 tors. eta vs tors. theta energy: -186.861 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2183.191963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.191963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.626789 (E_RNA) where: Base-Base interactions energy: -1586.135 where: short stacking energy: -652.505 Base-Backbone interact. energy: 4.556 local terms energy: -606.047756 where: bonds (distance) C4'-P energy: -123.875 bonds (distance) P-C4' energy: -103.957 flat angles C4'-P-C4' energy: -121.128 flat angles P-C4'-P energy: -76.792 tors. eta vs tors. theta energy: -180.296 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2042.042320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.042320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.033631 (E_RNA) where: Base-Base interactions energy: -1505.586 where: short stacking energy: -595.942 Base-Backbone interact. energy: -1.302 local terms energy: -545.144934 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -110.074 flat angles C4'-P-C4' energy: -125.217 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -170.767 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1988.214589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.214589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.454439 (E_RNA) where: Base-Base interactions energy: -1434.605 where: short stacking energy: -565.673 Base-Backbone interact. energy: 2.216 local terms energy: -563.065704 where: bonds (distance) C4'-P energy: -89.814 bonds (distance) P-C4' energy: -111.466 flat angles C4'-P-C4' energy: -125.413 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -167.900 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2560.160958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.160958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.683118 (E_RNA) where: Base-Base interactions energy: -1816.116 where: short stacking energy: -724.761 Base-Backbone interact. energy: -0.493 local terms energy: -748.073936 where: bonds (distance) C4'-P energy: -129.448 bonds (distance) P-C4' energy: -134.616 flat angles C4'-P-C4' energy: -153.345 flat angles P-C4'-P energy: -115.849 tors. eta vs tors. theta energy: -214.817 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2533.026676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.026676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.997060 (E_RNA) where: Base-Base interactions energy: -1805.848 where: short stacking energy: -746.451 Base-Backbone interact. energy: -2.325 local terms energy: -726.823897 where: bonds (distance) C4'-P energy: -133.288 bonds (distance) P-C4' energy: -127.453 flat angles C4'-P-C4' energy: -143.285 flat angles P-C4'-P energy: -102.757 tors. eta vs tors. theta energy: -220.041 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2496.805178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.805178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.163623 (E_RNA) where: Base-Base interactions energy: -1786.588 where: short stacking energy: -734.050 Base-Backbone interact. energy: -3.788 local terms energy: -709.787739 where: bonds (distance) C4'-P energy: -128.382 bonds (distance) P-C4' energy: -123.822 flat angles C4'-P-C4' energy: -139.673 flat angles P-C4'-P energy: -97.588 tors. eta vs tors. theta energy: -220.323 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2423.399954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.399954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.991276 (E_RNA) where: Base-Base interactions energy: -1734.038 where: short stacking energy: -702.323 Base-Backbone interact. energy: -0.665 local terms energy: -692.287995 where: bonds (distance) C4'-P energy: -117.838 bonds (distance) P-C4' energy: -130.899 flat angles C4'-P-C4' energy: -150.727 flat angles P-C4'-P energy: -101.771 tors. eta vs tors. theta energy: -191.053 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2356.202433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.202433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.484605 (E_RNA) where: Base-Base interactions energy: -1714.788 where: short stacking energy: -686.717 Base-Backbone interact. energy: -2.055 local terms energy: -643.641385 where: bonds (distance) C4'-P energy: -113.932 bonds (distance) P-C4' energy: -96.479 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -87.172 tors. eta vs tors. theta energy: -203.014 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2297.149792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.149792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.662657 (E_RNA) where: Base-Base interactions energy: -1649.696 where: short stacking energy: -668.996 Base-Backbone interact. energy: -3.182 local terms energy: -646.784418 where: bonds (distance) C4'-P energy: -109.289 bonds (distance) P-C4' energy: -117.544 flat angles C4'-P-C4' energy: -126.925 flat angles P-C4'-P energy: -91.822 tors. eta vs tors. theta energy: -201.204 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2202.381412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.381412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.015572 (E_RNA) where: Base-Base interactions energy: -1563.771 where: short stacking energy: -635.662 Base-Backbone interact. energy: 4.681 local terms energy: -649.925540 where: bonds (distance) C4'-P energy: -117.203 bonds (distance) P-C4' energy: -109.103 flat angles C4'-P-C4' energy: -137.345 flat angles P-C4'-P energy: -93.219 tors. eta vs tors. theta energy: -193.056 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2160.857971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.857971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.153357 (E_RNA) where: Base-Base interactions energy: -1604.113 where: short stacking energy: -670.780 Base-Backbone interact. energy: -2.429 local terms energy: -557.611505 where: bonds (distance) C4'-P energy: -89.835 bonds (distance) P-C4' energy: -88.334 flat angles C4'-P-C4' energy: -115.820 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -186.170 Dist. restrs. and SS energy: 3.295 (S_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: -2036.325035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.325035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.105445 (E_RNA) where: Base-Base interactions energy: -1475.538 where: short stacking energy: -582.395 Base-Backbone interact. energy: -1.143 local terms energy: -566.423818 where: bonds (distance) C4'-P energy: -92.884 bonds (distance) P-C4' energy: -101.881 flat angles C4'-P-C4' energy: -124.290 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -170.083 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -2008.927765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.927765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.086678 (E_RNA) where: Base-Base interactions energy: -1487.384 where: short stacking energy: -592.153 Base-Backbone interact. energy: 0.238 local terms energy: -532.940882 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -82.026 flat angles C4'-P-C4' energy: -115.285 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -168.587 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2597.302078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.302078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.933457 (E_RNA) where: Base-Base interactions energy: -1849.477 where: short stacking energy: -772.652 Base-Backbone interact. energy: -2.388 local terms energy: -747.068020 where: bonds (distance) C4'-P energy: -128.568 bonds (distance) P-C4' energy: -135.495 flat angles C4'-P-C4' energy: -152.908 flat angles P-C4'-P energy: -105.512 tors. eta vs tors. theta energy: -224.584 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2553.807508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.807508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.097252 (E_RNA) where: Base-Base interactions energy: -1810.697 where: short stacking energy: -764.099 Base-Backbone interact. energy: -0.554 local terms energy: -744.845384 where: bonds (distance) C4'-P energy: -123.837 bonds (distance) P-C4' energy: -131.464 flat angles C4'-P-C4' energy: -158.423 flat angles P-C4'-P energy: -108.668 tors. eta vs tors. theta energy: -222.454 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2462.813417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.813417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.541571 (E_RNA) where: Base-Base interactions energy: -1753.395 where: short stacking energy: -702.555 Base-Backbone interact. energy: -4.826 local terms energy: -707.320345 where: bonds (distance) C4'-P energy: -143.000 bonds (distance) P-C4' energy: -121.374 flat angles C4'-P-C4' energy: -135.895 flat angles P-C4'-P energy: -100.817 tors. eta vs tors. theta energy: -206.234 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2401.142074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.142074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.030980 (E_RNA) where: Base-Base interactions energy: -1735.142 where: short stacking energy: -684.168 Base-Backbone interact. energy: 0.847 local terms energy: -669.736220 where: bonds (distance) C4'-P energy: -118.002 bonds (distance) P-C4' energy: -116.335 flat angles C4'-P-C4' energy: -149.560 flat angles P-C4'-P energy: -90.590 tors. eta vs tors. theta energy: -195.249 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2381.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.000089 (E_RNA) where: Base-Base interactions energy: -1726.246 where: short stacking energy: -690.491 Base-Backbone interact. energy: 0.566 local terms energy: -659.320999 where: bonds (distance) C4'-P energy: -100.479 bonds (distance) P-C4' energy: -119.835 flat angles C4'-P-C4' energy: -142.406 flat angles P-C4'-P energy: -98.124 tors. eta vs tors. theta energy: -198.476 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2260.799444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.799444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.407454 (E_RNA) where: Base-Base interactions energy: -1624.815 where: short stacking energy: -677.355 Base-Backbone interact. energy: 0.608 local terms energy: -639.199685 where: bonds (distance) C4'-P energy: -96.803 bonds (distance) P-C4' energy: -121.021 flat angles C4'-P-C4' energy: -142.594 flat angles P-C4'-P energy: -91.138 tors. eta vs tors. theta energy: -187.644 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2255.430928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.430928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.780548 (E_RNA) where: Base-Base interactions energy: -1612.339 where: short stacking energy: -682.363 Base-Backbone interact. energy: -1.068 local terms energy: -646.373667 where: bonds (distance) C4'-P energy: -113.730 bonds (distance) P-C4' energy: -106.092 flat angles C4'-P-C4' energy: -145.058 flat angles P-C4'-P energy: -82.793 tors. eta vs tors. theta energy: -198.700 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2168.140705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.140705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.278294 (E_RNA) where: Base-Base interactions energy: -1570.048 where: short stacking energy: -643.144 Base-Backbone interact. energy: 0.043 local terms energy: -605.273580 where: bonds (distance) C4'-P energy: -100.280 bonds (distance) P-C4' energy: -103.183 flat angles C4'-P-C4' energy: -128.871 flat angles P-C4'-P energy: -79.644 tors. eta vs tors. theta energy: -193.296 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2067.082041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.082041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.247465 (E_RNA) where: Base-Base interactions energy: -1495.225 where: short stacking energy: -604.606 Base-Backbone interact. energy: -0.020 local terms energy: -580.002605 where: bonds (distance) C4'-P energy: -93.109 bonds (distance) P-C4' energy: -104.575 flat angles C4'-P-C4' energy: -127.488 flat angles P-C4'-P energy: -77.230 tors. eta vs tors. theta energy: -177.600 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -2022.129130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.129130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.926278 (E_RNA) where: Base-Base interactions energy: -1473.799 where: short stacking energy: -598.720 Base-Backbone interact. energy: -2.362 local terms energy: -562.765371 where: bonds (distance) C4'-P energy: -86.688 bonds (distance) P-C4' energy: -104.998 flat angles C4'-P-C4' energy: -114.207 flat angles P-C4'-P energy: -81.369 tors. eta vs tors. theta energy: -175.503 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2568.179046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.179046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.592356 (E_RNA) where: Base-Base interactions energy: -1817.888 where: short stacking energy: -755.042 Base-Backbone interact. energy: 1.207 local terms energy: -753.912202 where: bonds (distance) C4'-P energy: -137.503 bonds (distance) P-C4' energy: -120.269 flat angles C4'-P-C4' energy: -164.076 flat angles P-C4'-P energy: -107.187 tors. eta vs tors. theta energy: -224.877 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2539.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.100512 (E_RNA) where: Base-Base interactions energy: -1793.151 where: short stacking energy: -746.465 Base-Backbone interact. energy: 2.409 local terms energy: -752.357805 where: bonds (distance) C4'-P energy: -141.666 bonds (distance) P-C4' energy: -131.588 flat angles C4'-P-C4' energy: -151.167 flat angles P-C4'-P energy: -104.371 tors. eta vs tors. theta energy: -223.565 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2491.234463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.234463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.677590 (E_RNA) where: Base-Base interactions energy: -1792.533 where: short stacking energy: -733.792 Base-Backbone interact. energy: -2.561 local terms energy: -697.583098 where: bonds (distance) C4'-P energy: -132.700 bonds (distance) P-C4' energy: -127.267 flat angles C4'-P-C4' energy: -143.139 flat angles P-C4'-P energy: -84.132 tors. eta vs tors. theta energy: -210.345 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2417.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.193632 (E_RNA) where: Base-Base interactions energy: -1744.595 where: short stacking energy: -703.632 Base-Backbone interact. energy: -0.170 local terms energy: -676.428689 where: bonds (distance) C4'-P energy: -121.984 bonds (distance) P-C4' energy: -111.564 flat angles C4'-P-C4' energy: -142.774 flat angles P-C4'-P energy: -95.683 tors. eta vs tors. theta energy: -204.424 Dist. restrs. and SS energy: 3.835 (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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2368.832901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.832901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.447554 (E_RNA) where: Base-Base interactions energy: -1703.762 where: short stacking energy: -699.389 Base-Backbone interact. energy: 8.322 local terms energy: -678.006614 where: bonds (distance) C4'-P energy: -120.649 bonds (distance) P-C4' energy: -109.393 flat angles C4'-P-C4' energy: -144.740 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -211.852 Dist. restrs. and SS energy: 4.615 (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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2275.225894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.225894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.638335 (E_RNA) where: Base-Base interactions energy: -1642.860 where: short stacking energy: -657.714 Base-Backbone interact. energy: -1.856 local terms energy: -632.922051 where: bonds (distance) C4'-P energy: -102.547 bonds (distance) P-C4' energy: -103.593 flat angles C4'-P-C4' energy: -138.734 flat angles P-C4'-P energy: -104.055 tors. eta vs tors. theta energy: -183.993 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2224.669747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.669747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.055844 (E_RNA) where: Base-Base interactions energy: -1615.077 where: short stacking energy: -647.542 Base-Backbone interact. energy: -1.119 local terms energy: -613.860272 where: bonds (distance) C4'-P energy: -91.564 bonds (distance) P-C4' energy: -110.739 flat angles C4'-P-C4' energy: -135.840 flat angles P-C4'-P energy: -80.224 tors. eta vs tors. theta energy: -195.493 Dist. restrs. and SS energy: 5.386 (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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2191.678282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.678282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.243142 (E_RNA) where: Base-Base interactions energy: -1595.169 where: short stacking energy: -630.275 Base-Backbone interact. energy: 1.293 local terms energy: -603.367331 where: bonds (distance) C4'-P energy: -110.329 bonds (distance) P-C4' energy: -121.470 flat angles C4'-P-C4' energy: -123.172 flat angles P-C4'-P energy: -73.919 tors. eta vs tors. theta energy: -174.478 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2072.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.584026 (E_RNA) where: Base-Base interactions energy: -1486.248 where: short stacking energy: -608.260 Base-Backbone interact. energy: -3.371 local terms energy: -594.964624 where: bonds (distance) C4'-P energy: -92.970 bonds (distance) P-C4' energy: -103.295 flat angles C4'-P-C4' energy: -130.202 flat angles P-C4'-P energy: -78.903 tors. eta vs tors. theta energy: -189.595 Dist. restrs. and SS energy: 11.588 (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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1963.330043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.330043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.145423 (E_RNA) where: Base-Base interactions energy: -1425.593 where: short stacking energy: -564.422 Base-Backbone interact. energy: 0.047 local terms energy: -547.598896 where: bonds (distance) C4'-P energy: -103.780 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -107.105 flat angles P-C4'-P energy: -61.780 tors. eta vs tors. theta energy: -163.713 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2575.646644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.646644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.025272 (E_RNA) where: Base-Base interactions energy: -1824.258 where: short stacking energy: -756.390 Base-Backbone interact. energy: -3.473 local terms energy: -752.294194 where: bonds (distance) C4'-P energy: -124.312 bonds (distance) P-C4' energy: -138.471 flat angles C4'-P-C4' energy: -156.203 flat angles P-C4'-P energy: -109.580 tors. eta vs tors. theta energy: -223.729 Dist. restrs. and SS energy: 4.379 (S_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: 263 Temperature: 0.950000 Total energy: -2538.057349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.057349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.662482 (E_RNA) where: Base-Base interactions energy: -1823.055 where: short stacking energy: -747.413 Base-Backbone interact. energy: -0.679 local terms energy: -715.928545 where: bonds (distance) C4'-P energy: -129.077 bonds (distance) P-C4' energy: -126.754 flat angles C4'-P-C4' energy: -149.605 flat angles P-C4'-P energy: -95.708 tors. eta vs tors. theta energy: -214.785 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2467.056652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.056652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.435689 (E_RNA) where: Base-Base interactions energy: -1784.081 where: short stacking energy: -729.805 Base-Backbone interact. energy: -3.799 local terms energy: -682.555111 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -109.249 flat angles C4'-P-C4' energy: -137.871 flat angles P-C4'-P energy: -98.191 tors. eta vs tors. theta energy: -215.477 Dist. restrs. and SS energy: 3.379 (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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2427.609533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.708841 (E_RNA) where: Base-Base interactions energy: -1750.995 where: short stacking energy: -734.627 Base-Backbone interact. energy: -2.368 local terms energy: -677.346117 where: bonds (distance) C4'-P energy: -110.765 bonds (distance) P-C4' energy: -110.732 flat angles C4'-P-C4' energy: -148.507 flat angles P-C4'-P energy: -92.600 tors. eta vs tors. theta energy: -214.743 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2360.902694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.902694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.473103 (E_RNA) where: Base-Base interactions energy: -1700.472 where: short stacking energy: -682.416 Base-Backbone interact. energy: -2.613 local terms energy: -660.388214 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -131.585 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -204.887 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2281.799576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.799576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.867414 (E_RNA) where: Base-Base interactions energy: -1642.389 where: short stacking energy: -653.315 Base-Backbone interact. energy: -2.088 local terms energy: -640.390186 where: bonds (distance) C4'-P energy: -103.295 bonds (distance) P-C4' energy: -113.960 flat angles C4'-P-C4' energy: -131.011 flat angles P-C4'-P energy: -93.764 tors. eta vs tors. theta energy: -198.361 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2238.754322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.754322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.855024 (E_RNA) where: Base-Base interactions energy: -1624.337 where: short stacking energy: -685.025 Base-Backbone interact. energy: -4.087 local terms energy: -613.431506 where: bonds (distance) C4'-P energy: -88.801 bonds (distance) P-C4' energy: -100.929 flat angles C4'-P-C4' energy: -142.359 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -188.541 Dist. restrs. and SS energy: 3.101 (S_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: 263 Temperature: 1.250000 Total energy: -2192.496342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.496342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.631634 (E_RNA) where: Base-Base interactions energy: -1585.992 where: short stacking energy: -636.927 Base-Backbone interact. energy: -0.200 local terms energy: -609.440103 where: bonds (distance) C4'-P energy: -94.393 bonds (distance) P-C4' energy: -118.827 flat angles C4'-P-C4' energy: -134.461 flat angles P-C4'-P energy: -82.048 tors. eta vs tors. theta energy: -179.711 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2097.960852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.960852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.262099 (E_RNA) where: Base-Base interactions energy: -1520.380 where: short stacking energy: -606.626 Base-Backbone interact. energy: 1.272 local terms energy: -590.154022 where: bonds (distance) C4'-P energy: -84.113 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -133.428 flat angles P-C4'-P energy: -75.233 tors. eta vs tors. theta energy: -183.864 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -2012.189759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.189759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.640753 (E_RNA) where: Base-Base interactions energy: -1466.255 where: short stacking energy: -587.856 Base-Backbone interact. energy: -0.056 local terms energy: -553.329984 where: bonds (distance) C4'-P energy: -105.874 bonds (distance) P-C4' energy: -91.082 flat angles C4'-P-C4' energy: -116.222 flat angles P-C4'-P energy: -74.013 tors. eta vs tors. theta energy: -166.140 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2588.127365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.127365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.144993 (E_RNA) where: Base-Base interactions energy: -1860.204 where: short stacking energy: -758.108 Base-Backbone interact. energy: 0.283 local terms energy: -731.223189 where: bonds (distance) C4'-P energy: -125.010 bonds (distance) P-C4' energy: -117.830 flat angles C4'-P-C4' energy: -158.336 flat angles P-C4'-P energy: -107.392 tors. eta vs tors. theta energy: -222.656 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2542.922710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.922710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.549657 (E_RNA) where: Base-Base interactions energy: -1814.122 where: short stacking energy: -744.602 Base-Backbone interact. energy: -0.619 local terms energy: -730.808841 where: bonds (distance) C4'-P energy: -134.185 bonds (distance) P-C4' energy: -132.640 flat angles C4'-P-C4' energy: -148.513 flat angles P-C4'-P energy: -108.986 tors. eta vs tors. theta energy: -206.484 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2460.227843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.485293 (E_RNA) where: Base-Base interactions energy: -1759.700 where: short stacking energy: -731.363 Base-Backbone interact. energy: -1.216 local terms energy: -702.569473 where: bonds (distance) C4'-P energy: -112.426 bonds (distance) P-C4' energy: -115.597 flat angles C4'-P-C4' energy: -150.837 flat angles P-C4'-P energy: -104.833 tors. eta vs tors. theta energy: -218.877 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2400.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.728016 (E_RNA) where: Base-Base interactions energy: -1743.257 where: short stacking energy: -703.376 Base-Backbone interact. energy: 0.480 local terms energy: -660.951180 where: bonds (distance) C4'-P energy: -108.236 bonds (distance) P-C4' energy: -112.231 flat angles C4'-P-C4' energy: -142.834 flat angles P-C4'-P energy: -93.357 tors. eta vs tors. theta energy: -204.294 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2376.011459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.011459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.313458 (E_RNA) where: Base-Base interactions energy: -1731.241 where: short stacking energy: -718.996 Base-Backbone interact. energy: -2.745 local terms energy: -648.327715 where: bonds (distance) C4'-P energy: -101.394 bonds (distance) P-C4' energy: -111.611 flat angles C4'-P-C4' energy: -138.195 flat angles P-C4'-P energy: -99.824 tors. eta vs tors. theta energy: -197.303 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2330.877989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.877989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.932047 (E_RNA) where: Base-Base interactions energy: -1677.522 where: short stacking energy: -672.234 Base-Backbone interact. energy: 0.188 local terms energy: -655.598244 where: bonds (distance) C4'-P energy: -106.116 bonds (distance) P-C4' energy: -136.240 flat angles C4'-P-C4' energy: -128.078 flat angles P-C4'-P energy: -87.412 tors. eta vs tors. theta energy: -197.752 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2231.966584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.966584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.655612 (E_RNA) where: Base-Base interactions energy: -1628.570 where: short stacking energy: -655.287 Base-Backbone interact. energy: 2.201 local terms energy: -609.286677 where: bonds (distance) C4'-P energy: -106.737 bonds (distance) P-C4' energy: -105.903 flat angles C4'-P-C4' energy: -119.924 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -185.574 Dist. restrs. and SS energy: 3.689 (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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2188.723107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.723107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.700302 (E_RNA) where: Base-Base interactions energy: -1583.770 where: short stacking energy: -617.694 Base-Backbone interact. energy: 0.688 local terms energy: -609.618950 where: bonds (distance) C4'-P energy: -120.641 bonds (distance) P-C4' energy: -113.754 flat angles C4'-P-C4' energy: -114.939 flat angles P-C4'-P energy: -80.134 tors. eta vs tors. theta energy: -180.151 Dist. restrs. and SS energy: 3.977 (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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2153.551804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.551804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.395842 (E_RNA) where: Base-Base interactions energy: -1557.933 where: short stacking energy: -642.759 Base-Backbone interact. energy: -2.463 local terms energy: -597.000726 where: bonds (distance) C4'-P energy: -115.591 bonds (distance) P-C4' energy: -94.743 flat angles C4'-P-C4' energy: -123.501 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -184.204 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -2053.760344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.760344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.033404 (E_RNA) where: Base-Base interactions energy: -1522.102 where: short stacking energy: -615.903 Base-Backbone interact. energy: 7.064 local terms energy: -547.995251 where: bonds (distance) C4'-P energy: -92.418 bonds (distance) P-C4' energy: -109.017 flat angles C4'-P-C4' energy: -119.285 flat angles P-C4'-P energy: -57.251 tors. eta vs tors. theta energy: -170.025 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2576.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.142825 (E_RNA) where: Base-Base interactions energy: -1848.543 where: short stacking energy: -761.569 Base-Backbone interact. energy: -4.461 local terms energy: -727.138615 where: bonds (distance) C4'-P energy: -115.888 bonds (distance) P-C4' energy: -131.493 flat angles C4'-P-C4' energy: -153.233 flat angles P-C4'-P energy: -102.382 tors. eta vs tors. theta energy: -224.143 Dist. restrs. and SS energy: 3.226 (S_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: 265 Temperature: 0.950000 Total energy: -2538.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.029439 (E_RNA) where: Base-Base interactions energy: -1834.662 where: short stacking energy: -754.768 Base-Backbone interact. energy: -1.288 local terms energy: -704.079124 where: bonds (distance) C4'-P energy: -125.863 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -150.131 flat angles P-C4'-P energy: -91.030 tors. eta vs tors. theta energy: -215.242 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2452.134863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.134863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.356398 (E_RNA) where: Base-Base interactions energy: -1744.161 where: short stacking energy: -709.926 Base-Backbone interact. energy: -1.544 local terms energy: -709.651784 where: bonds (distance) C4'-P energy: -136.041 bonds (distance) P-C4' energy: -117.480 flat angles C4'-P-C4' energy: -141.387 flat angles P-C4'-P energy: -102.952 tors. eta vs tors. theta energy: -211.792 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2422.632728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.632728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.973345 (E_RNA) where: Base-Base interactions energy: -1747.787 where: short stacking energy: -728.014 Base-Backbone interact. energy: -0.536 local terms energy: -678.650411 where: bonds (distance) C4'-P energy: -130.691 bonds (distance) P-C4' energy: -101.078 flat angles C4'-P-C4' energy: -136.237 flat angles P-C4'-P energy: -95.061 tors. eta vs tors. theta energy: -215.584 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2392.259151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.259151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.529839 (E_RNA) where: Base-Base interactions energy: -1725.394 where: short stacking energy: -697.294 Base-Backbone interact. energy: 0.483 local terms energy: -670.618881 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -126.081 flat angles C4'-P-C4' energy: -143.056 flat angles P-C4'-P energy: -73.676 tors. eta vs tors. theta energy: -211.986 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2269.473498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.975958 (E_RNA) where: Base-Base interactions energy: -1618.926 where: short stacking energy: -667.882 Base-Backbone interact. energy: 0.685 local terms energy: -655.735086 where: bonds (distance) C4'-P energy: -109.161 bonds (distance) P-C4' energy: -123.097 flat angles C4'-P-C4' energy: -140.976 flat angles P-C4'-P energy: -86.516 tors. eta vs tors. theta energy: -195.985 Dist. restrs. and SS energy: 4.502 (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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2241.255736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.255736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.960915 (E_RNA) where: Base-Base interactions energy: -1607.652 where: short stacking energy: -658.222 Base-Backbone interact. energy: -1.659 local terms energy: -634.649797 where: bonds (distance) C4'-P energy: -109.060 bonds (distance) P-C4' energy: -106.257 flat angles C4'-P-C4' energy: -140.511 flat angles P-C4'-P energy: -81.496 tors. eta vs tors. theta energy: -197.325 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2206.119309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.119309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.412472 (E_RNA) where: Base-Base interactions energy: -1591.448 where: short stacking energy: -654.027 Base-Backbone interact. energy: 2.713 local terms energy: -621.677182 where: bonds (distance) C4'-P energy: -103.742 bonds (distance) P-C4' energy: -103.736 flat angles C4'-P-C4' energy: -134.174 flat angles P-C4'-P energy: -82.195 tors. eta vs tors. theta energy: -197.830 Dist. restrs. and SS energy: 4.293 (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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2119.752801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.752801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.970799 (E_RNA) where: Base-Base interactions energy: -1543.848 where: short stacking energy: -631.635 Base-Backbone interact. energy: -0.994 local terms energy: -584.129128 where: bonds (distance) C4'-P energy: -102.825 bonds (distance) P-C4' energy: -102.398 flat angles C4'-P-C4' energy: -109.144 flat angles P-C4'-P energy: -84.150 tors. eta vs tors. theta energy: -185.612 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -2042.453606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.453606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.529160 (E_RNA) where: Base-Base interactions energy: -1482.598 where: short stacking energy: -588.281 Base-Backbone interact. energy: 6.364 local terms energy: -575.295296 where: bonds (distance) C4'-P energy: -85.185 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -122.373 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -177.218 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2569.285781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.285781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.323874 (E_RNA) where: Base-Base interactions energy: -1818.973 where: short stacking energy: -762.581 Base-Backbone interact. energy: -2.495 local terms energy: -750.855362 where: bonds (distance) C4'-P energy: -126.979 bonds (distance) P-C4' energy: -140.196 flat angles C4'-P-C4' energy: -148.274 flat angles P-C4'-P energy: -107.366 tors. eta vs tors. theta energy: -228.040 Dist. restrs. and SS energy: 3.038 (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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2570.996651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.996651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.666280 (E_RNA) where: Base-Base interactions energy: -1835.831 where: short stacking energy: -764.723 Base-Backbone interact. energy: -2.942 local terms energy: -733.893080 where: bonds (distance) C4'-P energy: -111.218 bonds (distance) P-C4' energy: -127.596 flat angles C4'-P-C4' energy: -158.577 flat angles P-C4'-P energy: -113.535 tors. eta vs tors. theta energy: -222.967 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2461.096881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.096881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.057761 (E_RNA) where: Base-Base interactions energy: -1745.493 where: short stacking energy: -713.136 Base-Backbone interact. energy: -2.815 local terms energy: -716.749859 where: bonds (distance) C4'-P energy: -128.379 bonds (distance) P-C4' energy: -121.859 flat angles C4'-P-C4' energy: -151.234 flat angles P-C4'-P energy: -99.491 tors. eta vs tors. theta energy: -215.788 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2466.999323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.623993 (E_RNA) where: Base-Base interactions energy: -1762.479 where: short stacking energy: -753.130 Base-Backbone interact. energy: -1.948 local terms energy: -705.197006 where: bonds (distance) C4'-P energy: -105.338 bonds (distance) P-C4' energy: -125.475 flat angles C4'-P-C4' energy: -153.184 flat angles P-C4'-P energy: -110.030 tors. eta vs tors. theta energy: -211.170 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2413.827846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.976004 (E_RNA) where: Base-Base interactions energy: -1746.374 where: short stacking energy: -711.080 Base-Backbone interact. energy: 2.668 local terms energy: -674.270303 where: bonds (distance) C4'-P energy: -111.986 bonds (distance) P-C4' energy: -121.183 flat angles C4'-P-C4' energy: -139.848 flat angles P-C4'-P energy: -89.159 tors. eta vs tors. theta energy: -212.094 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2300.135715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.135715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.886512 (E_RNA) where: Base-Base interactions energy: -1669.269 where: short stacking energy: -703.943 Base-Backbone interact. energy: -2.433 local terms energy: -632.184018 where: bonds (distance) C4'-P energy: -107.290 bonds (distance) P-C4' energy: -108.913 flat angles C4'-P-C4' energy: -133.888 flat angles P-C4'-P energy: -86.695 tors. eta vs tors. theta energy: -195.398 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2224.398578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.398578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.042458 (E_RNA) where: Base-Base interactions energy: -1598.354 where: short stacking energy: -676.988 Base-Backbone interact. energy: -2.357 local terms energy: -627.331511 where: bonds (distance) C4'-P energy: -104.777 bonds (distance) P-C4' energy: -102.952 flat angles C4'-P-C4' energy: -127.355 flat angles P-C4'-P energy: -89.780 tors. eta vs tors. theta energy: -202.468 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2172.290663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.290663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.048578 (E_RNA) where: Base-Base interactions energy: -1548.504 where: short stacking energy: -615.565 Base-Backbone interact. energy: 3.613 local terms energy: -631.157507 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -103.118 flat angles C4'-P-C4' energy: -133.523 flat angles P-C4'-P energy: -95.999 tors. eta vs tors. theta energy: -194.248 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2134.175105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.175105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.705329 (E_RNA) where: Base-Base interactions energy: -1571.748 where: short stacking energy: -646.902 Base-Backbone interact. energy: -0.831 local terms energy: -568.126474 where: bonds (distance) C4'-P energy: -92.277 bonds (distance) P-C4' energy: -95.527 flat angles C4'-P-C4' energy: -124.165 flat angles P-C4'-P energy: -66.072 tors. eta vs tors. theta energy: -190.084 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -2000.207703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.207703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.451933 (E_RNA) where: Base-Base interactions energy: -1424.109 where: short stacking energy: -562.812 Base-Backbone interact. energy: -1.704 local terms energy: -578.639245 where: bonds (distance) C4'-P energy: -114.928 bonds (distance) P-C4' energy: -127.441 flat angles C4'-P-C4' energy: -109.649 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -160.096 Dist. restrs. and SS energy: 4.244 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2574.263895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.263895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.164823 (E_RNA) where: Base-Base interactions energy: -1836.986 where: short stacking energy: -756.497 Base-Backbone interact. energy: -1.904 local terms energy: -739.274810 where: bonds (distance) C4'-P energy: -132.608 bonds (distance) P-C4' energy: -134.524 flat angles C4'-P-C4' energy: -148.416 flat angles P-C4'-P energy: -104.916 tors. eta vs tors. theta energy: -218.811 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2537.286345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.286345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.862888 (E_RNA) where: Base-Base interactions energy: -1821.387 where: short stacking energy: -755.625 Base-Backbone interact. energy: -3.359 local terms energy: -714.116194 where: bonds (distance) C4'-P energy: -125.736 bonds (distance) P-C4' energy: -124.196 flat angles C4'-P-C4' energy: -149.726 flat angles P-C4'-P energy: -100.727 tors. eta vs tors. theta energy: -213.732 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2479.328115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.328115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.091522 (E_RNA) where: Base-Base interactions energy: -1754.167 where: short stacking energy: -730.781 Base-Backbone interact. energy: 1.023 local terms energy: -728.947714 where: bonds (distance) C4'-P energy: -133.973 bonds (distance) P-C4' energy: -128.857 flat angles C4'-P-C4' energy: -144.101 flat angles P-C4'-P energy: -101.811 tors. eta vs tors. theta energy: -220.205 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2410.376390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.376390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.198845 (E_RNA) where: Base-Base interactions energy: -1705.555 where: short stacking energy: -696.974 Base-Backbone interact. energy: 1.031 local terms energy: -709.675576 where: bonds (distance) C4'-P energy: -122.500 bonds (distance) P-C4' energy: -133.847 flat angles C4'-P-C4' energy: -148.617 flat angles P-C4'-P energy: -98.302 tors. eta vs tors. theta energy: -206.409 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2387.422346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.422346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.140982 (E_RNA) where: Base-Base interactions energy: -1716.458 where: short stacking energy: -699.447 Base-Backbone interact. energy: -3.058 local terms energy: -669.625816 where: bonds (distance) C4'-P energy: -103.617 bonds (distance) P-C4' energy: -117.728 flat angles C4'-P-C4' energy: -146.531 flat angles P-C4'-P energy: -101.598 tors. eta vs tors. theta energy: -200.152 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2292.457734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.457734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.186079 (E_RNA) where: Base-Base interactions energy: -1637.792 where: short stacking energy: -667.132 Base-Backbone interact. energy: -4.747 local terms energy: -656.647041 where: bonds (distance) C4'-P energy: -119.778 bonds (distance) P-C4' energy: -118.255 flat angles C4'-P-C4' energy: -141.033 flat angles P-C4'-P energy: -81.015 tors. eta vs tors. theta energy: -196.565 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2249.256220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.256220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.594634 (E_RNA) where: Base-Base interactions energy: -1615.775 where: short stacking energy: -686.335 Base-Backbone interact. energy: 0.726 local terms energy: -637.546132 where: bonds (distance) C4'-P energy: -95.161 bonds (distance) P-C4' energy: -115.904 flat angles C4'-P-C4' energy: -133.166 flat angles P-C4'-P energy: -83.588 tors. eta vs tors. theta energy: -209.727 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2198.864980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.864980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.572075 (E_RNA) where: Base-Base interactions energy: -1575.542 where: short stacking energy: -646.884 Base-Backbone interact. energy: 1.118 local terms energy: -629.147796 where: bonds (distance) C4'-P energy: -101.908 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -141.402 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -191.460 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2107.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.773793 (E_RNA) where: Base-Base interactions energy: -1499.372 where: short stacking energy: -612.514 Base-Backbone interact. energy: -3.070 local terms energy: -612.332342 where: bonds (distance) C4'-P energy: -101.974 bonds (distance) P-C4' energy: -116.743 flat angles C4'-P-C4' energy: -124.439 flat angles P-C4'-P energy: -82.855 tors. eta vs tors. theta energy: -186.322 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1972.224629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.224629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.898647 (E_RNA) where: Base-Base interactions energy: -1455.546 where: short stacking energy: -575.555 Base-Backbone interact. energy: 3.394 local terms energy: -529.746187 where: bonds (distance) C4'-P energy: -102.178 bonds (distance) P-C4' energy: -92.056 flat angles C4'-P-C4' energy: -118.367 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -163.448 Dist. restrs. and SS energy: 9.674 (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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2584.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.178390 (E_RNA) where: Base-Base interactions energy: -1839.483 where: short stacking energy: -739.042 Base-Backbone interact. energy: -1.783 local terms energy: -745.912042 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -133.939 flat angles C4'-P-C4' energy: -157.939 flat angles P-C4'-P energy: -109.750 tors. eta vs tors. theta energy: -216.749 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: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2555.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.464136 (E_RNA) where: Base-Base interactions energy: -1824.330 where: short stacking energy: -749.696 Base-Backbone interact. energy: -0.657 local terms energy: -733.477073 where: bonds (distance) C4'-P energy: -127.514 bonds (distance) P-C4' energy: -134.269 flat angles C4'-P-C4' energy: -155.072 flat angles P-C4'-P energy: -94.499 tors. eta vs tors. theta energy: -222.122 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2454.312159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.312159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.272603 (E_RNA) where: Base-Base interactions energy: -1737.086 where: short stacking energy: -723.713 Base-Backbone interact. energy: -1.237 local terms energy: -720.949715 where: bonds (distance) C4'-P energy: -129.879 bonds (distance) P-C4' energy: -120.208 flat angles C4'-P-C4' energy: -148.032 flat angles P-C4'-P energy: -104.933 tors. eta vs tors. theta energy: -217.897 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2399.558116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.558116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.028689 (E_RNA) where: Base-Base interactions energy: -1716.612 where: short stacking energy: -713.572 Base-Backbone interact. energy: -3.757 local terms energy: -682.660415 where: bonds (distance) C4'-P energy: -107.672 bonds (distance) P-C4' energy: -126.507 flat angles C4'-P-C4' energy: -151.814 flat angles P-C4'-P energy: -88.301 tors. eta vs tors. theta energy: -208.367 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2376.693573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.693573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.980839 (E_RNA) where: Base-Base interactions energy: -1712.061 where: short stacking energy: -715.781 Base-Backbone interact. energy: -1.897 local terms energy: -668.022474 where: bonds (distance) C4'-P energy: -118.901 bonds (distance) P-C4' energy: -119.635 flat angles C4'-P-C4' energy: -136.525 flat angles P-C4'-P energy: -83.106 tors. eta vs tors. theta energy: -209.856 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2279.640140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.640140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.484851 (E_RNA) where: Base-Base interactions energy: -1636.568 where: short stacking energy: -693.512 Base-Backbone interact. energy: -1.299 local terms energy: -648.618398 where: bonds (distance) C4'-P energy: -106.335 bonds (distance) P-C4' energy: -115.110 flat angles C4'-P-C4' energy: -136.927 flat angles P-C4'-P energy: -101.102 tors. eta vs tors. theta energy: -189.144 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2241.951406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.951406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.369005 (E_RNA) where: Base-Base interactions energy: -1615.430 where: short stacking energy: -649.561 Base-Backbone interact. energy: -3.568 local terms energy: -627.370985 where: bonds (distance) C4'-P energy: -117.630 bonds (distance) P-C4' energy: -104.689 flat angles C4'-P-C4' energy: -117.293 flat angles P-C4'-P energy: -90.066 tors. eta vs tors. theta energy: -197.693 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2147.285747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.285747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.573753 (E_RNA) where: Base-Base interactions energy: -1549.584 where: short stacking energy: -632.026 Base-Backbone interact. energy: 1.398 local terms energy: -603.387511 where: bonds (distance) C4'-P energy: -113.036 bonds (distance) P-C4' energy: -113.142 flat angles C4'-P-C4' energy: -126.519 flat angles P-C4'-P energy: -71.691 tors. eta vs tors. theta energy: -179.000 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2146.353510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.353510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.838800 (E_RNA) where: Base-Base interactions energy: -1547.041 where: short stacking energy: -621.071 Base-Backbone interact. energy: -1.652 local terms energy: -602.145476 where: bonds (distance) C4'-P energy: -114.726 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -127.846 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -185.738 Dist. restrs. and SS energy: 4.485 (S_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: 268 Temperature: 1.350000 Total energy: -2032.345786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.345786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.335210 (E_RNA) where: Base-Base interactions energy: -1461.796 where: short stacking energy: -591.349 Base-Backbone interact. energy: -0.145 local terms energy: -575.394638 where: bonds (distance) C4'-P energy: -101.351 bonds (distance) P-C4' energy: -109.922 flat angles C4'-P-C4' energy: -120.701 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -179.648 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2580.864968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.864968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.426168 (E_RNA) where: Base-Base interactions energy: -1856.406 where: short stacking energy: -770.035 Base-Backbone interact. energy: -3.667 local terms energy: -722.353432 where: bonds (distance) C4'-P energy: -135.142 bonds (distance) P-C4' energy: -122.683 flat angles C4'-P-C4' energy: -152.055 flat angles P-C4'-P energy: -93.169 tors. eta vs tors. theta energy: -219.305 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2519.583889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.583889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.832025 (E_RNA) where: Base-Base interactions energy: -1806.306 where: short stacking energy: -735.126 Base-Backbone interact. energy: -1.309 local terms energy: -714.217154 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -120.495 flat angles C4'-P-C4' energy: -156.012 flat angles P-C4'-P energy: -99.354 tors. eta vs tors. theta energy: -213.997 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2467.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.958333 (E_RNA) where: Base-Base interactions energy: -1774.255 where: short stacking energy: -736.399 Base-Backbone interact. energy: -1.814 local terms energy: -695.889258 where: bonds (distance) C4'-P energy: -109.576 bonds (distance) P-C4' energy: -112.588 flat angles C4'-P-C4' energy: -160.569 flat angles P-C4'-P energy: -99.220 tors. eta vs tors. theta energy: -213.936 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2427.024111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.024111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.393318 (E_RNA) where: Base-Base interactions energy: -1750.776 where: short stacking energy: -721.766 Base-Backbone interact. energy: -5.000 local terms energy: -674.616895 where: bonds (distance) C4'-P energy: -102.476 bonds (distance) P-C4' energy: -114.937 flat angles C4'-P-C4' energy: -144.932 flat angles P-C4'-P energy: -93.081 tors. eta vs tors. theta energy: -219.191 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2380.295053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.295053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.683883 (E_RNA) where: Base-Base interactions energy: -1731.163 where: short stacking energy: -696.476 Base-Backbone interact. energy: -1.369 local terms energy: -649.151597 where: bonds (distance) C4'-P energy: -105.728 bonds (distance) P-C4' energy: -115.685 flat angles C4'-P-C4' energy: -144.200 flat angles P-C4'-P energy: -86.003 tors. eta vs tors. theta energy: -197.536 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2254.108186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.108186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.044373 (E_RNA) where: Base-Base interactions energy: -1616.764 where: short stacking energy: -654.205 Base-Backbone interact. energy: -0.998 local terms energy: -640.282957 where: bonds (distance) C4'-P energy: -110.093 bonds (distance) P-C4' energy: -112.763 flat angles C4'-P-C4' energy: -143.162 flat angles P-C4'-P energy: -78.151 tors. eta vs tors. theta energy: -196.114 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2257.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.961728 (E_RNA) where: Base-Base interactions energy: -1623.703 where: short stacking energy: -672.928 Base-Backbone interact. energy: -0.869 local terms energy: -637.389868 where: bonds (distance) C4'-P energy: -101.684 bonds (distance) P-C4' energy: -107.843 flat angles C4'-P-C4' energy: -137.482 flat angles P-C4'-P energy: -98.036 tors. eta vs tors. theta energy: -192.344 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2125.771261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.771261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.120902 (E_RNA) where: Base-Base interactions energy: -1535.780 where: short stacking energy: -617.489 Base-Backbone interact. energy: -3.778 local terms energy: -589.562150 where: bonds (distance) C4'-P energy: -103.645 bonds (distance) P-C4' energy: -118.783 flat angles C4'-P-C4' energy: -120.193 flat angles P-C4'-P energy: -76.367 tors. eta vs tors. theta energy: -170.575 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2105.609775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.609775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.629807 (E_RNA) where: Base-Base interactions energy: -1529.878 where: short stacking energy: -636.557 Base-Backbone interact. energy: -1.836 local terms energy: -582.915607 where: bonds (distance) C4'-P energy: -97.684 bonds (distance) P-C4' energy: -106.709 flat angles C4'-P-C4' energy: -128.584 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: -179.893 Dist. restrs. and SS energy: 9.020 (S_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: 269 Temperature: 1.350000 Total energy: -2058.285924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.285924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.574839 (E_RNA) where: Base-Base interactions energy: -1499.646 where: short stacking energy: -607.662 Base-Backbone interact. energy: 2.677 local terms energy: -566.605116 where: bonds (distance) C4'-P energy: -100.513 bonds (distance) P-C4' energy: -97.527 flat angles C4'-P-C4' energy: -117.678 flat angles P-C4'-P energy: -77.597 tors. eta vs tors. theta energy: -173.290 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2562.374128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.374128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.619062 (E_RNA) where: Base-Base interactions energy: -1832.486 where: short stacking energy: -771.631 Base-Backbone interact. energy: -3.943 local terms energy: -730.189401 where: bonds (distance) C4'-P energy: -126.028 bonds (distance) P-C4' energy: -127.196 flat angles C4'-P-C4' energy: -155.473 flat angles P-C4'-P energy: -111.172 tors. eta vs tors. theta energy: -210.320 Dist. restrs. and SS energy: 4.245 (S_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: 270 Temperature: 0.950000 Total energy: -2540.003666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.003666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.274865 (E_RNA) where: Base-Base interactions energy: -1814.433 where: short stacking energy: -757.008 Base-Backbone interact. energy: 2.771 local terms energy: -731.612357 where: bonds (distance) C4'-P energy: -138.228 bonds (distance) P-C4' energy: -132.186 flat angles C4'-P-C4' energy: -146.918 flat angles P-C4'-P energy: -102.045 tors. eta vs tors. theta energy: -212.236 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2440.232505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.232505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.643294 (E_RNA) where: Base-Base interactions energy: -1737.785 where: short stacking energy: -731.361 Base-Backbone interact. energy: -0.954 local terms energy: -703.904268 where: bonds (distance) C4'-P energy: -116.712 bonds (distance) P-C4' energy: -121.415 flat angles C4'-P-C4' energy: -146.563 flat angles P-C4'-P energy: -103.528 tors. eta vs tors. theta energy: -215.687 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2407.142426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.142426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.565694 (E_RNA) where: Base-Base interactions energy: -1725.053 where: short stacking energy: -709.341 Base-Backbone interact. energy: -2.623 local terms energy: -683.889271 where: bonds (distance) C4'-P energy: -117.232 bonds (distance) P-C4' energy: -129.096 flat angles C4'-P-C4' energy: -147.106 flat angles P-C4'-P energy: -81.034 tors. eta vs tors. theta energy: -209.421 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2407.060622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.060622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.820628 (E_RNA) where: Base-Base interactions energy: -1726.609 where: short stacking energy: -682.644 Base-Backbone interact. energy: -3.415 local terms energy: -679.796945 where: bonds (distance) C4'-P energy: -126.154 bonds (distance) P-C4' energy: -117.511 flat angles C4'-P-C4' energy: -140.271 flat angles P-C4'-P energy: -85.705 tors. eta vs tors. theta energy: -210.156 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2270.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.586915 (E_RNA) where: Base-Base interactions energy: -1628.693 where: short stacking energy: -661.418 Base-Backbone interact. energy: -1.116 local terms energy: -643.777877 where: bonds (distance) C4'-P energy: -97.606 bonds (distance) P-C4' energy: -113.491 flat angles C4'-P-C4' energy: -134.324 flat angles P-C4'-P energy: -96.668 tors. eta vs tors. theta energy: -201.690 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2220.383086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.383086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.068416 (E_RNA) where: Base-Base interactions energy: -1574.268 where: short stacking energy: -664.170 Base-Backbone interact. energy: -1.886 local terms energy: -654.914553 where: bonds (distance) C4'-P energy: -103.948 bonds (distance) P-C4' energy: -107.552 flat angles C4'-P-C4' energy: -148.096 flat angles P-C4'-P energy: -92.070 tors. eta vs tors. theta energy: -203.248 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2211.579664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.579664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.452090 (E_RNA) where: Base-Base interactions energy: -1614.671 where: short stacking energy: -639.047 Base-Backbone interact. energy: -3.067 local terms energy: -599.714123 where: bonds (distance) C4'-P energy: -104.904 bonds (distance) P-C4' energy: -109.406 flat angles C4'-P-C4' energy: -116.969 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -194.993 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2133.518981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.518981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.086252 (E_RNA) where: Base-Base interactions energy: -1568.746 where: short stacking energy: -651.859 Base-Backbone interact. energy: -0.521 local terms energy: -567.819466 where: bonds (distance) C4'-P energy: -102.208 bonds (distance) P-C4' energy: -78.515 flat angles C4'-P-C4' energy: -115.689 flat angles P-C4'-P energy: -81.154 tors. eta vs tors. theta energy: -190.253 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -2029.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.818132 (E_RNA) where: Base-Base interactions energy: -1507.167 where: short stacking energy: -626.071 Base-Backbone interact. energy: 2.250 local terms energy: -529.900861 where: bonds (distance) C4'-P energy: -78.310 bonds (distance) P-C4' energy: -76.572 flat angles C4'-P-C4' energy: -113.907 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -187.449 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2560.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.523965 (E_RNA) where: Base-Base interactions energy: -1826.900 where: short stacking energy: -756.804 Base-Backbone interact. energy: -3.051 local terms energy: -734.572899 where: bonds (distance) C4'-P energy: -126.269 bonds (distance) P-C4' energy: -124.582 flat angles C4'-P-C4' energy: -151.518 flat angles P-C4'-P energy: -105.555 tors. eta vs tors. theta energy: -226.648 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2540.903348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.903348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.583245 (E_RNA) where: Base-Base interactions energy: -1860.680 where: short stacking energy: -765.833 Base-Backbone interact. energy: -2.255 local terms energy: -679.647968 where: bonds (distance) C4'-P energy: -122.832 bonds (distance) P-C4' energy: -111.728 flat angles C4'-P-C4' energy: -131.706 flat angles P-C4'-P energy: -94.931 tors. eta vs tors. theta energy: -218.451 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2472.299967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.299967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.764389 (E_RNA) where: Base-Base interactions energy: -1773.225 where: short stacking energy: -746.134 Base-Backbone interact. energy: 0.668 local terms energy: -701.206987 where: bonds (distance) C4'-P energy: -98.515 bonds (distance) P-C4' energy: -134.042 flat angles C4'-P-C4' energy: -145.721 flat angles P-C4'-P energy: -99.779 tors. eta vs tors. theta energy: -223.149 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2408.021565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.021565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.174089 (E_RNA) where: Base-Base interactions energy: -1719.862 where: short stacking energy: -718.637 Base-Backbone interact. energy: -4.047 local terms energy: -689.264311 where: bonds (distance) C4'-P energy: -120.442 bonds (distance) P-C4' energy: -114.448 flat angles C4'-P-C4' energy: -150.256 flat angles P-C4'-P energy: -91.383 tors. eta vs tors. theta energy: -212.735 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2434.300985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.300985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.336730 (E_RNA) where: Base-Base interactions energy: -1748.614 where: short stacking energy: -695.581 Base-Backbone interact. energy: -3.135 local terms energy: -684.587542 where: bonds (distance) C4'-P energy: -106.703 bonds (distance) P-C4' energy: -127.584 flat angles C4'-P-C4' energy: -141.974 flat angles P-C4'-P energy: -99.703 tors. eta vs tors. theta energy: -208.623 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2304.550207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.550207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.902111 (E_RNA) where: Base-Base interactions energy: -1654.321 where: short stacking energy: -677.402 Base-Backbone interact. energy: -0.466 local terms energy: -655.115338 where: bonds (distance) C4'-P energy: -111.249 bonds (distance) P-C4' energy: -95.722 flat angles C4'-P-C4' energy: -141.286 flat angles P-C4'-P energy: -93.515 tors. eta vs tors. theta energy: -213.343 Dist. restrs. and SS energy: 5.352 (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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2246.187561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.187561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.437315 (E_RNA) where: Base-Base interactions energy: -1612.727 where: short stacking energy: -688.617 Base-Backbone interact. energy: -1.295 local terms energy: -641.415320 where: bonds (distance) C4'-P energy: -97.773 bonds (distance) P-C4' energy: -113.104 flat angles C4'-P-C4' energy: -133.387 flat angles P-C4'-P energy: -94.567 tors. eta vs tors. theta energy: -202.585 Dist. restrs. and SS energy: 9.250 (S_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: 271 Temperature: 1.250000 Total energy: -2147.370858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.370858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.699182 (E_RNA) where: Base-Base interactions energy: -1561.249 where: short stacking energy: -636.528 Base-Backbone interact. energy: -3.041 local terms energy: -590.409039 where: bonds (distance) C4'-P energy: -106.104 bonds (distance) P-C4' energy: -91.764 flat angles C4'-P-C4' energy: -131.393 flat angles P-C4'-P energy: -82.262 tors. eta vs tors. theta energy: -178.886 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2140.871988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.871988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.502613 (E_RNA) where: Base-Base interactions energy: -1539.846 where: short stacking energy: -638.711 Base-Backbone interact. energy: 4.899 local terms energy: -608.555369 where: bonds (distance) C4'-P energy: -86.917 bonds (distance) P-C4' energy: -110.159 flat angles C4'-P-C4' energy: -137.601 flat angles P-C4'-P energy: -85.410 tors. eta vs tors. theta energy: -188.469 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1977.952065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.952065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.418106 (E_RNA) where: Base-Base interactions energy: -1428.930 where: short stacking energy: -584.864 Base-Backbone interact. energy: 12.100 local terms energy: -568.587596 where: bonds (distance) C4'-P energy: -109.698 bonds (distance) P-C4' energy: -96.936 flat angles C4'-P-C4' energy: -132.403 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -163.232 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2570.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.230065 (E_RNA) where: Base-Base interactions energy: -1818.940 where: short stacking energy: -756.849 Base-Backbone interact. energy: -2.843 local terms energy: -751.447249 where: bonds (distance) C4'-P energy: -128.176 bonds (distance) P-C4' energy: -129.257 flat angles C4'-P-C4' energy: -161.899 flat angles P-C4'-P energy: -106.024 tors. eta vs tors. theta energy: -226.091 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2528.459204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.459204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.589358 (E_RNA) where: Base-Base interactions energy: -1805.870 where: short stacking energy: -746.434 Base-Backbone interact. energy: -1.561 local terms energy: -723.158409 where: bonds (distance) C4'-P energy: -112.459 bonds (distance) P-C4' energy: -133.604 flat angles C4'-P-C4' energy: -158.603 flat angles P-C4'-P energy: -98.419 tors. eta vs tors. theta energy: -220.072 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2455.907344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.907344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.245020 (E_RNA) where: Base-Base interactions energy: -1762.555 where: short stacking energy: -741.555 Base-Backbone interact. energy: -1.313 local terms energy: -694.376912 where: bonds (distance) C4'-P energy: -112.901 bonds (distance) P-C4' energy: -133.438 flat angles C4'-P-C4' energy: -137.065 flat angles P-C4'-P energy: -93.969 tors. eta vs tors. theta energy: -217.004 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2403.673965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.673965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.327198 (E_RNA) where: Base-Base interactions energy: -1721.817 where: short stacking energy: -703.468 Base-Backbone interact. energy: -4.226 local terms energy: -684.283773 where: bonds (distance) C4'-P energy: -119.276 bonds (distance) P-C4' energy: -122.323 flat angles C4'-P-C4' energy: -142.001 flat angles P-C4'-P energy: -96.514 tors. eta vs tors. theta energy: -204.170 Dist. restrs. and SS energy: 6.653 (S_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: 272 Temperature: 1.100000 Total energy: -2375.564347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.564347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.779532 (E_RNA) where: Base-Base interactions energy: -1702.059 where: short stacking energy: -705.621 Base-Backbone interact. energy: -4.181 local terms energy: -671.540049 where: bonds (distance) C4'-P energy: -106.839 bonds (distance) P-C4' energy: -121.106 flat angles C4'-P-C4' energy: -150.834 flat angles P-C4'-P energy: -82.107 tors. eta vs tors. theta energy: -210.654 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2326.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.807261 (E_RNA) where: Base-Base interactions energy: -1683.582 where: short stacking energy: -670.156 Base-Backbone interact. energy: 0.335 local terms energy: -649.560410 where: bonds (distance) C4'-P energy: -108.922 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -132.893 flat angles P-C4'-P energy: -97.259 tors. eta vs tors. theta energy: -196.415 Dist. restrs. and SS energy: 5.844 (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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2244.547444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.547444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.928740 (E_RNA) where: Base-Base interactions energy: -1597.086 where: short stacking energy: -655.470 Base-Backbone interact. energy: 1.333 local terms energy: -651.175532 where: bonds (distance) C4'-P energy: -119.900 bonds (distance) P-C4' energy: -94.937 flat angles C4'-P-C4' energy: -136.897 flat angles P-C4'-P energy: -96.561 tors. eta vs tors. theta energy: -202.880 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2129.161094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.161094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.070179 (E_RNA) where: Base-Base interactions energy: -1548.477 where: short stacking energy: -615.291 Base-Backbone interact. energy: -3.568 local terms energy: -580.025434 where: bonds (distance) C4'-P energy: -83.221 bonds (distance) P-C4' energy: -126.059 flat angles C4'-P-C4' energy: -126.272 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -178.989 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2179.823541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.823541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.794752 (E_RNA) where: Base-Base interactions energy: -1572.141 where: short stacking energy: -656.956 Base-Backbone interact. energy: -2.110 local terms energy: -612.543399 where: bonds (distance) C4'-P energy: -110.022 bonds (distance) P-C4' energy: -95.855 flat angles C4'-P-C4' energy: -134.396 flat angles P-C4'-P energy: -83.587 tors. eta vs tors. theta energy: -188.683 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1983.793255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.793255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.171173 (E_RNA) where: Base-Base interactions energy: -1452.009 where: short stacking energy: -587.610 Base-Backbone interact. energy: -2.361 local terms energy: -542.800817 where: bonds (distance) C4'-P energy: -75.856 bonds (distance) P-C4' energy: -104.842 flat angles C4'-P-C4' energy: -117.408 flat angles P-C4'-P energy: -78.881 tors. eta vs tors. theta energy: -165.814 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2570.969790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.438363 (E_RNA) where: Base-Base interactions energy: -1824.578 where: short stacking energy: -748.834 Base-Backbone interact. energy: -2.317 local terms energy: -746.543075 where: bonds (distance) C4'-P energy: -117.581 bonds (distance) P-C4' energy: -140.620 flat angles C4'-P-C4' energy: -163.254 flat angles P-C4'-P energy: -98.323 tors. eta vs tors. theta energy: -226.766 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2509.521959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.521959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.440301 (E_RNA) where: Base-Base interactions energy: -1796.806 where: short stacking energy: -750.806 Base-Backbone interact. energy: 0.623 local terms energy: -715.257945 where: bonds (distance) C4'-P energy: -117.483 bonds (distance) P-C4' energy: -118.873 flat angles C4'-P-C4' energy: -159.616 flat angles P-C4'-P energy: -101.986 tors. eta vs tors. theta energy: -217.300 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2478.196449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.196449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.236871 (E_RNA) where: Base-Base interactions energy: -1758.661 where: short stacking energy: -714.099 Base-Backbone interact. energy: -2.834 local terms energy: -717.742183 where: bonds (distance) C4'-P energy: -148.560 bonds (distance) P-C4' energy: -133.421 flat angles C4'-P-C4' energy: -140.383 flat angles P-C4'-P energy: -95.578 tors. eta vs tors. theta energy: -199.801 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2395.361519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.361519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.432411 (E_RNA) where: Base-Base interactions energy: -1713.113 where: short stacking energy: -727.851 Base-Backbone interact. energy: -1.231 local terms energy: -684.088049 where: bonds (distance) C4'-P energy: -109.048 bonds (distance) P-C4' energy: -125.395 flat angles C4'-P-C4' energy: -146.774 flat angles P-C4'-P energy: -96.720 tors. eta vs tors. theta energy: -206.151 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2391.017539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.017539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.896417 (E_RNA) where: Base-Base interactions energy: -1721.234 where: short stacking energy: -719.349 Base-Backbone interact. energy: 0.016 local terms energy: -677.678086 where: bonds (distance) C4'-P energy: -120.837 bonds (distance) P-C4' energy: -125.905 flat angles C4'-P-C4' energy: -138.716 flat angles P-C4'-P energy: -82.506 tors. eta vs tors. theta energy: -209.713 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2346.792625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.312869 (E_RNA) where: Base-Base interactions energy: -1679.980 where: short stacking energy: -699.374 Base-Backbone interact. energy: -3.236 local terms energy: -668.097055 where: bonds (distance) C4'-P energy: -94.841 bonds (distance) P-C4' energy: -123.479 flat angles C4'-P-C4' energy: -134.202 flat angles P-C4'-P energy: -101.214 tors. eta vs tors. theta energy: -214.361 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2265.508845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.508845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.823760 (E_RNA) where: Base-Base interactions energy: -1640.724 where: short stacking energy: -668.950 Base-Backbone interact. energy: -2.165 local terms energy: -626.934796 where: bonds (distance) C4'-P energy: -98.941 bonds (distance) P-C4' energy: -106.997 flat angles C4'-P-C4' energy: -131.963 flat angles P-C4'-P energy: -91.444 tors. eta vs tors. theta energy: -197.589 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2193.952755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.958213 (E_RNA) where: Base-Base interactions energy: -1585.304 where: short stacking energy: -644.156 Base-Backbone interact. energy: -1.441 local terms energy: -610.213115 where: bonds (distance) C4'-P energy: -88.741 bonds (distance) P-C4' energy: -108.422 flat angles C4'-P-C4' energy: -142.714 flat angles P-C4'-P energy: -79.208 tors. eta vs tors. theta energy: -191.128 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2116.257693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.257693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.635128 (E_RNA) where: Base-Base interactions energy: -1514.143 where: short stacking energy: -632.870 Base-Backbone interact. energy: 2.696 local terms energy: -609.187998 where: bonds (distance) C4'-P energy: -101.194 bonds (distance) P-C4' energy: -103.705 flat angles C4'-P-C4' energy: -136.979 flat angles P-C4'-P energy: -84.239 tors. eta vs tors. theta energy: -183.071 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1966.792371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.792371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.497583 (E_RNA) where: Base-Base interactions energy: -1422.853 where: short stacking energy: -575.259 Base-Backbone interact. energy: -1.274 local terms energy: -555.370704 where: bonds (distance) C4'-P energy: -94.473 bonds (distance) P-C4' energy: -100.436 flat angles C4'-P-C4' energy: -131.948 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -168.843 Dist. restrs. and SS energy: 12.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2567.021981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.021981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.018203 (E_RNA) where: Base-Base interactions energy: -1834.977 where: short stacking energy: -768.136 Base-Backbone interact. energy: -0.862 local terms energy: -734.179288 where: bonds (distance) C4'-P energy: -130.832 bonds (distance) P-C4' energy: -133.145 flat angles C4'-P-C4' energy: -145.941 flat angles P-C4'-P energy: -99.789 tors. eta vs tors. theta energy: -224.473 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2527.769202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.769202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.582785 (E_RNA) where: Base-Base interactions energy: -1789.203 where: short stacking energy: -747.646 Base-Backbone interact. energy: -1.575 local terms energy: -742.804440 where: bonds (distance) C4'-P energy: -133.889 bonds (distance) P-C4' energy: -140.007 flat angles C4'-P-C4' energy: -152.190 flat angles P-C4'-P energy: -96.561 tors. eta vs tors. theta energy: -220.157 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2485.614111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.614111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.127609 (E_RNA) where: Base-Base interactions energy: -1779.103 where: short stacking energy: -718.979 Base-Backbone interact. energy: -0.603 local terms energy: -708.421471 where: bonds (distance) C4'-P energy: -124.524 bonds (distance) P-C4' energy: -126.524 flat angles C4'-P-C4' energy: -142.893 flat angles P-C4'-P energy: -100.754 tors. eta vs tors. theta energy: -213.728 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2394.018834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.018834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.773347 (E_RNA) where: Base-Base interactions energy: -1716.273 where: short stacking energy: -707.107 Base-Backbone interact. energy: -1.607 local terms energy: -678.893433 where: bonds (distance) C4'-P energy: -107.314 bonds (distance) P-C4' energy: -111.585 flat angles C4'-P-C4' energy: -151.750 flat angles P-C4'-P energy: -104.476 tors. eta vs tors. theta energy: -203.768 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2355.634676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.634676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.988046 (E_RNA) where: Base-Base interactions energy: -1703.958 where: short stacking energy: -703.041 Base-Backbone interact. energy: -2.887 local terms energy: -651.143998 where: bonds (distance) C4'-P energy: -102.631 bonds (distance) P-C4' energy: -115.098 flat angles C4'-P-C4' energy: -137.838 flat angles P-C4'-P energy: -87.010 tors. eta vs tors. theta energy: -208.567 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2332.207606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.207606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.079675 (E_RNA) where: Base-Base interactions energy: -1687.210 where: short stacking energy: -662.869 Base-Backbone interact. energy: -0.590 local terms energy: -651.279776 where: bonds (distance) C4'-P energy: -125.313 bonds (distance) P-C4' energy: -111.770 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -77.732 tors. eta vs tors. theta energy: -191.645 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. 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: -2255.942691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.509285 (E_RNA) where: Base-Base interactions energy: -1648.692 where: short stacking energy: -660.980 Base-Backbone interact. energy: -1.582 local terms energy: -610.235651 where: bonds (distance) C4'-P energy: -121.958 bonds (distance) P-C4' energy: -93.448 flat angles C4'-P-C4' energy: -124.171 flat angles P-C4'-P energy: -76.032 tors. eta vs tors. theta energy: -194.628 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2251.206834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.206834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.017113 (E_RNA) where: Base-Base interactions energy: -1624.060 where: short stacking energy: -689.894 Base-Backbone interact. energy: 1.881 local terms energy: -632.837745 where: bonds (distance) C4'-P energy: -96.593 bonds (distance) P-C4' energy: -98.099 flat angles C4'-P-C4' energy: -146.883 flat angles P-C4'-P energy: -84.776 tors. eta vs tors. theta energy: -206.487 Dist. restrs. and SS energy: 3.810 (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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2112.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.271959 (E_RNA) where: Base-Base interactions energy: -1502.637 where: short stacking energy: -616.488 Base-Backbone interact. energy: -3.312 local terms energy: -611.322593 where: bonds (distance) C4'-P energy: -108.628 bonds (distance) P-C4' energy: -107.638 flat angles C4'-P-C4' energy: -133.422 flat angles P-C4'-P energy: -89.178 tors. eta vs tors. theta energy: -172.457 Dist. restrs. and SS energy: 4.853 (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: 274 Temperature: 1.350000 Total energy: -1918.753694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.753694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.146691 (E_RNA) where: Base-Base interactions energy: -1405.512 where: short stacking energy: -564.909 Base-Backbone interact. energy: 2.562 local terms energy: -531.196685 where: bonds (distance) C4'-P energy: -84.956 bonds (distance) P-C4' energy: -96.173 flat angles C4'-P-C4' energy: -117.582 flat angles P-C4'-P energy: -77.680 tors. eta vs tors. theta energy: -154.806 Dist. restrs. and SS energy: 15.393 (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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2555.153324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.153324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.037321 (E_RNA) where: Base-Base interactions energy: -1818.525 where: short stacking energy: -752.254 Base-Backbone interact. energy: -1.600 local terms energy: -737.912159 where: bonds (distance) C4'-P energy: -125.641 bonds (distance) P-C4' energy: -137.449 flat angles C4'-P-C4' energy: -154.242 flat angles P-C4'-P energy: -105.152 tors. eta vs tors. theta energy: -215.430 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2518.442944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.442944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.722067 (E_RNA) where: Base-Base interactions energy: -1779.401 where: short stacking energy: -744.222 Base-Backbone interact. energy: -0.440 local terms energy: -743.881548 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -124.318 flat angles C4'-P-C4' energy: -155.530 flat angles P-C4'-P energy: -106.512 tors. eta vs tors. theta energy: -228.406 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2479.988862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.988862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.366466 (E_RNA) where: Base-Base interactions energy: -1767.866 where: short stacking energy: -733.754 Base-Backbone interact. energy: -2.960 local terms energy: -713.540228 where: bonds (distance) C4'-P energy: -122.974 bonds (distance) P-C4' energy: -130.172 flat angles C4'-P-C4' energy: -139.394 flat angles P-C4'-P energy: -105.644 tors. eta vs tors. theta energy: -215.356 Dist. restrs. and SS energy: 4.378 (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: 275 Temperature: 1.050000 Total energy: -2422.559244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.559244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.756454 (E_RNA) where: Base-Base interactions energy: -1745.645 where: short stacking energy: -716.937 Base-Backbone interact. energy: -1.057 local terms energy: -678.054548 where: bonds (distance) C4'-P energy: -116.034 bonds (distance) P-C4' energy: -119.268 flat angles C4'-P-C4' energy: -139.213 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -212.843 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2352.166433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.166433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.804150 (E_RNA) where: Base-Base interactions energy: -1699.694 where: short stacking energy: -702.849 Base-Backbone interact. energy: 3.464 local terms energy: -660.573945 where: bonds (distance) C4'-P energy: -115.064 bonds (distance) P-C4' energy: -127.734 flat angles C4'-P-C4' energy: -137.622 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -204.081 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2338.270340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.270340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.255806 (E_RNA) where: Base-Base interactions energy: -1682.213 where: short stacking energy: -687.791 Base-Backbone interact. energy: 1.939 local terms energy: -666.981856 where: bonds (distance) C4'-P energy: -116.383 bonds (distance) P-C4' energy: -117.476 flat angles C4'-P-C4' energy: -136.277 flat angles P-C4'-P energy: -93.448 tors. eta vs tors. theta energy: -203.398 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2223.412077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.412077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.027967 (E_RNA) where: Base-Base interactions energy: -1581.325 where: short stacking energy: -662.566 Base-Backbone interact. energy: -1.025 local terms energy: -645.678549 where: bonds (distance) C4'-P energy: -134.288 bonds (distance) P-C4' energy: -113.313 flat angles C4'-P-C4' energy: -127.301 flat angles P-C4'-P energy: -69.844 tors. eta vs tors. theta energy: -200.933 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2192.893274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.893274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.397276 (E_RNA) where: Base-Base interactions energy: -1611.115 where: short stacking energy: -657.145 Base-Backbone interact. energy: -0.453 local terms energy: -585.829680 where: bonds (distance) C4'-P energy: -101.179 bonds (distance) P-C4' energy: -87.549 flat angles C4'-P-C4' energy: -141.473 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -191.575 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2124.748536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.748536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.999970 (E_RNA) where: Base-Base interactions energy: -1527.735 where: short stacking energy: -609.649 Base-Backbone interact. energy: 0.642 local terms energy: -601.907299 where: bonds (distance) C4'-P energy: -98.536 bonds (distance) P-C4' energy: -108.642 flat angles C4'-P-C4' energy: -123.318 flat angles P-C4'-P energy: -85.949 tors. eta vs tors. theta energy: -185.462 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1983.534235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.534235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.127998 (E_RNA) where: Base-Base interactions energy: -1463.232 where: short stacking energy: -581.281 Base-Backbone interact. energy: -2.106 local terms energy: -534.790610 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -84.049 flat angles C4'-P-C4' energy: -122.609 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -162.596 Dist. restrs. and SS energy: 16.594 (S_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: 276 Temperature: 0.900000 Total energy: -2561.489436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.944283 (E_RNA) where: Base-Base interactions energy: -1802.624 where: short stacking energy: -745.375 Base-Backbone interact. energy: -1.515 local terms energy: -759.805022 where: bonds (distance) C4'-P energy: -150.488 bonds (distance) P-C4' energy: -143.163 flat angles C4'-P-C4' energy: -150.906 flat angles P-C4'-P energy: -90.296 tors. eta vs tors. theta energy: -224.951 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2515.866438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.866438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.381351 (E_RNA) where: Base-Base interactions energy: -1792.217 where: short stacking energy: -749.003 Base-Backbone interact. energy: -2.411 local terms energy: -724.752802 where: bonds (distance) C4'-P energy: -120.851 bonds (distance) P-C4' energy: -130.034 flat angles C4'-P-C4' energy: -152.378 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -221.841 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2453.111376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.111376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.113503 (E_RNA) where: Base-Base interactions energy: -1760.947 where: short stacking energy: -723.731 Base-Backbone interact. energy: -1.527 local terms energy: -692.640343 where: bonds (distance) C4'-P energy: -124.760 bonds (distance) P-C4' energy: -105.102 flat angles C4'-P-C4' energy: -149.059 flat angles P-C4'-P energy: -97.361 tors. eta vs tors. theta energy: -216.359 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2454.323692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.668531 (E_RNA) where: Base-Base interactions energy: -1768.873 where: short stacking energy: -702.134 Base-Backbone interact. energy: -0.906 local terms energy: -687.888740 where: bonds (distance) C4'-P energy: -117.074 bonds (distance) P-C4' energy: -112.494 flat angles C4'-P-C4' energy: -147.167 flat angles P-C4'-P energy: -102.599 tors. eta vs tors. theta energy: -208.556 Dist. restrs. and SS energy: 3.345 (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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2387.960436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.960436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.227543 (E_RNA) where: Base-Base interactions energy: -1710.842 where: short stacking energy: -706.193 Base-Backbone interact. energy: -1.924 local terms energy: -681.461333 where: bonds (distance) C4'-P energy: -117.634 bonds (distance) P-C4' energy: -112.293 flat angles C4'-P-C4' energy: -147.981 flat angles P-C4'-P energy: -93.406 tors. eta vs tors. theta energy: -210.148 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2316.443932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.443932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.265580 (E_RNA) where: Base-Base interactions energy: -1663.605 where: short stacking energy: -677.152 Base-Backbone interact. energy: -0.962 local terms energy: -655.698384 where: bonds (distance) C4'-P energy: -125.288 bonds (distance) P-C4' energy: -101.172 flat angles C4'-P-C4' energy: -137.153 flat angles P-C4'-P energy: -82.831 tors. eta vs tors. theta energy: -209.254 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2235.949515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.522757 (E_RNA) where: Base-Base interactions energy: -1619.692 where: short stacking energy: -645.856 Base-Backbone interact. energy: -0.005 local terms energy: -621.825949 where: bonds (distance) C4'-P energy: -110.721 bonds (distance) P-C4' energy: -118.441 flat angles C4'-P-C4' energy: -120.383 flat angles P-C4'-P energy: -81.135 tors. eta vs tors. theta energy: -191.146 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2179.426218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.426218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.717560 (E_RNA) where: Base-Base interactions energy: -1555.659 where: short stacking energy: -640.789 Base-Backbone interact. energy: -0.445 local terms energy: -627.612892 where: bonds (distance) C4'-P energy: -108.321 bonds (distance) P-C4' energy: -113.474 flat angles C4'-P-C4' energy: -129.090 flat angles P-C4'-P energy: -94.069 tors. eta vs tors. theta energy: -182.659 Dist. restrs. and SS energy: 4.291 (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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2193.604011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.604011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.261291 (E_RNA) where: Base-Base interactions energy: -1565.003 where: short stacking energy: -628.037 Base-Backbone interact. energy: -4.540 local terms energy: -629.717733 where: bonds (distance) C4'-P energy: -116.851 bonds (distance) P-C4' energy: -107.716 flat angles C4'-P-C4' energy: -136.031 flat angles P-C4'-P energy: -94.223 tors. eta vs tors. theta energy: -174.896 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1988.112743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.112743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.404610 (E_RNA) where: Base-Base interactions energy: -1464.324 where: short stacking energy: -596.280 Base-Backbone interact. energy: -6.788 local terms energy: -528.292660 where: bonds (distance) C4'-P energy: -82.337 bonds (distance) P-C4' energy: -85.619 flat angles C4'-P-C4' energy: -118.193 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -175.332 Dist. restrs. and SS energy: 11.292 (S_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: 277 Temperature: 0.900000 Total energy: -2581.092588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.092588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.048956 (E_RNA) where: Base-Base interactions energy: -1827.371 where: short stacking energy: -752.282 Base-Backbone interact. energy: -2.106 local terms energy: -754.571641 where: bonds (distance) C4'-P energy: -131.206 bonds (distance) P-C4' energy: -119.955 flat angles C4'-P-C4' energy: -162.145 flat angles P-C4'-P energy: -116.180 tors. eta vs tors. theta energy: -225.086 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2538.340176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.340176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.222466 (E_RNA) where: Base-Base interactions energy: -1789.061 where: short stacking energy: -761.799 Base-Backbone interact. energy: -1.429 local terms energy: -751.731976 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -129.679 flat angles C4'-P-C4' energy: -151.606 flat angles P-C4'-P energy: -104.840 tors. eta vs tors. theta energy: -233.286 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2453.938745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.938745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.112688 (E_RNA) where: Base-Base interactions energy: -1743.843 where: short stacking energy: -721.961 Base-Backbone interact. energy: -1.155 local terms energy: -711.114708 where: bonds (distance) C4'-P energy: -136.879 bonds (distance) P-C4' energy: -114.996 flat angles C4'-P-C4' energy: -142.148 flat angles P-C4'-P energy: -103.008 tors. eta vs tors. theta energy: -214.084 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2448.683676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.683676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.874462 (E_RNA) where: Base-Base interactions energy: -1750.495 where: short stacking energy: -715.768 Base-Backbone interact. energy: -2.503 local terms energy: -701.876202 where: bonds (distance) C4'-P energy: -122.652 bonds (distance) P-C4' energy: -130.546 flat angles C4'-P-C4' energy: -146.977 flat angles P-C4'-P energy: -94.616 tors. eta vs tors. theta energy: -207.085 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2355.155074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.155074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.020056 (E_RNA) where: Base-Base interactions energy: -1699.857 where: short stacking energy: -686.662 Base-Backbone interact. energy: 0.128 local terms energy: -663.290547 where: bonds (distance) C4'-P energy: -125.002 bonds (distance) P-C4' energy: -118.708 flat angles C4'-P-C4' energy: -132.117 flat angles P-C4'-P energy: -84.913 tors. eta vs tors. theta energy: -202.550 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2317.045189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.045189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.271858 (E_RNA) where: Base-Base interactions energy: -1643.558 where: short stacking energy: -662.226 Base-Backbone interact. energy: -0.236 local terms energy: -678.477678 where: bonds (distance) C4'-P energy: -121.306 bonds (distance) P-C4' energy: -111.923 flat angles C4'-P-C4' energy: -149.162 flat angles P-C4'-P energy: -92.950 tors. eta vs tors. theta energy: -203.136 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. 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: -2227.481740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.481740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.663835 (E_RNA) where: Base-Base interactions energy: -1608.939 where: short stacking energy: -670.446 Base-Backbone interact. energy: -1.381 local terms energy: -622.344405 where: bonds (distance) C4'-P energy: -111.968 bonds (distance) P-C4' energy: -103.420 flat angles C4'-P-C4' energy: -125.479 flat angles P-C4'-P energy: -89.917 tors. eta vs tors. theta energy: -191.560 Dist. restrs. and SS energy: 5.182 (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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2201.562966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.562966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.095952 (E_RNA) where: Base-Base interactions energy: -1570.776 where: short stacking energy: -637.622 Base-Backbone interact. energy: -2.951 local terms energy: -632.368345 where: bonds (distance) C4'-P energy: -118.143 bonds (distance) P-C4' energy: -105.509 flat angles C4'-P-C4' energy: -125.208 flat angles P-C4'-P energy: -84.934 tors. eta vs tors. theta energy: -198.573 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2110.979378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.979378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.252665 (E_RNA) where: Base-Base interactions energy: -1490.014 where: short stacking energy: -615.398 Base-Backbone interact. energy: 1.235 local terms energy: -626.473612 where: bonds (distance) C4'-P energy: -113.870 bonds (distance) P-C4' energy: -104.559 flat angles C4'-P-C4' energy: -139.150 flat angles P-C4'-P energy: -82.426 tors. eta vs tors. theta energy: -186.467 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1995.736858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.736858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.499756 (E_RNA) where: Base-Base interactions energy: -1435.509 where: short stacking energy: -567.683 Base-Backbone interact. energy: 3.450 local terms energy: -575.440925 where: bonds (distance) C4'-P energy: -103.294 bonds (distance) P-C4' energy: -109.039 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -170.873 Dist. restrs. and SS energy: 11.763 (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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2573.649327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.649327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.475245 (E_RNA) where: Base-Base interactions energy: -1837.002 where: short stacking energy: -745.247 Base-Backbone interact. energy: 2.433 local terms energy: -741.906572 where: bonds (distance) C4'-P energy: -136.307 bonds (distance) P-C4' energy: -127.023 flat angles C4'-P-C4' energy: -152.995 flat angles P-C4'-P energy: -101.512 tors. eta vs tors. theta energy: -224.070 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2510.920126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.920126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.548360 (E_RNA) where: Base-Base interactions energy: -1783.817 where: short stacking energy: -737.970 Base-Backbone interact. energy: -0.717 local terms energy: -733.014353 where: bonds (distance) C4'-P energy: -114.319 bonds (distance) P-C4' energy: -133.171 flat angles C4'-P-C4' energy: -159.324 flat angles P-C4'-P energy: -104.089 tors. eta vs tors. theta energy: -222.112 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2489.713910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.713910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.480365 (E_RNA) where: Base-Base interactions energy: -1785.400 where: short stacking energy: -732.125 Base-Backbone interact. energy: -1.324 local terms energy: -708.756809 where: bonds (distance) C4'-P energy: -123.454 bonds (distance) P-C4' energy: -130.696 flat angles C4'-P-C4' energy: -147.553 flat angles P-C4'-P energy: -102.621 tors. eta vs tors. theta energy: -204.433 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2380.411052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.411052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.706876 (E_RNA) where: Base-Base interactions energy: -1712.181 where: short stacking energy: -712.760 Base-Backbone interact. energy: -2.521 local terms energy: -667.004635 where: bonds (distance) C4'-P energy: -118.577 bonds (distance) P-C4' energy: -123.123 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -91.944 tors. eta vs tors. theta energy: -198.592 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: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2365.630289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.630289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.716086 (E_RNA) where: Base-Base interactions energy: -1689.687 where: short stacking energy: -693.478 Base-Backbone interact. energy: -2.244 local terms energy: -676.784586 where: bonds (distance) C4'-P energy: -135.278 bonds (distance) P-C4' energy: -104.371 flat angles C4'-P-C4' energy: -140.393 flat angles P-C4'-P energy: -91.854 tors. eta vs tors. theta energy: -204.887 Dist. restrs. and SS energy: 3.086 (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: 278 Temperature: 1.150000 Total energy: -2333.316397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.316397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.038138 (E_RNA) where: Base-Base interactions energy: -1682.436 where: short stacking energy: -711.245 Base-Backbone interact. energy: -1.466 local terms energy: -657.136632 where: bonds (distance) C4'-P energy: -111.008 bonds (distance) P-C4' energy: -122.095 flat angles C4'-P-C4' energy: -131.546 flat angles P-C4'-P energy: -89.093 tors. eta vs tors. theta energy: -203.395 Dist. restrs. and SS energy: 7.722 (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: 278 Temperature: 1.200000 Total energy: -2237.029172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.029172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.464181 (E_RNA) where: Base-Base interactions energy: -1605.333 where: short stacking energy: -657.482 Base-Backbone interact. energy: 0.436 local terms energy: -636.567193 where: bonds (distance) C4'-P energy: -110.024 bonds (distance) P-C4' energy: -118.422 flat angles C4'-P-C4' energy: -130.518 flat angles P-C4'-P energy: -89.186 tors. eta vs tors. theta energy: -188.417 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2203.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.801493 (E_RNA) where: Base-Base interactions energy: -1592.479 where: short stacking energy: -663.694 Base-Backbone interact. energy: -0.595 local terms energy: -614.728070 where: bonds (distance) C4'-P energy: -105.818 bonds (distance) P-C4' energy: -90.940 flat angles C4'-P-C4' energy: -142.179 flat angles P-C4'-P energy: -81.434 tors. eta vs tors. theta energy: -194.356 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2105.660267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.660267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.116026 (E_RNA) where: Base-Base interactions energy: -1525.013 where: short stacking energy: -631.415 Base-Backbone interact. energy: -3.930 local terms energy: -583.173103 where: bonds (distance) C4'-P energy: -107.904 bonds (distance) P-C4' energy: -95.444 flat angles C4'-P-C4' energy: -122.857 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -179.434 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1990.244116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.244116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.885829 (E_RNA) where: Base-Base interactions energy: -1447.661 where: short stacking energy: -585.520 Base-Backbone interact. energy: 2.720 local terms energy: -550.944020 where: bonds (distance) C4'-P energy: -107.561 bonds (distance) P-C4' energy: -104.609 flat angles C4'-P-C4' energy: -121.809 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -158.153 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2580.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.099597 (E_RNA) where: Base-Base interactions energy: -1840.031 where: short stacking energy: -749.256 Base-Backbone interact. energy: -1.452 local terms energy: -741.617504 where: bonds (distance) C4'-P energy: -128.611 bonds (distance) P-C4' energy: -141.970 flat angles C4'-P-C4' energy: -149.258 flat angles P-C4'-P energy: -103.586 tors. eta vs tors. theta energy: -218.192 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2530.289817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.289817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.107308 (E_RNA) where: Base-Base interactions energy: -1832.780 where: short stacking energy: -755.163 Base-Backbone interact. energy: -0.214 local terms energy: -703.113288 where: bonds (distance) C4'-P energy: -116.186 bonds (distance) P-C4' energy: -120.932 flat angles C4'-P-C4' energy: -156.674 flat angles P-C4'-P energy: -96.581 tors. eta vs tors. theta energy: -212.741 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2476.136101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.136101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.400282 (E_RNA) where: Base-Base interactions energy: -1777.787 where: short stacking energy: -730.235 Base-Backbone interact. energy: -1.592 local terms energy: -703.021087 where: bonds (distance) C4'-P energy: -123.803 bonds (distance) P-C4' energy: -130.399 flat angles C4'-P-C4' energy: -148.379 flat angles P-C4'-P energy: -85.271 tors. eta vs tors. theta energy: -215.169 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2432.608702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.608702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.098112 (E_RNA) where: Base-Base interactions energy: -1737.017 where: short stacking energy: -733.713 Base-Backbone interact. energy: -0.470 local terms energy: -697.610754 where: bonds (distance) C4'-P energy: -117.934 bonds (distance) P-C4' energy: -118.852 flat angles C4'-P-C4' energy: -150.514 flat angles P-C4'-P energy: -98.488 tors. eta vs tors. theta energy: -211.823 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2360.299138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.299138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.576211 (E_RNA) where: Base-Base interactions energy: -1693.264 where: short stacking energy: -697.667 Base-Backbone interact. energy: 1.452 local terms energy: -671.763340 where: bonds (distance) C4'-P energy: -98.801 bonds (distance) P-C4' energy: -119.482 flat angles C4'-P-C4' energy: -153.662 flat angles P-C4'-P energy: -88.402 tors. eta vs tors. theta energy: -211.417 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2311.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.991284 (E_RNA) where: Base-Base interactions energy: -1678.695 where: short stacking energy: -687.439 Base-Backbone interact. energy: -0.798 local terms energy: -639.498254 where: bonds (distance) C4'-P energy: -117.656 bonds (distance) P-C4' energy: -108.506 flat angles C4'-P-C4' energy: -124.359 flat angles P-C4'-P energy: -89.638 tors. eta vs tors. theta energy: -199.340 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2259.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.759663 (E_RNA) where: Base-Base interactions energy: -1648.548 where: short stacking energy: -686.372 Base-Backbone interact. energy: 0.621 local terms energy: -615.832372 where: bonds (distance) C4'-P energy: -92.160 bonds (distance) P-C4' energy: -108.616 flat angles C4'-P-C4' energy: -128.957 flat angles P-C4'-P energy: -83.657 tors. eta vs tors. theta energy: -202.442 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2220.263647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.263647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.070433 (E_RNA) where: Base-Base interactions energy: -1604.331 where: short stacking energy: -662.095 Base-Backbone interact. energy: -0.533 local terms energy: -618.205711 where: bonds (distance) C4'-P energy: -111.823 bonds (distance) P-C4' energy: -86.688 flat angles C4'-P-C4' energy: -136.289 flat angles P-C4'-P energy: -84.616 tors. eta vs tors. theta energy: -198.791 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2114.612300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.612300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.494439 (E_RNA) where: Base-Base interactions energy: -1535.353 where: short stacking energy: -621.909 Base-Backbone interact. energy: -1.385 local terms energy: -582.755691 where: bonds (distance) C4'-P energy: -86.433 bonds (distance) P-C4' energy: -93.984 flat angles C4'-P-C4' energy: -131.875 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -191.650 Dist. restrs. and SS energy: 4.882 (S_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: 279 Temperature: 1.350000 Total energy: -1987.978846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.978846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.110088 (E_RNA) where: Base-Base interactions energy: -1445.731 where: short stacking energy: -582.250 Base-Backbone interact. energy: -1.652 local terms energy: -551.727445 where: bonds (distance) C4'-P energy: -104.794 bonds (distance) P-C4' energy: -93.361 flat angles C4'-P-C4' energy: -123.682 flat angles P-C4'-P energy: -63.772 tors. eta vs tors. theta energy: -166.117 Dist. restrs. and SS energy: 11.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2582.766045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.766045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.019795 (E_RNA) where: Base-Base interactions energy: -1810.184 where: short stacking energy: -740.556 Base-Backbone interact. energy: -1.176 local terms energy: -774.659735 where: bonds (distance) C4'-P energy: -134.372 bonds (distance) P-C4' energy: -141.362 flat angles C4'-P-C4' energy: -149.476 flat angles P-C4'-P energy: -120.740 tors. eta vs tors. theta energy: -228.709 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2522.982086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.982086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.070472 (E_RNA) where: Base-Base interactions energy: -1811.838 where: short stacking energy: -760.960 Base-Backbone interact. energy: -0.937 local terms energy: -716.294945 where: bonds (distance) C4'-P energy: -111.609 bonds (distance) P-C4' energy: -131.581 flat angles C4'-P-C4' energy: -151.797 flat angles P-C4'-P energy: -101.010 tors. eta vs tors. theta energy: -220.298 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2461.102637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.102637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.141629 (E_RNA) where: Base-Base interactions energy: -1742.554 where: short stacking energy: -714.381 Base-Backbone interact. energy: -5.176 local terms energy: -716.411087 where: bonds (distance) C4'-P energy: -131.957 bonds (distance) P-C4' energy: -127.667 flat angles C4'-P-C4' energy: -143.548 flat angles P-C4'-P energy: -100.918 tors. eta vs tors. theta energy: -212.321 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2415.132427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.132427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.121439 (E_RNA) where: Base-Base interactions energy: -1760.707 where: short stacking energy: -704.277 Base-Backbone interact. energy: 0.688 local terms energy: -660.102394 where: bonds (distance) C4'-P energy: -105.561 bonds (distance) P-C4' energy: -103.218 flat angles C4'-P-C4' energy: -142.583 flat angles P-C4'-P energy: -91.708 tors. eta vs tors. theta energy: -217.032 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2311.101945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.101945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.087813 (E_RNA) where: Base-Base interactions energy: -1648.409 where: short stacking energy: -667.670 Base-Backbone interact. energy: -0.573 local terms energy: -664.105984 where: bonds (distance) C4'-P energy: -118.238 bonds (distance) P-C4' energy: -124.273 flat angles C4'-P-C4' energy: -140.143 flat angles P-C4'-P energy: -91.755 tors. eta vs tors. theta energy: -189.696 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2355.764899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.764899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.552231 (E_RNA) where: Base-Base interactions energy: -1712.073 where: short stacking energy: -697.355 Base-Backbone interact. energy: -4.651 local terms energy: -646.827976 where: bonds (distance) C4'-P energy: -94.358 bonds (distance) P-C4' energy: -117.992 flat angles C4'-P-C4' energy: -139.875 flat angles P-C4'-P energy: -92.453 tors. eta vs tors. theta energy: -202.150 Dist. restrs. and SS energy: 7.787 (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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2265.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.021944 (E_RNA) where: Base-Base interactions energy: -1659.406 where: short stacking energy: -687.974 Base-Backbone interact. energy: 0.688 local terms energy: -613.303944 where: bonds (distance) C4'-P energy: -89.355 bonds (distance) P-C4' energy: -106.227 flat angles C4'-P-C4' energy: -135.227 flat angles P-C4'-P energy: -89.517 tors. eta vs tors. theta energy: -192.978 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2205.569720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.569720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.169613 (E_RNA) where: Base-Base interactions energy: -1550.475 where: short stacking energy: -660.356 Base-Backbone interact. energy: -3.389 local terms energy: -656.305439 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -112.168 flat angles C4'-P-C4' energy: -141.145 flat angles P-C4'-P energy: -84.992 tors. eta vs tors. theta energy: -202.643 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2116.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.651334 (E_RNA) where: Base-Base interactions energy: -1558.526 where: short stacking energy: -624.955 Base-Backbone interact. energy: 7.811 local terms energy: -570.935721 where: bonds (distance) C4'-P energy: -106.037 bonds (distance) P-C4' energy: -86.935 flat angles C4'-P-C4' energy: -122.722 flat angles P-C4'-P energy: -81.907 tors. eta vs tors. theta energy: -173.334 Dist. restrs. and SS energy: 5.227 (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: 280 Temperature: 1.350000 Total energy: -2034.280262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.280262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.496711 (E_RNA) where: Base-Base interactions energy: -1443.179 where: short stacking energy: -578.234 Base-Backbone interact. energy: -0.275 local terms energy: -595.042870 where: bonds (distance) C4'-P energy: -103.240 bonds (distance) P-C4' energy: -99.383 flat angles C4'-P-C4' energy: -139.918 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -167.168 Dist. restrs. and SS energy: 4.216 (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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2572.713388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.713388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.043455 (E_RNA) where: Base-Base interactions energy: -1840.150 where: short stacking energy: -752.455 Base-Backbone interact. energy: -2.573 local terms energy: -733.319834 where: bonds (distance) C4'-P energy: -131.481 bonds (distance) P-C4' energy: -133.908 flat angles C4'-P-C4' energy: -144.459 flat angles P-C4'-P energy: -102.406 tors. eta vs tors. theta energy: -221.066 Dist. restrs. and SS energy: 3.330 (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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2517.663348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.663348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.939970 (E_RNA) where: Base-Base interactions energy: -1814.692 where: short stacking energy: -736.907 Base-Backbone interact. energy: -2.082 local terms energy: -706.166082 where: bonds (distance) C4'-P energy: -106.953 bonds (distance) P-C4' energy: -132.823 flat angles C4'-P-C4' energy: -150.348 flat angles P-C4'-P energy: -98.208 tors. eta vs tors. theta energy: -217.834 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2457.654322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.654322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.631370 (E_RNA) where: Base-Base interactions energy: -1728.088 where: short stacking energy: -729.743 Base-Backbone interact. energy: -2.280 local terms energy: -730.263557 where: bonds (distance) C4'-P energy: -121.857 bonds (distance) P-C4' energy: -135.211 flat angles C4'-P-C4' energy: -144.853 flat angles P-C4'-P energy: -110.207 tors. eta vs tors. theta energy: -218.137 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: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2425.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.311202 (E_RNA) where: Base-Base interactions energy: -1712.690 where: short stacking energy: -706.689 Base-Backbone interact. energy: -2.313 local terms energy: -716.308615 where: bonds (distance) C4'-P energy: -117.204 bonds (distance) P-C4' energy: -129.278 flat angles C4'-P-C4' energy: -147.974 flat angles P-C4'-P energy: -105.124 tors. eta vs tors. theta energy: -216.728 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2333.322553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.322553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.042861 (E_RNA) where: Base-Base interactions energy: -1681.161 where: short stacking energy: -714.368 Base-Backbone interact. energy: -3.685 local terms energy: -652.195981 where: bonds (distance) C4'-P energy: -115.873 bonds (distance) P-C4' energy: -112.232 flat angles C4'-P-C4' energy: -134.075 flat angles P-C4'-P energy: -81.627 tors. eta vs tors. theta energy: -208.389 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2338.285344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.285344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.349495 (E_RNA) where: Base-Base interactions energy: -1707.899 where: short stacking energy: -669.103 Base-Backbone interact. energy: 0.093 local terms energy: -636.543545 where: bonds (distance) C4'-P energy: -111.573 bonds (distance) P-C4' energy: -102.400 flat angles C4'-P-C4' energy: -135.594 flat angles P-C4'-P energy: -96.062 tors. eta vs tors. theta energy: -190.914 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2210.581588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.581588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.726920 (E_RNA) where: Base-Base interactions energy: -1610.789 where: short stacking energy: -650.048 Base-Backbone interact. energy: 4.511 local terms energy: -610.448119 where: bonds (distance) C4'-P energy: -81.082 bonds (distance) P-C4' energy: -119.220 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -86.574 tors. eta vs tors. theta energy: -187.000 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2162.215624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.215624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.708951 (E_RNA) where: Base-Base interactions energy: -1561.655 where: short stacking energy: -660.202 Base-Backbone interact. energy: 1.637 local terms energy: -608.691161 where: bonds (distance) C4'-P energy: -99.320 bonds (distance) P-C4' energy: -121.874 flat angles C4'-P-C4' energy: -121.802 flat angles P-C4'-P energy: -88.154 tors. eta vs tors. theta energy: -177.541 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2157.908409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.908409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.072963 (E_RNA) where: Base-Base interactions energy: -1569.059 where: short stacking energy: -640.589 Base-Backbone interact. energy: -2.051 local terms energy: -588.963466 where: bonds (distance) C4'-P energy: -89.035 bonds (distance) P-C4' energy: -104.918 flat angles C4'-P-C4' energy: -130.626 flat angles P-C4'-P energy: -78.497 tors. eta vs tors. theta energy: -185.888 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -2025.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.370715 (E_RNA) where: Base-Base interactions energy: -1446.295 where: short stacking energy: -580.673 Base-Backbone interact. energy: -2.337 local terms energy: -582.738452 where: bonds (distance) C4'-P energy: -101.002 bonds (distance) P-C4' energy: -113.173 flat angles C4'-P-C4' energy: -111.245 flat angles P-C4'-P energy: -66.056 tors. eta vs tors. theta energy: -191.263 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2585.878850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.878850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.380045 (E_RNA) where: Base-Base interactions energy: -1832.405 where: short stacking energy: -759.004 Base-Backbone interact. energy: -2.536 local terms energy: -754.438917 where: bonds (distance) C4'-P energy: -124.210 bonds (distance) P-C4' energy: -138.164 flat angles C4'-P-C4' energy: -155.426 flat angles P-C4'-P energy: -109.279 tors. eta vs tors. theta energy: -227.359 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2495.064050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.064050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.880955 (E_RNA) where: Base-Base interactions energy: -1783.900 where: short stacking energy: -727.471 Base-Backbone interact. energy: -1.242 local terms energy: -712.739301 where: bonds (distance) C4'-P energy: -130.196 bonds (distance) P-C4' energy: -111.361 flat angles C4'-P-C4' energy: -151.024 flat angles P-C4'-P energy: -100.924 tors. eta vs tors. theta energy: -219.234 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2444.666917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.666917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.653264 (E_RNA) where: Base-Base interactions energy: -1739.053 where: short stacking energy: -682.007 Base-Backbone interact. energy: -2.303 local terms energy: -706.297927 where: bonds (distance) C4'-P energy: -135.838 bonds (distance) P-C4' energy: -122.658 flat angles C4'-P-C4' energy: -142.561 flat angles P-C4'-P energy: -101.351 tors. eta vs tors. theta energy: -203.890 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. 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: -2410.486298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.486298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.665326 (E_RNA) where: Base-Base interactions energy: -1739.142 where: short stacking energy: -716.998 Base-Backbone interact. energy: -1.047 local terms energy: -677.475671 where: bonds (distance) C4'-P energy: -113.280 bonds (distance) P-C4' energy: -113.585 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -87.234 tors. eta vs tors. theta energy: -215.639 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2362.712129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.712129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.779445 (E_RNA) where: Base-Base interactions energy: -1690.102 where: short stacking energy: -727.683 Base-Backbone interact. energy: -2.698 local terms energy: -673.979702 where: bonds (distance) C4'-P energy: -122.421 bonds (distance) P-C4' energy: -125.847 flat angles C4'-P-C4' energy: -140.063 flat angles P-C4'-P energy: -80.925 tors. eta vs tors. theta energy: -204.724 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2317.499247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.499247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.219565 (E_RNA) where: Base-Base interactions energy: -1675.127 where: short stacking energy: -676.721 Base-Backbone interact. energy: 0.782 local terms energy: -651.874600 where: bonds (distance) C4'-P energy: -121.248 bonds (distance) P-C4' energy: -108.228 flat angles C4'-P-C4' energy: -141.600 flat angles P-C4'-P energy: -92.562 tors. eta vs tors. theta energy: -188.237 Dist. restrs. and SS energy: 8.720 (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: 282 Temperature: 1.200000 Total energy: -2214.221438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.221438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.889587 (E_RNA) where: Base-Base interactions energy: -1595.183 where: short stacking energy: -650.994 Base-Backbone interact. energy: -1.903 local terms energy: -623.803458 where: bonds (distance) C4'-P energy: -119.733 bonds (distance) P-C4' energy: -107.053 flat angles C4'-P-C4' energy: -121.587 flat angles P-C4'-P energy: -91.099 tors. eta vs tors. theta energy: -184.330 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2235.728248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.728248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.989458 (E_RNA) where: Base-Base interactions energy: -1632.080 where: short stacking energy: -664.094 Base-Backbone interact. energy: -1.930 local terms energy: -603.979561 where: bonds (distance) C4'-P energy: -97.542 bonds (distance) P-C4' energy: -105.670 flat angles C4'-P-C4' energy: -128.200 flat angles P-C4'-P energy: -80.879 tors. eta vs tors. theta energy: -191.689 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2126.242729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.242729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.273958 (E_RNA) where: Base-Base interactions energy: -1533.952 where: short stacking energy: -620.669 Base-Backbone interact. energy: -2.664 local terms energy: -592.657357 where: bonds (distance) C4'-P energy: -96.156 bonds (distance) P-C4' energy: -108.860 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -73.514 tors. eta vs tors. theta energy: -184.977 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -2016.700327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.700327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.544357 (E_RNA) where: Base-Base interactions energy: -1469.502 where: short stacking energy: -587.453 Base-Backbone interact. energy: -1.696 local terms energy: -553.346506 where: bonds (distance) C4'-P energy: -99.458 bonds (distance) P-C4' energy: -89.030 flat angles C4'-P-C4' energy: -114.621 flat angles P-C4'-P energy: -78.183 tors. eta vs tors. theta energy: -172.055 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2592.871103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.871103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.151844 (E_RNA) where: Base-Base interactions energy: -1836.539 where: short stacking energy: -767.893 Base-Backbone interact. energy: -1.572 local terms energy: -758.040319 where: bonds (distance) C4'-P energy: -133.737 bonds (distance) P-C4' energy: -134.824 flat angles C4'-P-C4' energy: -146.117 flat angles P-C4'-P energy: -110.713 tors. eta vs tors. theta energy: -232.650 Dist. restrs. and SS energy: 3.281 (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: 283 Temperature: 0.950000 Total energy: -2501.731017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.731017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.392540 (E_RNA) where: Base-Base interactions energy: -1792.341 where: short stacking energy: -749.600 Base-Backbone interact. energy: -0.245 local terms energy: -712.806433 where: bonds (distance) C4'-P energy: -111.169 bonds (distance) P-C4' energy: -127.398 flat angles C4'-P-C4' energy: -147.157 flat angles P-C4'-P energy: -104.735 tors. eta vs tors. theta energy: -222.348 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2460.255207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.255207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.574586 (E_RNA) where: Base-Base interactions energy: -1762.469 where: short stacking energy: -730.116 Base-Backbone interact. energy: 1.251 local terms energy: -705.356909 where: bonds (distance) C4'-P energy: -127.144 bonds (distance) P-C4' energy: -115.741 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -102.998 tors. eta vs tors. theta energy: -208.449 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2415.643332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.643332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.301397 (E_RNA) where: Base-Base interactions energy: -1721.995 where: short stacking energy: -714.150 Base-Backbone interact. energy: -3.273 local terms energy: -693.033177 where: bonds (distance) C4'-P energy: -123.973 bonds (distance) P-C4' energy: -122.044 flat angles C4'-P-C4' energy: -138.235 flat angles P-C4'-P energy: -103.508 tors. eta vs tors. theta energy: -205.273 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2373.616052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.616052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.713225 (E_RNA) where: Base-Base interactions energy: -1706.315 where: short stacking energy: -704.075 Base-Backbone interact. energy: -1.607 local terms energy: -672.790442 where: bonds (distance) C4'-P energy: -121.314 bonds (distance) P-C4' energy: -105.421 flat angles C4'-P-C4' energy: -143.191 flat angles P-C4'-P energy: -91.640 tors. eta vs tors. theta energy: -211.225 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2327.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.952832 (E_RNA) where: Base-Base interactions energy: -1674.330 where: short stacking energy: -685.989 Base-Backbone interact. energy: -1.697 local terms energy: -658.925901 where: bonds (distance) C4'-P energy: -110.598 bonds (distance) P-C4' energy: -115.724 flat angles C4'-P-C4' energy: -140.353 flat angles P-C4'-P energy: -90.750 tors. eta vs tors. theta energy: -201.500 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2238.604829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.604829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.892409 (E_RNA) where: Base-Base interactions energy: -1622.784 where: short stacking energy: -656.716 Base-Backbone interact. energy: -4.071 local terms energy: -617.037147 where: bonds (distance) C4'-P energy: -101.815 bonds (distance) P-C4' energy: -107.111 flat angles C4'-P-C4' energy: -127.052 flat angles P-C4'-P energy: -81.703 tors. eta vs tors. theta energy: -199.356 Dist. restrs. and SS energy: 5.288 (S_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: 283 Temperature: 1.250000 Total energy: -2202.444068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.444068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.669576 (E_RNA) where: Base-Base interactions energy: -1611.502 where: short stacking energy: -640.506 Base-Backbone interact. energy: -2.936 local terms energy: -591.231845 where: bonds (distance) C4'-P energy: -108.151 bonds (distance) P-C4' energy: -95.156 flat angles C4'-P-C4' energy: -130.201 flat angles P-C4'-P energy: -74.010 tors. eta vs tors. theta energy: -183.714 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2113.550601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.550601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.824840 (E_RNA) where: Base-Base interactions energy: -1538.104 where: short stacking energy: -612.305 Base-Backbone interact. energy: 3.271 local terms energy: -583.991745 where: bonds (distance) C4'-P energy: -106.853 bonds (distance) P-C4' energy: -94.981 flat angles C4'-P-C4' energy: -133.657 flat angles P-C4'-P energy: -70.313 tors. eta vs tors. theta energy: -178.187 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1957.480044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.480044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.074406 (E_RNA) where: Base-Base interactions energy: -1411.003 where: short stacking energy: -577.464 Base-Backbone interact. energy: 1.783 local terms energy: -558.853988 where: bonds (distance) C4'-P energy: -86.795 bonds (distance) P-C4' energy: -107.520 flat angles C4'-P-C4' energy: -132.141 flat angles P-C4'-P energy: -65.911 tors. eta vs tors. theta energy: -166.487 Dist. restrs. and SS energy: 10.594 (S_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: 284 Temperature: 0.900000 Total energy: -2563.158759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.158759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.474295 (E_RNA) where: Base-Base interactions energy: -1832.689 where: short stacking energy: -753.808 Base-Backbone interact. energy: -2.413 local terms energy: -732.372515 where: bonds (distance) C4'-P energy: -144.406 bonds (distance) P-C4' energy: -129.508 flat angles C4'-P-C4' energy: -150.673 flat angles P-C4'-P energy: -89.217 tors. eta vs tors. theta energy: -218.569 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2525.524413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.524413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.727288 (E_RNA) where: Base-Base interactions energy: -1794.592 where: short stacking energy: -735.837 Base-Backbone interact. energy: -0.524 local terms energy: -733.611128 where: bonds (distance) C4'-P energy: -127.172 bonds (distance) P-C4' energy: -136.266 flat angles C4'-P-C4' energy: -158.613 flat angles P-C4'-P energy: -101.156 tors. eta vs tors. theta energy: -210.404 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2465.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.180595 (E_RNA) where: Base-Base interactions energy: -1772.952 where: short stacking energy: -733.274 Base-Backbone interact. energy: -2.140 local terms energy: -693.089019 where: bonds (distance) C4'-P energy: -114.841 bonds (distance) P-C4' energy: -119.607 flat angles C4'-P-C4' energy: -147.719 flat angles P-C4'-P energy: -94.927 tors. eta vs tors. theta energy: -215.996 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2431.580260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.580260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.780189 (E_RNA) where: Base-Base interactions energy: -1754.651 where: short stacking energy: -714.533 Base-Backbone interact. energy: -2.086 local terms energy: -677.043592 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -115.461 flat angles C4'-P-C4' energy: -137.572 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -207.663 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: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2340.655376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.655376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.462633 (E_RNA) where: Base-Base interactions energy: -1683.594 where: short stacking energy: -700.124 Base-Backbone interact. energy: -3.321 local terms energy: -659.547423 where: bonds (distance) C4'-P energy: -115.714 bonds (distance) P-C4' energy: -112.737 flat angles C4'-P-C4' energy: -148.374 flat angles P-C4'-P energy: -81.786 tors. eta vs tors. theta energy: -200.937 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2326.752485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.752485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.631170 (E_RNA) where: Base-Base interactions energy: -1688.353 where: short stacking energy: -687.208 Base-Backbone interact. energy: 0.097 local terms energy: -644.374784 where: bonds (distance) C4'-P energy: -92.143 bonds (distance) P-C4' energy: -123.624 flat angles C4'-P-C4' energy: -128.181 flat angles P-C4'-P energy: -98.777 tors. eta vs tors. theta energy: -201.650 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2226.123245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.123245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.531642 (E_RNA) where: Base-Base interactions energy: -1605.218 where: short stacking energy: -659.090 Base-Backbone interact. energy: -2.411 local terms energy: -621.902356 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -114.089 flat angles C4'-P-C4' energy: -129.286 flat angles P-C4'-P energy: -85.243 tors. eta vs tors. theta energy: -186.767 Dist. restrs. and SS energy: 3.408 (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: 284 Temperature: 1.250000 Total energy: -2176.254412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.897608 (E_RNA) where: Base-Base interactions energy: -1556.178 where: short stacking energy: -620.627 Base-Backbone interact. energy: -1.169 local terms energy: -622.550325 where: bonds (distance) C4'-P energy: -103.151 bonds (distance) P-C4' energy: -121.413 flat angles C4'-P-C4' energy: -134.565 flat angles P-C4'-P energy: -80.472 tors. eta vs tors. theta energy: -182.949 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2108.398444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.398444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.867021 (E_RNA) where: Base-Base interactions energy: -1498.178 where: short stacking energy: -645.067 Base-Backbone interact. energy: -2.114 local terms energy: -615.575200 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -105.213 flat angles C4'-P-C4' energy: -130.615 flat angles P-C4'-P energy: -90.328 tors. eta vs tors. theta energy: -189.454 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1999.259438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.259438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.380277 (E_RNA) where: Base-Base interactions energy: -1455.435 where: short stacking energy: -565.342 Base-Backbone interact. energy: -3.004 local terms energy: -547.941775 where: bonds (distance) C4'-P energy: -103.398 bonds (distance) P-C4' energy: -100.567 flat angles C4'-P-C4' energy: -117.855 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -164.178 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2582.078833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.078833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.289307 (E_RNA) where: Base-Base interactions energy: -1857.574 where: short stacking energy: -766.484 Base-Backbone interact. energy: -1.955 local terms energy: -725.760793 where: bonds (distance) C4'-P energy: -121.760 bonds (distance) P-C4' energy: -129.887 flat angles C4'-P-C4' energy: -146.980 flat angles P-C4'-P energy: -104.524 tors. eta vs tors. theta energy: -222.609 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2533.950881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.950881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.938253 (E_RNA) where: Base-Base interactions energy: -1803.605 where: short stacking energy: -725.602 Base-Backbone interact. energy: -5.311 local terms energy: -728.021290 where: bonds (distance) C4'-P energy: -114.772 bonds (distance) P-C4' energy: -130.794 flat angles C4'-P-C4' energy: -154.060 flat angles P-C4'-P energy: -106.903 tors. eta vs tors. theta energy: -221.492 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2427.519831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.519831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.324016 (E_RNA) where: Base-Base interactions energy: -1744.957 where: short stacking energy: -718.386 Base-Backbone interact. energy: -4.010 local terms energy: -681.357149 where: bonds (distance) C4'-P energy: -124.668 bonds (distance) P-C4' energy: -121.587 flat angles C4'-P-C4' energy: -132.507 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -210.470 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2447.688850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.688850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.355624 (E_RNA) where: Base-Base interactions energy: -1774.981 where: short stacking energy: -731.233 Base-Backbone interact. energy: -1.175 local terms energy: -677.198933 where: bonds (distance) C4'-P energy: -110.854 bonds (distance) P-C4' energy: -109.546 flat angles C4'-P-C4' energy: -137.824 flat angles P-C4'-P energy: -98.522 tors. eta vs tors. theta energy: -220.453 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2363.282015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.410819 (E_RNA) where: Base-Base interactions energy: -1680.644 where: short stacking energy: -697.521 Base-Backbone interact. energy: -2.147 local terms energy: -683.620278 where: bonds (distance) C4'-P energy: -123.143 bonds (distance) P-C4' energy: -111.680 flat angles C4'-P-C4' energy: -150.878 flat angles P-C4'-P energy: -99.751 tors. eta vs tors. theta energy: -198.168 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2318.146742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.146742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.484810 (E_RNA) where: Base-Base interactions energy: -1686.219 where: short stacking energy: -682.990 Base-Backbone interact. energy: -4.128 local terms energy: -634.137531 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -104.406 flat angles C4'-P-C4' energy: -140.485 flat angles P-C4'-P energy: -88.425 tors. eta vs tors. theta energy: -189.202 Dist. restrs. and SS energy: 6.338 (S_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: 285 Temperature: 1.200000 Total energy: -2264.371530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.371530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.268136 (E_RNA) where: Base-Base interactions energy: -1614.612 where: short stacking energy: -669.832 Base-Backbone interact. energy: -2.023 local terms energy: -651.633141 where: bonds (distance) C4'-P energy: -124.517 bonds (distance) P-C4' energy: -114.074 flat angles C4'-P-C4' energy: -127.680 flat angles P-C4'-P energy: -92.263 tors. eta vs tors. theta energy: -193.099 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2163.414030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.414030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.579890 (E_RNA) where: Base-Base interactions energy: -1541.615 where: short stacking energy: -634.971 Base-Backbone interact. energy: 0.198 local terms energy: -627.162956 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -104.317 flat angles C4'-P-C4' energy: -135.725 flat angles P-C4'-P energy: -97.344 tors. eta vs tors. theta energy: -175.896 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2165.173356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.173356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.520657 (E_RNA) where: Base-Base interactions energy: -1552.843 where: short stacking energy: -642.721 Base-Backbone interact. energy: -0.759 local terms energy: -615.919317 where: bonds (distance) C4'-P energy: -110.999 bonds (distance) P-C4' energy: -107.786 flat angles C4'-P-C4' energy: -128.361 flat angles P-C4'-P energy: -83.340 tors. eta vs tors. theta energy: -185.433 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -2015.812862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.812862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.656735 (E_RNA) where: Base-Base interactions energy: -1460.172 where: short stacking energy: -592.134 Base-Backbone interact. energy: -3.235 local terms energy: -560.250190 where: bonds (distance) C4'-P energy: -108.001 bonds (distance) P-C4' energy: -85.386 flat angles C4'-P-C4' energy: -123.443 flat angles P-C4'-P energy: -69.749 tors. eta vs tors. theta energy: -173.672 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2573.560390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.560390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.995676 (E_RNA) where: Base-Base interactions energy: -1849.372 where: short stacking energy: -756.902 Base-Backbone interact. energy: -3.348 local terms energy: -725.275286 where: bonds (distance) C4'-P energy: -128.453 bonds (distance) P-C4' energy: -125.028 flat angles C4'-P-C4' energy: -148.449 flat angles P-C4'-P energy: -99.737 tors. eta vs tors. theta energy: -223.608 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: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2522.842771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.842771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.874525 (E_RNA) where: Base-Base interactions energy: -1792.216 where: short stacking energy: -734.911 Base-Backbone interact. energy: 0.631 local terms energy: -733.289344 where: bonds (distance) C4'-P energy: -124.871 bonds (distance) P-C4' energy: -124.527 flat angles C4'-P-C4' energy: -158.710 flat angles P-C4'-P energy: -106.257 tors. eta vs tors. theta energy: -218.924 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2465.309856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.309856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.488764 (E_RNA) where: Base-Base interactions energy: -1784.754 where: short stacking energy: -723.174 Base-Backbone interact. energy: -0.587 local terms energy: -683.147872 where: bonds (distance) C4'-P energy: -105.245 bonds (distance) P-C4' energy: -121.758 flat angles C4'-P-C4' energy: -141.864 flat angles P-C4'-P energy: -106.611 tors. eta vs tors. theta energy: -207.670 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2379.875177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.875177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.799158 (E_RNA) where: Base-Base interactions energy: -1722.570 where: short stacking energy: -720.725 Base-Backbone interact. energy: -2.266 local terms energy: -659.963369 where: bonds (distance) C4'-P energy: -104.123 bonds (distance) P-C4' energy: -112.563 flat angles C4'-P-C4' energy: -134.298 flat angles P-C4'-P energy: -100.493 tors. eta vs tors. theta energy: -208.486 Dist. restrs. and SS energy: 4.924 (S_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: 286 Temperature: 1.100000 Total energy: -2352.693361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.693361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.155057 (E_RNA) where: Base-Base interactions energy: -1698.867 where: short stacking energy: -701.498 Base-Backbone interact. energy: -2.826 local terms energy: -655.462466 where: bonds (distance) C4'-P energy: -120.186 bonds (distance) P-C4' energy: -113.505 flat angles C4'-P-C4' energy: -142.271 flat angles P-C4'-P energy: -87.644 tors. eta vs tors. theta energy: -191.856 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2329.578781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.578781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.706313 (E_RNA) where: Base-Base interactions energy: -1698.602 where: short stacking energy: -699.931 Base-Backbone interact. energy: -0.022 local terms energy: -639.082221 where: bonds (distance) C4'-P energy: -104.110 bonds (distance) P-C4' energy: -115.470 flat angles C4'-P-C4' energy: -132.807 flat angles P-C4'-P energy: -96.306 tors. eta vs tors. theta energy: -190.389 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2252.486441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.486441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.799604 (E_RNA) where: Base-Base interactions energy: -1595.492 where: short stacking energy: -653.281 Base-Backbone interact. energy: 0.579 local terms energy: -659.886677 where: bonds (distance) C4'-P energy: -110.730 bonds (distance) P-C4' energy: -117.934 flat angles C4'-P-C4' energy: -143.373 flat angles P-C4'-P energy: -101.574 tors. eta vs tors. theta energy: -186.275 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2178.810414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.810414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.231895 (E_RNA) where: Base-Base interactions energy: -1600.109 where: short stacking energy: -631.614 Base-Backbone interact. energy: -0.033 local terms energy: -583.090017 where: bonds (distance) C4'-P energy: -87.514 bonds (distance) P-C4' energy: -118.251 flat angles C4'-P-C4' energy: -119.958 flat angles P-C4'-P energy: -69.871 tors. eta vs tors. theta energy: -187.496 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2097.998110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.998110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.366797 (E_RNA) where: Base-Base interactions energy: -1510.977 where: short stacking energy: -614.175 Base-Backbone interact. energy: -1.705 local terms energy: -587.684136 where: bonds (distance) C4'-P energy: -106.494 bonds (distance) P-C4' energy: -117.910 flat angles C4'-P-C4' energy: -121.361 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -181.067 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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -2016.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.131880 (E_RNA) where: Base-Base interactions energy: -1455.238 where: short stacking energy: -595.939 Base-Backbone interact. energy: -1.796 local terms energy: -569.097846 where: bonds (distance) C4'-P energy: -101.641 bonds (distance) P-C4' energy: -99.719 flat angles C4'-P-C4' energy: -120.913 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -170.386 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2567.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.446246 (E_RNA) where: Base-Base interactions energy: -1841.587 where: short stacking energy: -764.706 Base-Backbone interact. energy: 0.604 local terms energy: -730.463143 where: bonds (distance) C4'-P energy: -126.827 bonds (distance) P-C4' energy: -125.930 flat angles C4'-P-C4' energy: -153.516 flat angles P-C4'-P energy: -100.513 tors. eta vs tors. theta energy: -223.677 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2525.811840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.811840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.419697 (E_RNA) where: Base-Base interactions energy: -1811.743 where: short stacking energy: -764.568 Base-Backbone interact. energy: -4.454 local terms energy: -713.222243 where: bonds (distance) C4'-P energy: -131.401 bonds (distance) P-C4' energy: -115.414 flat angles C4'-P-C4' energy: -147.300 flat angles P-C4'-P energy: -96.844 tors. eta vs tors. theta energy: -222.264 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2475.866986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.492856 (E_RNA) where: Base-Base interactions energy: -1780.300 where: short stacking energy: -728.393 Base-Backbone interact. energy: -1.863 local terms energy: -696.330026 where: bonds (distance) C4'-P energy: -118.208 bonds (distance) P-C4' energy: -123.756 flat angles C4'-P-C4' energy: -144.371 flat angles P-C4'-P energy: -94.002 tors. eta vs tors. theta energy: -215.993 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2423.795840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.795840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.542863 (E_RNA) where: Base-Base interactions energy: -1733.546 where: short stacking energy: -705.331 Base-Backbone interact. energy: -0.704 local terms energy: -692.292471 where: bonds (distance) C4'-P energy: -122.440 bonds (distance) P-C4' energy: -113.823 flat angles C4'-P-C4' energy: -143.179 flat angles P-C4'-P energy: -105.055 tors. eta vs tors. theta energy: -207.795 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2340.648988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.648988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.747261 (E_RNA) where: Base-Base interactions energy: -1678.253 where: short stacking energy: -714.192 Base-Backbone interact. energy: -0.115 local terms energy: -666.379479 where: bonds (distance) C4'-P energy: -117.748 bonds (distance) P-C4' energy: -122.366 flat angles C4'-P-C4' energy: -133.972 flat angles P-C4'-P energy: -82.757 tors. eta vs tors. theta energy: -209.535 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2315.033204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.033204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.558526 (E_RNA) where: Base-Base interactions energy: -1685.757 where: short stacking energy: -659.692 Base-Backbone interact. energy: -3.017 local terms energy: -631.784901 where: bonds (distance) C4'-P energy: -108.148 bonds (distance) P-C4' energy: -106.852 flat angles C4'-P-C4' energy: -141.540 flat angles P-C4'-P energy: -79.021 tors. eta vs tors. theta energy: -196.224 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2240.588634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.588634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.057225 (E_RNA) where: Base-Base interactions energy: -1608.391 where: short stacking energy: -678.012 Base-Backbone interact. energy: -1.466 local terms energy: -634.199722 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -110.098 flat angles C4'-P-C4' energy: -143.148 flat angles P-C4'-P energy: -82.639 tors. eta vs tors. theta energy: -192.257 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2182.835699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.835699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.370690 (E_RNA) where: Base-Base interactions energy: -1597.533 where: short stacking energy: -657.668 Base-Backbone interact. energy: 0.136 local terms energy: -589.973894 where: bonds (distance) C4'-P energy: -99.505 bonds (distance) P-C4' energy: -106.685 flat angles C4'-P-C4' energy: -120.994 flat angles P-C4'-P energy: -73.374 tors. eta vs tors. theta energy: -189.416 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2144.229747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.229747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.216786 (E_RNA) where: Base-Base interactions energy: -1528.395 where: short stacking energy: -619.876 Base-Backbone interact. energy: 0.843 local terms energy: -625.665238 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -119.865 flat angles C4'-P-C4' energy: -121.090 flat angles P-C4'-P energy: -85.417 tors. eta vs tors. theta energy: -191.417 Dist. restrs. and SS energy: 8.987 (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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1981.591661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.591661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.917855 (E_RNA) where: Base-Base interactions energy: -1426.717 where: short stacking energy: -563.566 Base-Backbone interact. energy: -0.091 local terms energy: -561.109459 where: bonds (distance) C4'-P energy: -100.624 bonds (distance) P-C4' energy: -109.172 flat angles C4'-P-C4' energy: -111.317 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: -175.344 Dist. restrs. and SS energy: 6.326 (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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2582.644707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.644707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.269318 (E_RNA) where: Base-Base interactions energy: -1871.315 where: short stacking energy: -748.266 Base-Backbone interact. energy: 0.061 local terms energy: -714.015953 where: bonds (distance) C4'-P energy: -129.498 bonds (distance) P-C4' energy: -124.103 flat angles C4'-P-C4' energy: -150.542 flat angles P-C4'-P energy: -94.799 tors. eta vs tors. theta energy: -215.074 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2517.354895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.354895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.033779 (E_RNA) where: Base-Base interactions energy: -1821.981 where: short stacking energy: -758.233 Base-Backbone interact. energy: -0.435 local terms energy: -696.618109 where: bonds (distance) C4'-P energy: -101.716 bonds (distance) P-C4' energy: -132.712 flat angles C4'-P-C4' energy: -149.547 flat angles P-C4'-P energy: -95.091 tors. eta vs tors. theta energy: -217.552 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2498.025450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.025450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.052813 (E_RNA) where: Base-Base interactions energy: -1785.158 where: short stacking energy: -736.062 Base-Backbone interact. energy: -0.013 local terms energy: -717.881513 where: bonds (distance) C4'-P energy: -128.004 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -140.538 flat angles P-C4'-P energy: -102.031 tors. eta vs tors. theta energy: -210.851 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2374.622947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.622947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.330164 (E_RNA) where: Base-Base interactions energy: -1717.680 where: short stacking energy: -704.871 Base-Backbone interact. energy: -0.685 local terms energy: -660.965309 where: bonds (distance) C4'-P energy: -117.537 bonds (distance) P-C4' energy: -118.734 flat angles C4'-P-C4' energy: -131.651 flat angles P-C4'-P energy: -91.507 tors. eta vs tors. theta energy: -201.536 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2347.870460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.870460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.820557 (E_RNA) where: Base-Base interactions energy: -1693.867 where: short stacking energy: -707.199 Base-Backbone interact. energy: -3.202 local terms energy: -652.751279 where: bonds (distance) C4'-P energy: -113.919 bonds (distance) P-C4' energy: -114.633 flat angles C4'-P-C4' energy: -135.737 flat angles P-C4'-P energy: -80.142 tors. eta vs tors. theta energy: -208.321 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2289.722806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.722806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.062669 (E_RNA) where: Base-Base interactions energy: -1656.650 where: short stacking energy: -676.475 Base-Backbone interact. energy: 2.582 local terms energy: -637.994947 where: bonds (distance) C4'-P energy: -111.751 bonds (distance) P-C4' energy: -104.408 flat angles C4'-P-C4' energy: -145.440 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -198.894 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2218.963467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.963467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.594653 (E_RNA) where: Base-Base interactions energy: -1567.523 where: short stacking energy: -666.081 Base-Backbone interact. energy: 0.271 local terms energy: -654.343214 where: bonds (distance) C4'-P energy: -101.809 bonds (distance) P-C4' energy: -136.880 flat angles C4'-P-C4' energy: -146.873 flat angles P-C4'-P energy: -85.309 tors. eta vs tors. theta energy: -183.472 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2156.084156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.084156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.044061 (E_RNA) where: Base-Base interactions energy: -1566.803 where: short stacking energy: -650.008 Base-Backbone interact. energy: -1.848 local terms energy: -590.393157 where: bonds (distance) C4'-P energy: -94.943 bonds (distance) P-C4' energy: -86.993 flat angles C4'-P-C4' energy: -129.822 flat angles P-C4'-P energy: -87.903 tors. eta vs tors. theta energy: -190.732 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2152.078051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.078051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.953765 (E_RNA) where: Base-Base interactions energy: -1538.757 where: short stacking energy: -618.053 Base-Backbone interact. energy: -0.609 local terms energy: -617.587720 where: bonds (distance) C4'-P energy: -96.475 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -126.030 flat angles P-C4'-P energy: -80.687 tors. eta vs tors. theta energy: -190.328 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -2010.170173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.170173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.254747 (E_RNA) where: Base-Base interactions energy: -1429.960 where: short stacking energy: -564.100 Base-Backbone interact. energy: -2.077 local terms energy: -585.217898 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -112.412 flat angles C4'-P-C4' energy: -127.336 flat angles P-C4'-P energy: -84.695 tors. eta vs tors. theta energy: -175.045 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2570.650023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.650023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.386192 (E_RNA) where: Base-Base interactions energy: -1833.450 where: short stacking energy: -766.123 Base-Backbone interact. energy: -1.288 local terms energy: -738.649030 where: bonds (distance) C4'-P energy: -136.711 bonds (distance) P-C4' energy: -133.186 flat angles C4'-P-C4' energy: -151.205 flat angles P-C4'-P energy: -92.040 tors. eta vs tors. theta energy: -225.507 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2528.671912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.671912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.104930 (E_RNA) where: Base-Base interactions energy: -1816.710 where: short stacking energy: -751.858 Base-Backbone interact. energy: -0.854 local terms energy: -712.541376 where: bonds (distance) C4'-P energy: -122.765 bonds (distance) P-C4' energy: -128.127 flat angles C4'-P-C4' energy: -149.122 flat angles P-C4'-P energy: -105.226 tors. eta vs tors. theta energy: -207.301 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2504.488380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.488380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.104460 (E_RNA) where: Base-Base interactions energy: -1813.144 where: short stacking energy: -746.104 Base-Backbone interact. energy: -2.244 local terms energy: -692.716864 where: bonds (distance) C4'-P energy: -114.686 bonds (distance) P-C4' energy: -119.048 flat angles C4'-P-C4' energy: -137.012 flat angles P-C4'-P energy: -104.945 tors. eta vs tors. theta energy: -217.024 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2408.911085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.911085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.679064 (E_RNA) where: Base-Base interactions energy: -1725.762 where: short stacking energy: -715.698 Base-Backbone interact. energy: 1.916 local terms energy: -690.833770 where: bonds (distance) C4'-P energy: -135.898 bonds (distance) P-C4' energy: -115.349 flat angles C4'-P-C4' energy: -136.936 flat angles P-C4'-P energy: -100.775 tors. eta vs tors. theta energy: -201.875 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2369.788249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.788249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.096248 (E_RNA) where: Base-Base interactions energy: -1700.661 where: short stacking energy: -712.471 Base-Backbone interact. energy: 0.336 local terms energy: -671.771701 where: bonds (distance) C4'-P energy: -116.797 bonds (distance) P-C4' energy: -117.448 flat angles C4'-P-C4' energy: -137.322 flat angles P-C4'-P energy: -85.980 tors. eta vs tors. theta energy: -214.225 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2300.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.277677 (E_RNA) where: Base-Base interactions energy: -1670.812 where: short stacking energy: -674.830 Base-Backbone interact. energy: -2.207 local terms energy: -634.259318 where: bonds (distance) C4'-P energy: -98.797 bonds (distance) P-C4' energy: -125.847 flat angles C4'-P-C4' energy: -138.575 flat angles P-C4'-P energy: -77.616 tors. eta vs tors. theta energy: -193.425 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2246.276820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.276820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.009366 (E_RNA) where: Base-Base interactions energy: -1615.706 where: short stacking energy: -665.650 Base-Backbone interact. energy: 1.199 local terms energy: -633.501506 where: bonds (distance) C4'-P energy: -122.632 bonds (distance) P-C4' energy: -108.430 flat angles C4'-P-C4' energy: -127.480 flat angles P-C4'-P energy: -79.771 tors. eta vs tors. theta energy: -195.188 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2142.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.821416 (E_RNA) where: Base-Base interactions energy: -1583.743 where: short stacking energy: -645.084 Base-Backbone interact. energy: -3.568 local terms energy: -559.510699 where: bonds (distance) C4'-P energy: -94.423 bonds (distance) P-C4' energy: -87.422 flat angles C4'-P-C4' energy: -127.276 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -184.388 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2087.403098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.403098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.128207 (E_RNA) where: Base-Base interactions energy: -1533.390 where: short stacking energy: -603.893 Base-Backbone interact. energy: -0.508 local terms energy: -559.229493 where: bonds (distance) C4'-P energy: -83.553 bonds (distance) P-C4' energy: -93.058 flat angles C4'-P-C4' energy: -137.712 flat angles P-C4'-P energy: -70.855 tors. eta vs tors. theta energy: -174.052 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -2010.695085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.695085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.684286 (E_RNA) where: Base-Base interactions energy: -1491.087 where: short stacking energy: -587.843 Base-Backbone interact. energy: -0.220 local terms energy: -527.377910 where: bonds (distance) C4'-P energy: -99.840 bonds (distance) P-C4' energy: -87.289 flat angles C4'-P-C4' energy: -114.417 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -162.136 Dist. restrs. and SS energy: 7.989 (S_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: 290 Temperature: 0.900000 Total energy: -2569.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.825143 (E_RNA) where: Base-Base interactions energy: -1832.382 where: short stacking energy: -751.726 Base-Backbone interact. energy: -5.895 local terms energy: -735.547815 where: bonds (distance) C4'-P energy: -128.439 bonds (distance) P-C4' energy: -129.201 flat angles C4'-P-C4' energy: -155.218 flat angles P-C4'-P energy: -104.203 tors. eta vs tors. theta energy: -218.487 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: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2520.038823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.038823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.838583 (E_RNA) where: Base-Base interactions energy: -1806.461 where: short stacking energy: -725.821 Base-Backbone interact. energy: -5.496 local terms energy: -710.881265 where: bonds (distance) C4'-P energy: -120.712 bonds (distance) P-C4' energy: -131.792 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -102.046 tors. eta vs tors. theta energy: -209.332 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2483.700520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.700520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.366345 (E_RNA) where: Base-Base interactions energy: -1775.571 where: short stacking energy: -724.419 Base-Backbone interact. energy: -2.665 local terms energy: -709.130430 where: bonds (distance) C4'-P energy: -119.384 bonds (distance) P-C4' energy: -131.982 flat angles C4'-P-C4' energy: -144.943 flat angles P-C4'-P energy: -99.994 tors. eta vs tors. theta energy: -212.826 Dist. restrs. and SS energy: 3.666 (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: 290 Temperature: 1.050000 Total energy: -2387.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.616413 (E_RNA) where: Base-Base interactions energy: -1709.268 where: short stacking energy: -709.688 Base-Backbone interact. energy: -1.521 local terms energy: -679.827703 where: bonds (distance) C4'-P energy: -116.354 bonds (distance) P-C4' energy: -124.967 flat angles C4'-P-C4' energy: -145.440 flat angles P-C4'-P energy: -95.087 tors. eta vs tors. theta energy: -197.980 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2374.062441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.062441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.724581 (E_RNA) where: Base-Base interactions energy: -1718.577 where: short stacking energy: -705.133 Base-Backbone interact. energy: -3.007 local terms energy: -655.140813 where: bonds (distance) C4'-P energy: -121.165 bonds (distance) P-C4' energy: -110.164 flat angles C4'-P-C4' energy: -128.126 flat angles P-C4'-P energy: -97.772 tors. eta vs tors. theta energy: -197.915 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2321.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.816579 (E_RNA) where: Base-Base interactions energy: -1676.182 where: short stacking energy: -692.172 Base-Backbone interact. energy: -3.033 local terms energy: -648.601549 where: bonds (distance) C4'-P energy: -97.928 bonds (distance) P-C4' energy: -101.432 flat angles C4'-P-C4' energy: -153.196 flat angles P-C4'-P energy: -92.821 tors. eta vs tors. theta energy: -203.225 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2253.170067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.170067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.566776 (E_RNA) where: Base-Base interactions energy: -1632.166 where: short stacking energy: -642.895 Base-Backbone interact. energy: 2.162 local terms energy: -625.563085 where: bonds (distance) C4'-P energy: -115.471 bonds (distance) P-C4' energy: -111.987 flat angles C4'-P-C4' energy: -110.434 flat angles P-C4'-P energy: -86.244 tors. eta vs tors. theta energy: -201.427 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2191.505020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.505020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.034678 (E_RNA) where: Base-Base interactions energy: -1578.872 where: short stacking energy: -633.648 Base-Backbone interact. energy: -3.933 local terms energy: -611.229813 where: bonds (distance) C4'-P energy: -116.406 bonds (distance) P-C4' energy: -93.018 flat angles C4'-P-C4' energy: -137.348 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -180.454 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2116.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.566749 (E_RNA) where: Base-Base interactions energy: -1551.580 where: short stacking energy: -620.536 Base-Backbone interact. energy: -0.581 local terms energy: -568.405462 where: bonds (distance) C4'-P energy: -103.753 bonds (distance) P-C4' energy: -107.300 flat angles C4'-P-C4' energy: -121.421 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -175.230 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -2024.085402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.085402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.111220 (E_RNA) where: Base-Base interactions energy: -1469.959 where: short stacking energy: -583.614 Base-Backbone interact. energy: -1.767 local terms energy: -559.384784 where: bonds (distance) C4'-P energy: -89.472 bonds (distance) P-C4' energy: -95.206 flat angles C4'-P-C4' energy: -131.511 flat angles P-C4'-P energy: -78.187 tors. eta vs tors. theta energy: -165.008 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2611.638320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.638320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.516104 (E_RNA) where: Base-Base interactions energy: -1853.930 where: short stacking energy: -760.012 Base-Backbone interact. energy: -2.489 local terms energy: -759.097000 where: bonds (distance) C4'-P energy: -127.225 bonds (distance) P-C4' energy: -133.032 flat angles C4'-P-C4' energy: -159.820 flat angles P-C4'-P energy: -110.245 tors. eta vs tors. theta energy: -228.775 Dist. restrs. and SS energy: 3.878 (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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2518.561253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.561253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.281848 (E_RNA) where: Base-Base interactions energy: -1808.265 where: short stacking energy: -736.562 Base-Backbone interact. energy: -2.018 local terms energy: -710.998804 where: bonds (distance) C4'-P energy: -130.998 bonds (distance) P-C4' energy: -118.002 flat angles C4'-P-C4' energy: -149.478 flat angles P-C4'-P energy: -95.568 tors. eta vs tors. theta energy: -216.953 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2474.020028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.020028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.431293 (E_RNA) where: Base-Base interactions energy: -1792.782 where: short stacking energy: -725.212 Base-Backbone interact. energy: -0.344 local terms energy: -684.305179 where: bonds (distance) C4'-P energy: -118.929 bonds (distance) P-C4' energy: -127.219 flat angles C4'-P-C4' energy: -138.636 flat angles P-C4'-P energy: -86.490 tors. eta vs tors. theta energy: -213.031 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2407.490788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.490788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.472204 (E_RNA) where: Base-Base interactions energy: -1743.581 where: short stacking energy: -725.416 Base-Backbone interact. energy: -1.880 local terms energy: -665.011032 where: bonds (distance) C4'-P energy: -97.732 bonds (distance) P-C4' energy: -118.967 flat angles C4'-P-C4' energy: -145.941 flat angles P-C4'-P energy: -86.864 tors. eta vs tors. theta energy: -215.507 Dist. restrs. and SS energy: 2.981 (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: 291 Temperature: 1.100000 Total energy: -2356.056188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.056188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.055270 (E_RNA) where: Base-Base interactions energy: -1707.193 where: short stacking energy: -702.015 Base-Backbone interact. energy: -1.401 local terms energy: -650.461699 where: bonds (distance) C4'-P energy: -103.186 bonds (distance) P-C4' energy: -114.188 flat angles C4'-P-C4' energy: -142.628 flat angles P-C4'-P energy: -94.891 tors. eta vs tors. theta energy: -195.568 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2312.107027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.107027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.019013 (E_RNA) where: Base-Base interactions energy: -1653.259 where: short stacking energy: -675.592 Base-Backbone interact. energy: -3.522 local terms energy: -662.238498 where: bonds (distance) C4'-P energy: -113.194 bonds (distance) P-C4' energy: -115.773 flat angles C4'-P-C4' energy: -136.725 flat angles P-C4'-P energy: -102.188 tors. eta vs tors. theta energy: -194.359 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2232.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.778569 (E_RNA) where: Base-Base interactions energy: -1590.149 where: short stacking energy: -650.533 Base-Backbone interact. energy: 1.592 local terms energy: -648.221115 where: bonds (distance) C4'-P energy: -125.956 bonds (distance) P-C4' energy: -117.444 flat angles C4'-P-C4' energy: -125.264 flat angles P-C4'-P energy: -85.938 tors. eta vs tors. theta energy: -193.619 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2178.112283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.112283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.165853 (E_RNA) where: Base-Base interactions energy: -1534.766 where: short stacking energy: -636.903 Base-Backbone interact. energy: -1.850 local terms energy: -645.549562 where: bonds (distance) C4'-P energy: -101.480 bonds (distance) P-C4' energy: -120.774 flat angles C4'-P-C4' energy: -136.078 flat angles P-C4'-P energy: -96.136 tors. eta vs tors. theta energy: -191.081 Dist. restrs. and SS energy: 4.054 (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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2137.795074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.795074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.629890 (E_RNA) where: Base-Base interactions energy: -1546.120 where: short stacking energy: -633.166 Base-Backbone interact. energy: -1.708 local terms energy: -596.802172 where: bonds (distance) C4'-P energy: -90.011 bonds (distance) P-C4' energy: -117.852 flat angles C4'-P-C4' energy: -126.614 flat angles P-C4'-P energy: -81.492 tors. eta vs tors. theta energy: -180.834 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -2025.045667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.601677 (E_RNA) where: Base-Base interactions energy: -1498.545 where: short stacking energy: -597.251 Base-Backbone interact. energy: -1.520 local terms energy: -535.535902 where: bonds (distance) C4'-P energy: -75.832 bonds (distance) P-C4' energy: -100.523 flat angles C4'-P-C4' energy: -112.796 flat angles P-C4'-P energy: -71.337 tors. eta vs tors. theta energy: -175.048 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2557.236818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.236818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.958850 (E_RNA) where: Base-Base interactions energy: -1821.559 where: short stacking energy: -739.089 Base-Backbone interact. energy: -2.006 local terms energy: -736.393979 where: bonds (distance) C4'-P energy: -144.728 bonds (distance) P-C4' energy: -136.585 flat angles C4'-P-C4' energy: -142.949 flat angles P-C4'-P energy: -94.995 tors. eta vs tors. theta energy: -217.137 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2550.835433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.835433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.336174 (E_RNA) where: Base-Base interactions energy: -1835.527 where: short stacking energy: -729.344 Base-Backbone interact. energy: -6.234 local terms energy: -713.574940 where: bonds (distance) C4'-P energy: -136.095 bonds (distance) P-C4' energy: -124.715 flat angles C4'-P-C4' energy: -138.843 flat angles P-C4'-P energy: -106.188 tors. eta vs tors. theta energy: -207.734 Dist. restrs. and SS energy: 4.501 (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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2483.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.561149 (E_RNA) where: Base-Base interactions energy: -1763.404 where: short stacking energy: -717.951 Base-Backbone interact. energy: -2.007 local terms energy: -721.150273 where: bonds (distance) C4'-P energy: -128.841 bonds (distance) P-C4' energy: -126.396 flat angles C4'-P-C4' energy: -152.912 flat angles P-C4'-P energy: -100.821 tors. eta vs tors. theta energy: -212.180 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2435.682133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.682133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.378134 (E_RNA) where: Base-Base interactions energy: -1735.873 where: short stacking energy: -746.170 Base-Backbone interact. energy: -2.008 local terms energy: -700.497505 where: bonds (distance) C4'-P energy: -105.442 bonds (distance) P-C4' energy: -127.607 flat angles C4'-P-C4' energy: -149.689 flat angles P-C4'-P energy: -97.774 tors. eta vs tors. theta energy: -219.986 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2336.182447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.182447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.933700 (E_RNA) where: Base-Base interactions energy: -1679.723 where: short stacking energy: -681.464 Base-Backbone interact. energy: 0.115 local terms energy: -662.325413 where: bonds (distance) C4'-P energy: -122.558 bonds (distance) P-C4' energy: -112.990 flat angles C4'-P-C4' energy: -145.401 flat angles P-C4'-P energy: -81.113 tors. eta vs tors. theta energy: -200.263 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2333.661745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.661745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.182480 (E_RNA) where: Base-Base interactions energy: -1676.693 where: short stacking energy: -670.162 Base-Backbone interact. energy: -1.026 local terms energy: -660.463265 where: bonds (distance) C4'-P energy: -118.054 bonds (distance) P-C4' energy: -108.644 flat angles C4'-P-C4' energy: -150.306 flat angles P-C4'-P energy: -81.058 tors. eta vs tors. theta energy: -202.401 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2252.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.219866 (E_RNA) where: Base-Base interactions energy: -1619.827 where: short stacking energy: -642.403 Base-Backbone interact. energy: -1.206 local terms energy: -635.186043 where: bonds (distance) C4'-P energy: -98.109 bonds (distance) P-C4' energy: -124.177 flat angles C4'-P-C4' energy: -128.439 flat angles P-C4'-P energy: -92.662 tors. eta vs tors. theta energy: -191.800 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2145.164134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.164134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.251728 (E_RNA) where: Base-Base interactions energy: -1567.903 where: short stacking energy: -636.974 Base-Backbone interact. energy: 1.378 local terms energy: -583.726159 where: bonds (distance) C4'-P energy: -121.226 bonds (distance) P-C4' energy: -85.032 flat angles C4'-P-C4' energy: -120.038 flat angles P-C4'-P energy: -74.546 tors. eta vs tors. theta energy: -182.885 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2054.257101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.257101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.242544 (E_RNA) where: Base-Base interactions energy: -1501.593 where: short stacking energy: -593.330 Base-Backbone interact. energy: -1.160 local terms energy: -555.489651 where: bonds (distance) C4'-P energy: -84.944 bonds (distance) P-C4' energy: -116.087 flat angles C4'-P-C4' energy: -110.252 flat angles P-C4'-P energy: -75.132 tors. eta vs tors. theta energy: -169.075 Dist. restrs. and SS energy: 3.985 (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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -2095.181423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.181423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.086805 (E_RNA) where: Base-Base interactions energy: -1517.273 where: short stacking energy: -612.593 Base-Backbone interact. energy: 1.432 local terms energy: -588.245645 where: bonds (distance) C4'-P energy: -93.845 bonds (distance) P-C4' energy: -109.147 flat angles C4'-P-C4' energy: -128.143 flat angles P-C4'-P energy: -79.153 tors. eta vs tors. theta energy: -177.958 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2551.422610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.422610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.475824 (E_RNA) where: Base-Base interactions energy: -1825.851 where: short stacking energy: -765.381 Base-Backbone interact. energy: -5.978 local terms energy: -721.646875 where: bonds (distance) C4'-P energy: -118.723 bonds (distance) P-C4' energy: -120.149 flat angles C4'-P-C4' energy: -152.528 flat angles P-C4'-P energy: -107.016 tors. eta vs tors. theta energy: -223.231 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2549.737292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.299707 (E_RNA) where: Base-Base interactions energy: -1820.630 where: short stacking energy: -743.196 Base-Backbone interact. energy: -2.614 local terms energy: -729.055556 where: bonds (distance) C4'-P energy: -129.358 bonds (distance) P-C4' energy: -127.105 flat angles C4'-P-C4' energy: -154.370 flat angles P-C4'-P energy: -96.639 tors. eta vs tors. theta energy: -221.584 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2492.118651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.118651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.570312 (E_RNA) where: Base-Base interactions energy: -1787.060 where: short stacking energy: -747.317 Base-Backbone interact. energy: 0.323 local terms energy: -708.832872 where: bonds (distance) C4'-P energy: -120.888 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -150.833 flat angles P-C4'-P energy: -100.330 tors. eta vs tors. theta energy: -210.991 Dist. restrs. and SS energy: 3.452 (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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2418.292965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.292965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.682858 (E_RNA) where: Base-Base interactions energy: -1745.280 where: short stacking energy: -709.077 Base-Backbone interact. energy: -1.580 local terms energy: -675.822797 where: bonds (distance) C4'-P energy: -111.814 bonds (distance) P-C4' energy: -119.859 flat angles C4'-P-C4' energy: -137.663 flat angles P-C4'-P energy: -101.201 tors. eta vs tors. theta energy: -205.285 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2372.026759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.026759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.443190 (E_RNA) where: Base-Base interactions energy: -1712.859 where: short stacking energy: -694.324 Base-Backbone interact. energy: -1.572 local terms energy: -662.012776 where: bonds (distance) C4'-P energy: -108.944 bonds (distance) P-C4' energy: -113.898 flat angles C4'-P-C4' energy: -146.148 flat angles P-C4'-P energy: -90.156 tors. eta vs tors. theta energy: -202.867 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2323.950145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.950145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.035629 (E_RNA) where: Base-Base interactions energy: -1668.999 where: short stacking energy: -695.776 Base-Backbone interact. energy: -1.332 local terms energy: -659.704027 where: bonds (distance) C4'-P energy: -108.351 bonds (distance) P-C4' energy: -112.636 flat angles C4'-P-C4' energy: -135.586 flat angles P-C4'-P energy: -95.625 tors. eta vs tors. theta energy: -207.506 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2230.724051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.724051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.419844 (E_RNA) where: Base-Base interactions energy: -1593.196 where: short stacking energy: -660.041 Base-Backbone interact. energy: -1.886 local terms energy: -640.338506 where: bonds (distance) C4'-P energy: -102.416 bonds (distance) P-C4' energy: -121.490 flat angles C4'-P-C4' energy: -128.373 flat angles P-C4'-P energy: -95.201 tors. eta vs tors. theta energy: -192.859 Dist. restrs. and SS energy: 4.696 (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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2119.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.573161 (E_RNA) where: Base-Base interactions energy: -1549.452 where: short stacking energy: -652.809 Base-Backbone interact. energy: -2.217 local terms energy: -576.903663 where: bonds (distance) C4'-P energy: -107.286 bonds (distance) P-C4' energy: -98.992 flat angles C4'-P-C4' energy: -102.984 flat angles P-C4'-P energy: -80.976 tors. eta vs tors. theta energy: -186.666 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2076.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.716164 (E_RNA) where: Base-Base interactions energy: -1477.051 where: short stacking energy: -572.169 Base-Backbone interact. energy: -2.164 local terms energy: -601.501405 where: bonds (distance) C4'-P energy: -115.540 bonds (distance) P-C4' energy: -120.974 flat angles C4'-P-C4' energy: -120.587 flat angles P-C4'-P energy: -78.884 tors. eta vs tors. theta energy: -165.516 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -2015.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.725945 (E_RNA) where: Base-Base interactions energy: -1444.061 where: short stacking energy: -592.005 Base-Backbone interact. energy: 3.998 local terms energy: -583.662834 where: bonds (distance) C4'-P energy: -103.042 bonds (distance) P-C4' energy: -102.527 flat angles C4'-P-C4' energy: -118.942 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -179.340 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2602.715308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.715308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.063012 (E_RNA) where: Base-Base interactions energy: -1847.971 where: short stacking energy: -746.762 Base-Backbone interact. energy: -3.956 local terms energy: -753.135721 where: bonds (distance) C4'-P energy: -138.251 bonds (distance) P-C4' energy: -130.674 flat angles C4'-P-C4' energy: -151.381 flat angles P-C4'-P energy: -112.844 tors. eta vs tors. theta energy: -219.986 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2527.939652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.939652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.115395 (E_RNA) where: Base-Base interactions energy: -1793.402 where: short stacking energy: -739.694 Base-Backbone interact. energy: -4.384 local terms energy: -734.329923 where: bonds (distance) C4'-P energy: -132.328 bonds (distance) P-C4' energy: -130.965 flat angles C4'-P-C4' energy: -139.595 flat angles P-C4'-P energy: -109.496 tors. eta vs tors. theta energy: -221.946 Dist. restrs. and SS energy: 4.176 (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: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2475.080763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.080763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.241895 (E_RNA) where: Base-Base interactions energy: -1792.574 where: short stacking energy: -737.230 Base-Backbone interact. energy: -3.618 local terms energy: -682.049658 where: bonds (distance) C4'-P energy: -130.720 bonds (distance) P-C4' energy: -111.296 flat angles C4'-P-C4' energy: -146.071 flat angles P-C4'-P energy: -87.879 tors. eta vs tors. theta energy: -206.084 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2393.411435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.411435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.865112 (E_RNA) where: Base-Base interactions energy: -1716.746 where: short stacking energy: -696.200 Base-Backbone interact. energy: -3.923 local terms energy: -677.196843 where: bonds (distance) C4'-P energy: -108.634 bonds (distance) P-C4' energy: -132.140 flat angles C4'-P-C4' energy: -145.227 flat angles P-C4'-P energy: -93.185 tors. eta vs tors. theta energy: -198.011 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2374.154348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.154348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.107780 (E_RNA) where: Base-Base interactions energy: -1723.715 where: short stacking energy: -684.146 Base-Backbone interact. energy: 0.392 local terms energy: -660.784612 where: bonds (distance) C4'-P energy: -116.132 bonds (distance) P-C4' energy: -119.891 flat angles C4'-P-C4' energy: -149.112 flat angles P-C4'-P energy: -79.601 tors. eta vs tors. theta energy: -196.048 Dist. restrs. and SS energy: 9.953 (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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2362.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.398013 (E_RNA) where: Base-Base interactions energy: -1705.219 where: short stacking energy: -702.073 Base-Backbone interact. energy: -3.264 local terms energy: -656.915222 where: bonds (distance) C4'-P energy: -104.697 bonds (distance) P-C4' energy: -112.056 flat angles C4'-P-C4' energy: -142.544 flat angles P-C4'-P energy: -98.858 tors. eta vs tors. theta energy: -198.761 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2202.808489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.808489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.836052 (E_RNA) where: Base-Base interactions energy: -1607.756 where: short stacking energy: -652.953 Base-Backbone interact. energy: -3.850 local terms energy: -595.230011 where: bonds (distance) C4'-P energy: -99.756 bonds (distance) P-C4' energy: -101.169 flat angles C4'-P-C4' energy: -123.820 flat angles P-C4'-P energy: -78.378 tors. eta vs tors. theta energy: -192.107 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2141.821352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.821352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.905929 (E_RNA) where: Base-Base interactions energy: -1545.110 where: short stacking energy: -640.754 Base-Backbone interact. energy: -3.674 local terms energy: -596.122324 where: bonds (distance) C4'-P energy: -96.576 bonds (distance) P-C4' energy: -110.917 flat angles C4'-P-C4' energy: -119.427 flat angles P-C4'-P energy: -83.803 tors. eta vs tors. theta energy: -185.400 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2086.146176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.146176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.822319 (E_RNA) where: Base-Base interactions energy: -1514.983 where: short stacking energy: -635.481 Base-Backbone interact. energy: -2.463 local terms energy: -573.376585 where: bonds (distance) C4'-P energy: -87.123 bonds (distance) P-C4' energy: -99.352 flat angles C4'-P-C4' energy: -127.604 flat angles P-C4'-P energy: -74.588 tors. eta vs tors. theta energy: -184.710 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -2039.213109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.213109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.848707 (E_RNA) where: Base-Base interactions energy: -1455.147 where: short stacking energy: -591.146 Base-Backbone interact. energy: -0.239 local terms energy: -593.462375 where: bonds (distance) C4'-P energy: -99.505 bonds (distance) P-C4' energy: -114.427 flat angles C4'-P-C4' energy: -116.012 flat angles P-C4'-P energy: -90.475 tors. eta vs tors. theta energy: -173.044 Dist. restrs. and SS energy: 9.636 (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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2598.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.071471 (E_RNA) where: Base-Base interactions energy: -1868.091 where: short stacking energy: -756.028 Base-Backbone interact. energy: -2.550 local terms energy: -731.430810 where: bonds (distance) C4'-P energy: -120.008 bonds (distance) P-C4' energy: -127.458 flat angles C4'-P-C4' energy: -152.945 flat angles P-C4'-P energy: -109.074 tors. eta vs tors. theta energy: -221.945 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2530.636171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.636171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.529822 (E_RNA) where: Base-Base interactions energy: -1782.158 where: short stacking energy: -734.051 Base-Backbone interact. energy: -2.176 local terms energy: -750.195652 where: bonds (distance) C4'-P energy: -128.388 bonds (distance) P-C4' energy: -131.358 flat angles C4'-P-C4' energy: -160.595 flat angles P-C4'-P energy: -112.982 tors. eta vs tors. theta energy: -216.872 Dist. restrs. and SS energy: 3.894 (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: 295 Temperature: 1.000000 Total energy: -2485.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.757936 (E_RNA) where: Base-Base interactions energy: -1759.690 where: short stacking energy: -719.600 Base-Backbone interact. energy: -0.901 local terms energy: -728.167331 where: bonds (distance) C4'-P energy: -124.095 bonds (distance) P-C4' energy: -132.002 flat angles C4'-P-C4' energy: -151.099 flat angles P-C4'-P energy: -101.826 tors. eta vs tors. theta energy: -219.146 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2448.403083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.403083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.687470 (E_RNA) where: Base-Base interactions energy: -1747.000 where: short stacking energy: -727.731 Base-Backbone interact. energy: 0.679 local terms energy: -706.366131 where: bonds (distance) C4'-P energy: -121.629 bonds (distance) P-C4' energy: -121.470 flat angles C4'-P-C4' energy: -145.578 flat angles P-C4'-P energy: -106.443 tors. eta vs tors. theta energy: -211.246 Dist. restrs. and SS energy: 4.284 (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: 295 Temperature: 1.100000 Total energy: -2346.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.533832 (E_RNA) where: Base-Base interactions energy: -1674.842 where: short stacking energy: -684.737 Base-Backbone interact. energy: -1.526 local terms energy: -675.166046 where: bonds (distance) C4'-P energy: -125.005 bonds (distance) P-C4' energy: -120.891 flat angles C4'-P-C4' energy: -134.676 flat angles P-C4'-P energy: -90.767 tors. eta vs tors. theta energy: -203.826 Dist. restrs. and SS energy: 4.785 (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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2321.721913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.721913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.670596 (E_RNA) where: Base-Base interactions energy: -1671.186 where: short stacking energy: -664.114 Base-Backbone interact. energy: -2.189 local terms energy: -652.295962 where: bonds (distance) C4'-P energy: -114.660 bonds (distance) P-C4' energy: -117.288 flat angles C4'-P-C4' energy: -135.073 flat angles P-C4'-P energy: -94.938 tors. eta vs tors. theta energy: -190.336 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2242.038528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.038528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.688605 (E_RNA) where: Base-Base interactions energy: -1626.502 where: short stacking energy: -653.961 Base-Backbone interact. energy: -3.139 local terms energy: -617.047019 where: bonds (distance) C4'-P energy: -99.611 bonds (distance) P-C4' energy: -125.571 flat angles C4'-P-C4' energy: -132.278 flat angles P-C4'-P energy: -67.578 tors. eta vs tors. theta energy: -192.010 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2111.991778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.991778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.891228 (E_RNA) where: Base-Base interactions energy: -1546.775 where: short stacking energy: -643.657 Base-Backbone interact. energy: 1.877 local terms energy: -572.992909 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -98.006 flat angles C4'-P-C4' energy: -125.254 flat angles P-C4'-P energy: -91.956 tors. eta vs tors. theta energy: -175.378 Dist. restrs. and SS energy: 5.899 (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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2078.892465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.892465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.392287 (E_RNA) where: Base-Base interactions energy: -1510.433 where: short stacking energy: -606.639 Base-Backbone interact. energy: -0.223 local terms energy: -573.735698 where: bonds (distance) C4'-P energy: -95.316 bonds (distance) P-C4' energy: -108.919 flat angles C4'-P-C4' energy: -125.478 flat angles P-C4'-P energy: -71.177 tors. eta vs tors. theta energy: -172.846 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -2050.545649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.545649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.812026 (E_RNA) where: Base-Base interactions energy: -1517.703 where: short stacking energy: -618.341 Base-Backbone interact. energy: 1.952 local terms energy: -544.060451 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -94.413 flat angles C4'-P-C4' energy: -126.429 flat angles P-C4'-P energy: -62.831 tors. eta vs tors. theta energy: -187.387 Dist. restrs. and SS energy: 9.266 (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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2568.862146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.862146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.716480 (E_RNA) where: Base-Base interactions energy: -1843.708 where: short stacking energy: -745.555 Base-Backbone interact. energy: -3.591 local terms energy: -724.417828 where: bonds (distance) C4'-P energy: -118.388 bonds (distance) P-C4' energy: -125.563 flat angles C4'-P-C4' energy: -154.590 flat angles P-C4'-P energy: -106.266 tors. eta vs tors. theta energy: -219.610 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2523.047249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.047249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.872697 (E_RNA) where: Base-Base interactions energy: -1828.015 where: short stacking energy: -749.564 Base-Backbone interact. energy: -2.063 local terms energy: -696.794702 where: bonds (distance) C4'-P energy: -110.117 bonds (distance) P-C4' energy: -123.073 flat angles C4'-P-C4' energy: -147.019 flat angles P-C4'-P energy: -95.130 tors. eta vs tors. theta energy: -221.455 Dist. restrs. and SS energy: 3.825 (S_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: 296 Temperature: 1.000000 Total energy: -2449.150519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.150519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.842470 (E_RNA) where: Base-Base interactions energy: -1760.420 where: short stacking energy: -750.291 Base-Backbone interact. energy: -2.409 local terms energy: -690.013813 where: bonds (distance) C4'-P energy: -114.488 bonds (distance) P-C4' energy: -121.292 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -100.533 tors. eta vs tors. theta energy: -208.019 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2403.828337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.828337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.469201 (E_RNA) where: Base-Base interactions energy: -1722.635 where: short stacking energy: -714.643 Base-Backbone interact. energy: -0.001 local terms energy: -683.833398 where: bonds (distance) C4'-P energy: -129.049 bonds (distance) P-C4' energy: -102.565 flat angles C4'-P-C4' energy: -145.274 flat angles P-C4'-P energy: -93.739 tors. eta vs tors. theta energy: -213.206 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2312.982910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.982910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.780834 (E_RNA) where: Base-Base interactions energy: -1636.634 where: short stacking energy: -676.923 Base-Backbone interact. energy: -2.170 local terms energy: -678.977017 where: bonds (distance) C4'-P energy: -126.265 bonds (distance) P-C4' energy: -123.290 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -94.262 tors. eta vs tors. theta energy: -197.124 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2301.534045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.534045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.505851 (E_RNA) where: Base-Base interactions energy: -1637.083 where: short stacking energy: -642.521 Base-Backbone interact. energy: -3.276 local terms energy: -664.146086 where: bonds (distance) C4'-P energy: -100.516 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -134.008 flat angles P-C4'-P energy: -102.448 tors. eta vs tors. theta energy: -207.811 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2179.570851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.570851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.239908 (E_RNA) where: Base-Base interactions energy: -1584.735 where: short stacking energy: -646.658 Base-Backbone interact. energy: -0.051 local terms energy: -599.453222 where: bonds (distance) C4'-P energy: -85.969 bonds (distance) P-C4' energy: -109.542 flat angles C4'-P-C4' energy: -133.230 flat angles P-C4'-P energy: -84.764 tors. eta vs tors. theta energy: -185.948 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2175.331098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.331098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.386050 (E_RNA) where: Base-Base interactions energy: -1567.551 where: short stacking energy: -645.277 Base-Backbone interact. energy: -3.281 local terms energy: -609.554239 where: bonds (distance) C4'-P energy: -115.795 bonds (distance) P-C4' energy: -95.496 flat angles C4'-P-C4' energy: -136.060 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -193.005 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2078.573952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.573952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.569777 (E_RNA) where: Base-Base interactions energy: -1516.400 where: short stacking energy: -605.167 Base-Backbone interact. energy: -2.534 local terms energy: -562.635992 where: bonds (distance) C4'-P energy: -91.248 bonds (distance) P-C4' energy: -100.186 flat angles C4'-P-C4' energy: -121.165 flat angles P-C4'-P energy: -74.935 tors. eta vs tors. theta energy: -175.101 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -2079.820752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.820752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.598293 (E_RNA) where: Base-Base interactions energy: -1514.464 where: short stacking energy: -607.246 Base-Backbone interact. energy: -1.993 local terms energy: -570.141332 where: bonds (distance) C4'-P energy: -109.765 bonds (distance) P-C4' energy: -99.352 flat angles C4'-P-C4' energy: -127.525 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -178.594 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2588.436400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.436400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.670619 (E_RNA) where: Base-Base interactions energy: -1854.955 where: short stacking energy: -754.622 Base-Backbone interact. energy: -5.823 local terms energy: -730.892845 where: bonds (distance) C4'-P energy: -120.549 bonds (distance) P-C4' energy: -131.194 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -105.773 tors. eta vs tors. theta energy: -224.618 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2531.920987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.920987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.391782 (E_RNA) where: Base-Base interactions energy: -1814.007 where: short stacking energy: -738.117 Base-Backbone interact. energy: -0.264 local terms energy: -721.121166 where: bonds (distance) C4'-P energy: -126.624 bonds (distance) P-C4' energy: -133.786 flat angles C4'-P-C4' energy: -146.508 flat angles P-C4'-P energy: -101.527 tors. eta vs tors. theta energy: -212.675 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2466.561565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.561565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.755530 (E_RNA) where: Base-Base interactions energy: -1771.489 where: short stacking energy: -731.886 Base-Backbone interact. energy: -3.038 local terms energy: -696.228329 where: bonds (distance) C4'-P energy: -122.371 bonds (distance) P-C4' energy: -113.701 flat angles C4'-P-C4' energy: -150.163 flat angles P-C4'-P energy: -99.138 tors. eta vs tors. theta energy: -210.855 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2419.024153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.024153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.947470 (E_RNA) where: Base-Base interactions energy: -1710.591 where: short stacking energy: -720.033 Base-Backbone interact. energy: -0.989 local terms energy: -710.367477 where: bonds (distance) C4'-P energy: -128.590 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -149.098 flat angles P-C4'-P energy: -97.638 tors. eta vs tors. theta energy: -214.874 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: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2397.559016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.559016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.752208 (E_RNA) where: Base-Base interactions energy: -1709.548 where: short stacking energy: -729.456 Base-Backbone interact. energy: -5.166 local terms energy: -685.038559 where: bonds (distance) C4'-P energy: -118.777 bonds (distance) P-C4' energy: -127.082 flat angles C4'-P-C4' energy: -141.312 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -218.639 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2330.894731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.894731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.878221 (E_RNA) where: Base-Base interactions energy: -1686.476 where: short stacking energy: -699.770 Base-Backbone interact. energy: -0.148 local terms energy: -650.253681 where: bonds (distance) C4'-P energy: -97.122 bonds (distance) P-C4' energy: -125.376 flat angles C4'-P-C4' energy: -137.144 flat angles P-C4'-P energy: -86.281 tors. eta vs tors. theta energy: -204.330 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2203.455524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.455524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.340182 (E_RNA) where: Base-Base interactions energy: -1578.195 where: short stacking energy: -640.849 Base-Backbone interact. energy: -1.281 local terms energy: -625.864121 where: bonds (distance) C4'-P energy: -101.775 bonds (distance) P-C4' energy: -122.139 flat angles C4'-P-C4' energy: -127.915 flat angles P-C4'-P energy: -91.095 tors. eta vs tors. theta energy: -182.940 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2110.137867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.137867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.992491 (E_RNA) where: Base-Base interactions energy: -1544.849 where: short stacking energy: -636.113 Base-Backbone interact. energy: -0.472 local terms energy: -570.671345 where: bonds (distance) C4'-P energy: -93.235 bonds (distance) P-C4' energy: -93.686 flat angles C4'-P-C4' energy: -128.752 flat angles P-C4'-P energy: -77.880 tors. eta vs tors. theta energy: -177.119 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2118.899322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.899322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.645905 (E_RNA) where: Base-Base interactions energy: -1534.935 where: short stacking energy: -624.836 Base-Backbone interact. energy: 1.800 local terms energy: -592.510907 where: bonds (distance) C4'-P energy: -93.118 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -135.694 flat angles P-C4'-P energy: -92.390 tors. eta vs tors. theta energy: -181.108 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -2068.740176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.740176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.208232 (E_RNA) where: Base-Base interactions energy: -1513.149 where: short stacking energy: -606.845 Base-Backbone interact. energy: -2.825 local terms energy: -559.234742 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -101.208 flat angles C4'-P-C4' energy: -131.248 flat angles P-C4'-P energy: -73.177 tors. eta vs tors. theta energy: -183.607 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2601.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.786747 (E_RNA) where: Base-Base interactions energy: -1865.576 where: short stacking energy: -777.906 Base-Backbone interact. energy: -2.245 local terms energy: -735.965473 where: bonds (distance) C4'-P energy: -116.862 bonds (distance) P-C4' energy: -134.613 flat angles C4'-P-C4' energy: -151.035 flat angles P-C4'-P energy: -106.463 tors. eta vs tors. theta energy: -226.992 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: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2540.435259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.435259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.307225 (E_RNA) where: Base-Base interactions energy: -1822.543 where: short stacking energy: -725.079 Base-Backbone interact. energy: -3.123 local terms energy: -719.641393 where: bonds (distance) C4'-P energy: -126.502 bonds (distance) P-C4' energy: -129.414 flat angles C4'-P-C4' energy: -152.652 flat angles P-C4'-P energy: -103.195 tors. eta vs tors. theta energy: -207.879 Dist. restrs. and SS energy: 4.872 (S_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: 298 Temperature: 1.000000 Total energy: -2447.496143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.496143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.016013 (E_RNA) where: Base-Base interactions energy: -1745.254 where: short stacking energy: -729.681 Base-Backbone interact. energy: 0.576 local terms energy: -705.337823 where: bonds (distance) C4'-P energy: -125.240 bonds (distance) P-C4' energy: -129.197 flat angles C4'-P-C4' energy: -151.122 flat angles P-C4'-P energy: -98.118 tors. eta vs tors. theta energy: -201.661 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2404.799185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.799185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.248712 (E_RNA) where: Base-Base interactions energy: -1731.789 where: short stacking energy: -699.876 Base-Backbone interact. energy: -0.731 local terms energy: -675.729196 where: bonds (distance) C4'-P energy: -116.461 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -147.916 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -205.178 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2340.011955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.011955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.940871 (E_RNA) where: Base-Base interactions energy: -1678.050 where: short stacking energy: -690.858 Base-Backbone interact. energy: 0.237 local terms energy: -666.127886 where: bonds (distance) C4'-P energy: -120.947 bonds (distance) P-C4' energy: -103.062 flat angles C4'-P-C4' energy: -137.985 flat angles P-C4'-P energy: -94.246 tors. eta vs tors. theta energy: -209.888 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2345.420896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.420896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.454878 (E_RNA) where: Base-Base interactions energy: -1693.528 where: short stacking energy: -708.090 Base-Backbone interact. energy: 0.497 local terms energy: -664.424235 where: bonds (distance) C4'-P energy: -108.732 bonds (distance) P-C4' energy: -113.121 flat angles C4'-P-C4' energy: -142.824 flat angles P-C4'-P energy: -90.510 tors. eta vs tors. theta energy: -209.236 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2231.823649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.823649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.637301 (E_RNA) where: Base-Base interactions energy: -1583.482 where: short stacking energy: -646.339 Base-Backbone interact. energy: -1.681 local terms energy: -650.474937 where: bonds (distance) C4'-P energy: -117.520 bonds (distance) P-C4' energy: -115.352 flat angles C4'-P-C4' energy: -130.539 flat angles P-C4'-P energy: -92.211 tors. eta vs tors. theta energy: -194.853 Dist. restrs. and SS energy: 3.814 (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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2110.898136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.898136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.789498 (E_RNA) where: Base-Base interactions energy: -1528.352 where: short stacking energy: -624.957 Base-Backbone interact. energy: -0.471 local terms energy: -587.965726 where: bonds (distance) C4'-P energy: -100.966 bonds (distance) P-C4' energy: -115.362 flat angles C4'-P-C4' energy: -120.871 flat angles P-C4'-P energy: -83.871 tors. eta vs tors. theta energy: -166.895 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2089.325598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.325598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.153371 (E_RNA) where: Base-Base interactions energy: -1506.715 where: short stacking energy: -618.085 Base-Backbone interact. energy: -4.024 local terms energy: -584.414062 where: bonds (distance) C4'-P energy: -108.580 bonds (distance) P-C4' energy: -87.597 flat angles C4'-P-C4' energy: -133.787 flat angles P-C4'-P energy: -71.627 tors. eta vs tors. theta energy: -182.823 Dist. restrs. and SS energy: 5.828 (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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -2076.841179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.841179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.360106 (E_RNA) where: Base-Base interactions energy: -1511.910 where: short stacking energy: -601.743 Base-Backbone interact. energy: -1.731 local terms energy: -568.718867 where: bonds (distance) C4'-P energy: -93.168 bonds (distance) P-C4' energy: -98.319 flat angles C4'-P-C4' energy: -113.941 flat angles P-C4'-P energy: -79.924 tors. eta vs tors. theta energy: -183.367 Dist. restrs. and SS energy: 5.519 (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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2598.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.802366 (E_RNA) where: Base-Base interactions energy: -1847.146 where: short stacking energy: -766.720 Base-Backbone interact. energy: -3.191 local terms energy: -751.465044 where: bonds (distance) C4'-P energy: -133.190 bonds (distance) P-C4' energy: -140.939 flat angles C4'-P-C4' energy: -152.533 flat angles P-C4'-P energy: -93.229 tors. eta vs tors. theta energy: -231.574 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2501.722854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.722854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.751805 (E_RNA) where: Base-Base interactions energy: -1782.478 where: short stacking energy: -730.752 Base-Backbone interact. energy: -2.783 local terms energy: -719.491140 where: bonds (distance) C4'-P energy: -121.277 bonds (distance) P-C4' energy: -118.022 flat angles C4'-P-C4' energy: -159.479 flat angles P-C4'-P energy: -103.519 tors. eta vs tors. theta energy: -217.194 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2462.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.623379 (E_RNA) where: Base-Base interactions energy: -1769.709 where: short stacking energy: -734.219 Base-Backbone interact. energy: -2.333 local terms energy: -692.580594 where: bonds (distance) C4'-P energy: -115.419 bonds (distance) P-C4' energy: -103.178 flat angles C4'-P-C4' energy: -160.225 flat angles P-C4'-P energy: -97.951 tors. eta vs tors. theta energy: -215.807 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: 299 Temperature: 1.050000 Total energy: -2426.251315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.251315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.597813 (E_RNA) where: Base-Base interactions energy: -1740.649 where: short stacking energy: -701.663 Base-Backbone interact. energy: -0.850 local terms energy: -689.099244 where: bonds (distance) C4'-P energy: -125.022 bonds (distance) P-C4' energy: -120.845 flat angles C4'-P-C4' energy: -148.897 flat angles P-C4'-P energy: -88.900 tors. eta vs tors. theta energy: -205.435 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2352.522427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.522427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.881566 (E_RNA) where: Base-Base interactions energy: -1687.453 where: short stacking energy: -699.696 Base-Backbone interact. energy: -3.084 local terms energy: -665.344624 where: bonds (distance) C4'-P energy: -134.949 bonds (distance) P-C4' energy: -106.463 flat angles C4'-P-C4' energy: -133.797 flat angles P-C4'-P energy: -80.701 tors. eta vs tors. theta energy: -209.434 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2311.566684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.566684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.581805 (E_RNA) where: Base-Base interactions energy: -1656.672 where: short stacking energy: -667.113 Base-Backbone interact. energy: -1.902 local terms energy: -658.007179 where: bonds (distance) C4'-P energy: -121.679 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -128.891 flat angles P-C4'-P energy: -87.132 tors. eta vs tors. theta energy: -207.044 Dist. restrs. and SS energy: 5.015 (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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2230.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.883889 (E_RNA) where: Base-Base interactions energy: -1613.613 where: short stacking energy: -664.714 Base-Backbone interact. energy: -2.246 local terms energy: -620.025562 where: bonds (distance) C4'-P energy: -92.822 bonds (distance) P-C4' energy: -116.893 flat angles C4'-P-C4' energy: -129.378 flat angles P-C4'-P energy: -85.316 tors. eta vs tors. theta energy: -195.617 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2135.851066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.851066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.367200 (E_RNA) where: Base-Base interactions energy: -1525.506 where: short stacking energy: -626.823 Base-Backbone interact. energy: -2.893 local terms energy: -612.967360 where: bonds (distance) C4'-P energy: -105.491 bonds (distance) P-C4' energy: -112.230 flat angles C4'-P-C4' energy: -128.977 flat angles P-C4'-P energy: -87.962 tors. eta vs tors. theta energy: -178.308 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2124.402821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.402821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.036538 (E_RNA) where: Base-Base interactions energy: -1573.928 where: short stacking energy: -629.682 Base-Backbone interact. energy: 6.697 local terms energy: -564.805851 where: bonds (distance) C4'-P energy: -100.903 bonds (distance) P-C4' energy: -97.582 flat angles C4'-P-C4' energy: -124.379 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -179.705 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -2016.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.561737 (E_RNA) where: Base-Base interactions energy: -1475.126 where: short stacking energy: -607.376 Base-Backbone interact. energy: -0.449 local terms energy: -545.986483 where: bonds (distance) C4'-P energy: -94.947 bonds (distance) P-C4' energy: -90.736 flat angles C4'-P-C4' energy: -120.428 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -180.079 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2592.741151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.195798 (E_RNA) where: Base-Base interactions energy: -1870.523 where: short stacking energy: -754.216 Base-Backbone interact. energy: -2.824 local terms energy: -721.847911 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -128.343 flat angles C4'-P-C4' energy: -150.263 flat angles P-C4'-P energy: -106.361 tors. eta vs tors. theta energy: -218.228 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2501.435103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.435103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.482164 (E_RNA) where: Base-Base interactions energy: -1776.415 where: short stacking energy: -735.528 Base-Backbone interact. energy: -1.551 local terms energy: -726.516827 where: bonds (distance) C4'-P energy: -127.213 bonds (distance) P-C4' energy: -129.017 flat angles C4'-P-C4' energy: -138.733 flat angles P-C4'-P energy: -111.278 tors. eta vs tors. theta energy: -220.276 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2461.974264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.974264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.895156 (E_RNA) where: Base-Base interactions energy: -1761.404 where: short stacking energy: -726.516 Base-Backbone interact. energy: -2.268 local terms energy: -703.222755 where: bonds (distance) C4'-P energy: -119.980 bonds (distance) P-C4' energy: -132.934 flat angles C4'-P-C4' energy: -138.378 flat angles P-C4'-P energy: -103.665 tors. eta vs tors. theta energy: -208.265 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2418.566555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.566555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.129138 (E_RNA) where: Base-Base interactions energy: -1729.515 where: short stacking energy: -692.334 Base-Backbone interact. energy: -4.156 local terms energy: -688.458220 where: bonds (distance) C4'-P energy: -121.176 bonds (distance) P-C4' energy: -120.425 flat angles C4'-P-C4' energy: -138.512 flat angles P-C4'-P energy: -98.634 tors. eta vs tors. theta energy: -209.711 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2364.434204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.434204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.567550 (E_RNA) where: Base-Base interactions energy: -1690.556 where: short stacking energy: -688.109 Base-Backbone interact. energy: -1.628 local terms energy: -675.382935 where: bonds (distance) C4'-P energy: -116.178 bonds (distance) P-C4' energy: -111.370 flat angles C4'-P-C4' energy: -142.131 flat angles P-C4'-P energy: -86.981 tors. eta vs tors. theta energy: -218.723 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2316.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.019581 (E_RNA) where: Base-Base interactions energy: -1642.360 where: short stacking energy: -676.315 Base-Backbone interact. energy: -1.901 local terms energy: -674.759089 where: bonds (distance) C4'-P energy: -121.001 bonds (distance) P-C4' energy: -112.816 flat angles C4'-P-C4' energy: -138.577 flat angles P-C4'-P energy: -98.458 tors. eta vs tors. theta energy: -203.906 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2220.512280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.512280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.448293 (E_RNA) where: Base-Base interactions energy: -1597.158 where: short stacking energy: -668.676 Base-Backbone interact. energy: -2.460 local terms energy: -622.830750 where: bonds (distance) C4'-P energy: -112.873 bonds (distance) P-C4' energy: -104.608 flat angles C4'-P-C4' energy: -130.456 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -184.627 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2150.013760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.013760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.873423 (E_RNA) where: Base-Base interactions energy: -1537.370 where: short stacking energy: -643.741 Base-Backbone interact. energy: -1.111 local terms energy: -619.392178 where: bonds (distance) C4'-P energy: -110.882 bonds (distance) P-C4' energy: -109.612 flat angles C4'-P-C4' energy: -137.237 flat angles P-C4'-P energy: -76.959 tors. eta vs tors. theta energy: -184.701 Dist. restrs. and SS energy: 7.860 (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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2136.260638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.260638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.713362 (E_RNA) where: Base-Base interactions energy: -1565.239 where: short stacking energy: -636.221 Base-Backbone interact. energy: 0.402 local terms energy: -576.876714 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -102.086 flat angles C4'-P-C4' energy: -123.044 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -184.625 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -2048.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.653447 (E_RNA) where: Base-Base interactions energy: -1506.661 where: short stacking energy: -633.823 Base-Backbone interact. energy: -3.393 local terms energy: -544.599543 where: bonds (distance) C4'-P energy: -84.250 bonds (distance) P-C4' energy: -101.756 flat angles C4'-P-C4' energy: -121.377 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -184.253 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2590.626383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.626383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.001464 (E_RNA) where: Base-Base interactions energy: -1843.390 where: short stacking energy: -765.528 Base-Backbone interact. energy: -1.352 local terms energy: -748.259654 where: bonds (distance) C4'-P energy: -125.961 bonds (distance) P-C4' energy: -137.338 flat angles C4'-P-C4' energy: -146.759 flat angles P-C4'-P energy: -111.552 tors. eta vs tors. theta energy: -226.649 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2498.025821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.025821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.395189 (E_RNA) where: Base-Base interactions energy: -1803.348 where: short stacking energy: -754.876 Base-Backbone interact. energy: -0.341 local terms energy: -697.705991 where: bonds (distance) C4'-P energy: -122.099 bonds (distance) P-C4' energy: -115.076 flat angles C4'-P-C4' energy: -153.623 flat angles P-C4'-P energy: -94.306 tors. eta vs tors. theta energy: -212.602 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2459.140658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.140658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.550418 (E_RNA) where: Base-Base interactions energy: -1781.988 where: short stacking energy: -717.627 Base-Backbone interact. energy: -3.456 local terms energy: -676.105781 where: bonds (distance) C4'-P energy: -109.246 bonds (distance) P-C4' energy: -127.145 flat angles C4'-P-C4' energy: -138.168 flat angles P-C4'-P energy: -90.762 tors. eta vs tors. theta energy: -210.785 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2429.604277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.604277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.279608 (E_RNA) where: Base-Base interactions energy: -1730.751 where: short stacking energy: -725.542 Base-Backbone interact. energy: -1.309 local terms energy: -701.219158 where: bonds (distance) C4'-P energy: -126.447 bonds (distance) P-C4' energy: -133.005 flat angles C4'-P-C4' energy: -137.810 flat angles P-C4'-P energy: -84.041 tors. eta vs tors. theta energy: -219.916 Dist. restrs. and SS energy: 3.675 (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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2374.447769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.447769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.910444 (E_RNA) where: Base-Base interactions energy: -1702.166 where: short stacking energy: -693.876 Base-Backbone interact. energy: -2.982 local terms energy: -672.761665 where: bonds (distance) C4'-P energy: -102.275 bonds (distance) P-C4' energy: -135.587 flat angles C4'-P-C4' energy: -145.844 flat angles P-C4'-P energy: -82.665 tors. eta vs tors. theta energy: -206.391 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2300.680272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.680272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.588789 (E_RNA) where: Base-Base interactions energy: -1664.641 where: short stacking energy: -684.948 Base-Backbone interact. energy: 2.312 local terms energy: -643.259914 where: bonds (distance) C4'-P energy: -99.880 bonds (distance) P-C4' energy: -104.225 flat angles C4'-P-C4' energy: -146.784 flat angles P-C4'-P energy: -88.813 tors. eta vs tors. theta energy: -203.557 Dist. restrs. and SS energy: 4.909 (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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2232.232229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.232229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.536978 (E_RNA) where: Base-Base interactions energy: -1589.652 where: short stacking energy: -661.917 Base-Backbone interact. energy: -1.715 local terms energy: -644.170256 where: bonds (distance) C4'-P energy: -110.694 bonds (distance) P-C4' energy: -108.217 flat angles C4'-P-C4' energy: -136.765 flat angles P-C4'-P energy: -90.141 tors. eta vs tors. theta energy: -198.354 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2068.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.450817 (E_RNA) where: Base-Base interactions energy: -1509.186 where: short stacking energy: -608.036 Base-Backbone interact. energy: -0.067 local terms energy: -570.198253 where: bonds (distance) C4'-P energy: -102.555 bonds (distance) P-C4' energy: -94.795 flat angles C4'-P-C4' energy: -122.356 flat angles P-C4'-P energy: -72.063 tors. eta vs tors. theta energy: -178.430 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2116.298674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.298674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.744817 (E_RNA) where: Base-Base interactions energy: -1501.277 where: short stacking energy: -598.349 Base-Backbone interact. energy: 1.672 local terms energy: -623.140084 where: bonds (distance) C4'-P energy: -110.439 bonds (distance) P-C4' energy: -129.033 flat angles C4'-P-C4' energy: -123.819 flat angles P-C4'-P energy: -78.220 tors. eta vs tors. theta energy: -181.630 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -2096.480253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.480253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.694944 (E_RNA) where: Base-Base interactions energy: -1533.384 where: short stacking energy: -632.211 Base-Backbone interact. energy: -3.485 local terms energy: -563.826467 where: bonds (distance) C4'-P energy: -78.236 bonds (distance) P-C4' energy: -95.931 flat angles C4'-P-C4' energy: -125.926 flat angles P-C4'-P energy: -70.994 tors. eta vs tors. theta energy: -192.739 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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2602.818621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.818621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.839037 (E_RNA) where: Base-Base interactions energy: -1876.247 where: short stacking energy: -756.084 Base-Backbone interact. energy: -3.139 local terms energy: -729.453086 where: bonds (distance) C4'-P energy: -122.293 bonds (distance) P-C4' energy: -124.164 flat angles C4'-P-C4' energy: -152.474 flat angles P-C4'-P energy: -103.198 tors. eta vs tors. theta energy: -227.324 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2505.249415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.249415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.155174 (E_RNA) where: Base-Base interactions energy: -1804.088 where: short stacking energy: -758.191 Base-Backbone interact. energy: -0.196 local terms energy: -702.870957 where: bonds (distance) C4'-P energy: -125.920 bonds (distance) P-C4' energy: -107.678 flat angles C4'-P-C4' energy: -159.482 flat angles P-C4'-P energy: -100.872 tors. eta vs tors. theta energy: -208.919 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2442.726447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.726447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.553238 (E_RNA) where: Base-Base interactions energy: -1740.738 where: short stacking energy: -732.749 Base-Backbone interact. energy: -3.157 local terms energy: -702.657751 where: bonds (distance) C4'-P energy: -123.375 bonds (distance) P-C4' energy: -127.962 flat angles C4'-P-C4' energy: -136.126 flat angles P-C4'-P energy: -101.989 tors. eta vs tors. theta energy: -213.205 Dist. restrs. and SS energy: 3.827 (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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2445.453134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.453134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.896493 (E_RNA) where: Base-Base interactions energy: -1742.933 where: short stacking energy: -716.603 Base-Backbone interact. energy: -4.079 local terms energy: -702.885065 where: bonds (distance) C4'-P energy: -128.374 bonds (distance) P-C4' energy: -113.593 flat angles C4'-P-C4' energy: -145.150 flat angles P-C4'-P energy: -106.399 tors. eta vs tors. theta energy: -209.369 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2352.387606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.387606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.540312 (E_RNA) where: Base-Base interactions energy: -1696.786 where: short stacking energy: -701.408 Base-Backbone interact. energy: -3.104 local terms energy: -657.649796 where: bonds (distance) C4'-P energy: -121.367 bonds (distance) P-C4' energy: -106.863 flat angles C4'-P-C4' energy: -130.071 flat angles P-C4'-P energy: -92.555 tors. eta vs tors. theta energy: -206.793 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2312.219182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.219182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.124346 (E_RNA) where: Base-Base interactions energy: -1664.162 where: short stacking energy: -675.084 Base-Backbone interact. energy: -1.229 local terms energy: -650.733391 where: bonds (distance) C4'-P energy: -115.797 bonds (distance) P-C4' energy: -103.582 flat angles C4'-P-C4' energy: -132.913 flat angles P-C4'-P energy: -97.233 tors. eta vs tors. theta energy: -201.208 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2247.566676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.566676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.118667 (E_RNA) where: Base-Base interactions energy: -1611.144 where: short stacking energy: -643.506 Base-Backbone interact. energy: -3.146 local terms energy: -635.828275 where: bonds (distance) C4'-P energy: -117.147 bonds (distance) P-C4' energy: -113.627 flat angles C4'-P-C4' energy: -133.434 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -184.767 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2084.463488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.463488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.740594 (E_RNA) where: Base-Base interactions energy: -1489.598 where: short stacking energy: -621.165 Base-Backbone interact. energy: -0.543 local terms energy: -605.600315 where: bonds (distance) C4'-P energy: -112.718 bonds (distance) P-C4' energy: -98.559 flat angles C4'-P-C4' energy: -134.129 flat angles P-C4'-P energy: -76.874 tors. eta vs tors. theta energy: -183.321 Dist. restrs. and SS energy: 11.277 (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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2145.862344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.862344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.761292 (E_RNA) where: Base-Base interactions energy: -1555.380 where: short stacking energy: -629.555 Base-Backbone interact. energy: -2.812 local terms energy: -595.569871 where: bonds (distance) C4'-P energy: -104.588 bonds (distance) P-C4' energy: -102.978 flat angles C4'-P-C4' energy: -118.675 flat angles P-C4'-P energy: -77.436 tors. eta vs tors. theta energy: -191.892 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -2098.558705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.558705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.708643 (E_RNA) where: Base-Base interactions energy: -1508.079 where: short stacking energy: -606.596 Base-Backbone interact. energy: -0.620 local terms energy: -593.010001 where: bonds (distance) C4'-P energy: -87.963 bonds (distance) P-C4' energy: -96.063 flat angles C4'-P-C4' energy: -135.181 flat angles P-C4'-P energy: -91.886 tors. eta vs tors. theta energy: -181.918 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2624.417393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.417393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.925255 (E_RNA) where: Base-Base interactions energy: -1868.937 where: short stacking energy: -779.347 Base-Backbone interact. energy: -2.085 local terms energy: -754.903235 where: bonds (distance) C4'-P energy: -118.143 bonds (distance) P-C4' energy: -137.391 flat angles C4'-P-C4' energy: -157.304 flat angles P-C4'-P energy: -112.815 tors. eta vs tors. theta energy: -229.251 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2518.216829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.216829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.059577 (E_RNA) where: Base-Base interactions energy: -1798.916 where: short stacking energy: -745.693 Base-Backbone interact. energy: 0.324 local terms energy: -722.467234 where: bonds (distance) C4'-P energy: -125.938 bonds (distance) P-C4' energy: -140.427 flat angles C4'-P-C4' energy: -146.979 flat angles P-C4'-P energy: -100.350 tors. eta vs tors. theta energy: -208.773 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2466.349578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.349578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.910097 (E_RNA) where: Base-Base interactions energy: -1765.901 where: short stacking energy: -732.858 Base-Backbone interact. energy: 0.491 local terms energy: -703.499746 where: bonds (distance) C4'-P energy: -99.627 bonds (distance) P-C4' energy: -140.587 flat angles C4'-P-C4' energy: -136.966 flat angles P-C4'-P energy: -109.513 tors. eta vs tors. theta energy: -216.806 Dist. restrs. and SS energy: 2.561 (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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2420.705193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.813119 (E_RNA) where: Base-Base interactions energy: -1714.909 where: short stacking energy: -701.055 Base-Backbone interact. energy: -3.476 local terms energy: -706.428541 where: bonds (distance) C4'-P energy: -124.864 bonds (distance) P-C4' energy: -126.107 flat angles C4'-P-C4' energy: -144.149 flat angles P-C4'-P energy: -89.646 tors. eta vs tors. theta energy: -221.663 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2334.723315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.723315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.234179 (E_RNA) where: Base-Base interactions energy: -1683.652 where: short stacking energy: -668.700 Base-Backbone interact. energy: -0.648 local terms energy: -656.933506 where: bonds (distance) C4'-P energy: -112.603 bonds (distance) P-C4' energy: -113.643 flat angles C4'-P-C4' energy: -139.008 flat angles P-C4'-P energy: -97.856 tors. eta vs tors. theta energy: -193.822 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2286.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.668235 (E_RNA) where: Base-Base interactions energy: -1661.615 where: short stacking energy: -681.841 Base-Backbone interact. energy: -2.356 local terms energy: -626.697770 where: bonds (distance) C4'-P energy: -106.168 bonds (distance) P-C4' energy: -91.854 flat angles C4'-P-C4' energy: -140.013 flat angles P-C4'-P energy: -82.747 tors. eta vs tors. theta energy: -205.916 Dist. restrs. and SS energy: 4.266 (S_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: -2275.637393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.637393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.499025 (E_RNA) where: Base-Base interactions energy: -1640.318 where: short stacking energy: -691.504 Base-Backbone interact. energy: -2.524 local terms energy: -640.657441 where: bonds (distance) C4'-P energy: -120.359 bonds (distance) P-C4' energy: -114.555 flat angles C4'-P-C4' energy: -131.202 flat angles P-C4'-P energy: -75.057 tors. eta vs tors. theta energy: -199.485 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2242.731246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.731246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.958886 (E_RNA) where: Base-Base interactions energy: -1617.721 where: short stacking energy: -687.531 Base-Backbone interact. energy: -0.957 local terms energy: -628.280475 where: bonds (distance) C4'-P energy: -112.054 bonds (distance) P-C4' energy: -109.095 flat angles C4'-P-C4' energy: -130.038 flat angles P-C4'-P energy: -80.805 tors. eta vs tors. theta energy: -196.288 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2024.965009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.965009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.355376 (E_RNA) where: Base-Base interactions energy: -1481.672 where: short stacking energy: -608.106 Base-Backbone interact. energy: -1.057 local terms energy: -551.626396 where: bonds (distance) C4'-P energy: -99.601 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -110.132 flat angles P-C4'-P energy: -80.063 tors. eta vs tors. theta energy: -170.144 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2082.320812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.320812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.017077 (E_RNA) where: Base-Base interactions energy: -1492.374 where: short stacking energy: -595.642 Base-Backbone interact. energy: -0.515 local terms energy: -594.127659 where: bonds (distance) C4'-P energy: -95.430 bonds (distance) P-C4' energy: -111.416 flat angles C4'-P-C4' energy: -134.857 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -188.494 Dist. restrs. and SS energy: 4.696 (S_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: 304 Temperature: 0.900000 Total energy: -2594.390211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.390211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.531117 (E_RNA) where: Base-Base interactions energy: -1836.260 where: short stacking energy: -747.482 Base-Backbone interact. energy: -1.651 local terms energy: -759.620331 where: bonds (distance) C4'-P energy: -133.678 bonds (distance) P-C4' energy: -145.683 flat angles C4'-P-C4' energy: -155.655 flat angles P-C4'-P energy: -104.395 tors. eta vs tors. theta energy: -220.210 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2531.526868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.526868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.777106 (E_RNA) where: Base-Base interactions energy: -1783.209 where: short stacking energy: -730.328 Base-Backbone interact. energy: -0.409 local terms energy: -751.158828 where: bonds (distance) C4'-P energy: -128.595 bonds (distance) P-C4' energy: -136.518 flat angles C4'-P-C4' energy: -164.446 flat angles P-C4'-P energy: -103.980 tors. eta vs tors. theta energy: -217.619 Dist. restrs. and SS energy: 3.250 (S_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: -2445.086756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.086756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.951233 (E_RNA) where: Base-Base interactions energy: -1763.107 where: short stacking energy: -732.740 Base-Backbone interact. energy: -1.264 local terms energy: -684.580817 where: bonds (distance) C4'-P energy: -124.008 bonds (distance) P-C4' energy: -115.329 flat angles C4'-P-C4' energy: -143.472 flat angles P-C4'-P energy: -89.863 tors. eta vs tors. theta energy: -211.909 Dist. restrs. and SS energy: 3.864 (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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2450.673225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.673225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.003995 (E_RNA) where: Base-Base interactions energy: -1759.207 where: short stacking energy: -733.328 Base-Backbone interact. energy: -4.862 local terms energy: -688.935274 where: bonds (distance) C4'-P energy: -109.445 bonds (distance) P-C4' energy: -123.801 flat angles C4'-P-C4' energy: -148.388 flat angles P-C4'-P energy: -96.744 tors. eta vs tors. theta energy: -210.558 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2341.385817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.385817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.058499 (E_RNA) where: Base-Base interactions energy: -1690.281 where: short stacking energy: -692.315 Base-Backbone interact. energy: -3.255 local terms energy: -653.522354 where: bonds (distance) C4'-P energy: -105.357 bonds (distance) P-C4' energy: -106.325 flat angles C4'-P-C4' energy: -150.298 flat angles P-C4'-P energy: -87.661 tors. eta vs tors. theta energy: -203.881 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. 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: -2255.682426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.682426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.937170 (E_RNA) where: Base-Base interactions energy: -1623.103 where: short stacking energy: -660.197 Base-Backbone interact. energy: -0.904 local terms energy: -637.930249 where: bonds (distance) C4'-P energy: -104.216 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -135.956 flat angles P-C4'-P energy: -85.084 tors. eta vs tors. theta energy: -194.479 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: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2256.819526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.819526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.135252 (E_RNA) where: Base-Base interactions energy: -1640.565 where: short stacking energy: -685.948 Base-Backbone interact. energy: -1.020 local terms energy: -621.549884 where: bonds (distance) C4'-P energy: -98.599 bonds (distance) P-C4' energy: -105.046 flat angles C4'-P-C4' energy: -140.866 flat angles P-C4'-P energy: -75.291 tors. eta vs tors. theta energy: -201.748 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2232.113022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.113022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.677062 (E_RNA) where: Base-Base interactions energy: -1579.079 where: short stacking energy: -645.042 Base-Backbone interact. energy: -2.695 local terms energy: -653.902905 where: bonds (distance) C4'-P energy: -109.399 bonds (distance) P-C4' energy: -113.505 flat angles C4'-P-C4' energy: -134.387 flat angles P-C4'-P energy: -88.261 tors. eta vs tors. theta energy: -208.351 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2132.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.039442 (E_RNA) where: Base-Base interactions energy: -1559.439 where: short stacking energy: -636.635 Base-Backbone interact. energy: 0.047 local terms energy: -576.647030 where: bonds (distance) C4'-P energy: -88.768 bonds (distance) P-C4' energy: -107.750 flat angles C4'-P-C4' energy: -109.590 flat angles P-C4'-P energy: -86.727 tors. eta vs tors. theta energy: -183.812 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -2006.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.784973 (E_RNA) where: Base-Base interactions energy: -1422.372 where: short stacking energy: -566.143 Base-Backbone interact. energy: -0.638 local terms energy: -593.774464 where: bonds (distance) C4'-P energy: -95.361 bonds (distance) P-C4' energy: -123.805 flat angles C4'-P-C4' energy: -129.746 flat angles P-C4'-P energy: -80.349 tors. eta vs tors. theta energy: -164.514 Dist. restrs. and SS energy: 9.988 (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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2575.592710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.592710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.859293 (E_RNA) where: Base-Base interactions energy: -1826.499 where: short stacking energy: -784.045 Base-Backbone interact. energy: -3.518 local terms energy: -746.842495 where: bonds (distance) C4'-P energy: -128.158 bonds (distance) P-C4' energy: -135.788 flat angles C4'-P-C4' energy: -150.925 flat angles P-C4'-P energy: -109.191 tors. eta vs tors. theta energy: -222.780 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2512.613348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.613348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.289459 (E_RNA) where: Base-Base interactions energy: -1796.748 where: short stacking energy: -734.976 Base-Backbone interact. energy: -2.586 local terms energy: -718.956233 where: bonds (distance) C4'-P energy: -140.732 bonds (distance) P-C4' energy: -120.362 flat angles C4'-P-C4' energy: -148.710 flat angles P-C4'-P energy: -97.401 tors. eta vs tors. theta energy: -211.750 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2456.417123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.417123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.102118 (E_RNA) where: Base-Base interactions energy: -1766.039 where: short stacking energy: -727.084 Base-Backbone interact. energy: -2.994 local terms energy: -689.069938 where: bonds (distance) C4'-P energy: -106.450 bonds (distance) P-C4' energy: -122.693 flat angles C4'-P-C4' energy: -145.112 flat angles P-C4'-P energy: -99.062 tors. eta vs tors. theta energy: -215.754 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2426.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.648715 (E_RNA) where: Base-Base interactions energy: -1732.128 where: short stacking energy: -721.929 Base-Backbone interact. energy: -2.642 local terms energy: -695.879509 where: bonds (distance) C4'-P energy: -121.900 bonds (distance) P-C4' energy: -113.844 flat angles C4'-P-C4' energy: -148.139 flat angles P-C4'-P energy: -101.887 tors. eta vs tors. theta energy: -210.109 Dist. restrs. and SS energy: 4.144 (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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2371.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.201120 (E_RNA) where: Base-Base interactions energy: -1712.692 where: short stacking energy: -705.155 Base-Backbone interact. energy: -1.089 local terms energy: -659.420164 where: bonds (distance) C4'-P energy: -99.464 bonds (distance) P-C4' energy: -125.616 flat angles C4'-P-C4' energy: -133.838 flat angles P-C4'-P energy: -95.046 tors. eta vs tors. theta energy: -205.456 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2326.718545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.718545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.897626 (E_RNA) where: Base-Base interactions energy: -1668.781 where: short stacking energy: -684.407 Base-Backbone interact. energy: -1.491 local terms energy: -660.625926 where: bonds (distance) C4'-P energy: -96.162 bonds (distance) P-C4' energy: -127.879 flat angles C4'-P-C4' energy: -138.682 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -208.012 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2269.483011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.483011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.955902 (E_RNA) where: Base-Base interactions energy: -1646.628 where: short stacking energy: -679.481 Base-Backbone interact. energy: -3.569 local terms energy: -626.758286 where: bonds (distance) C4'-P energy: -113.628 bonds (distance) P-C4' energy: -104.849 flat angles C4'-P-C4' energy: -129.124 flat angles P-C4'-P energy: -89.055 tors. eta vs tors. theta energy: -190.102 Dist. restrs. and SS energy: 7.473 (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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2188.810312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.810312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.339233 (E_RNA) where: Base-Base interactions energy: -1557.694 where: short stacking energy: -634.931 Base-Backbone interact. energy: -3.513 local terms energy: -633.131452 where: bonds (distance) C4'-P energy: -104.864 bonds (distance) P-C4' energy: -103.956 flat angles C4'-P-C4' energy: -125.546 flat angles P-C4'-P energy: -96.182 tors. eta vs tors. theta energy: -202.582 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2136.006236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.006236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.570613 (E_RNA) where: Base-Base interactions energy: -1555.355 where: short stacking energy: -646.166 Base-Backbone interact. energy: -3.262 local terms energy: -582.953076 where: bonds (distance) C4'-P energy: -97.308 bonds (distance) P-C4' energy: -98.604 flat angles C4'-P-C4' energy: -135.267 flat angles P-C4'-P energy: -70.197 tors. eta vs tors. theta energy: -181.576 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1969.962892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.962892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.992623 (E_RNA) where: Base-Base interactions energy: -1433.691 where: short stacking energy: -574.650 Base-Backbone interact. energy: 5.044 local terms energy: -552.344728 where: bonds (distance) C4'-P energy: -96.249 bonds (distance) P-C4' energy: -108.466 flat angles C4'-P-C4' energy: -116.780 flat angles P-C4'-P energy: -69.336 tors. eta vs tors. theta energy: -161.513 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2584.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.326849 (E_RNA) where: Base-Base interactions energy: -1833.683 where: short stacking energy: -754.236 Base-Backbone interact. energy: -1.347 local terms energy: -751.296718 where: bonds (distance) C4'-P energy: -139.552 bonds (distance) P-C4' energy: -130.940 flat angles C4'-P-C4' energy: -143.710 flat angles P-C4'-P energy: -117.722 tors. eta vs tors. theta energy: -219.373 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2512.082856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.082856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.026685 (E_RNA) where: Base-Base interactions energy: -1796.900 where: short stacking energy: -745.428 Base-Backbone interact. energy: -0.062 local terms energy: -718.065018 where: bonds (distance) C4'-P energy: -127.583 bonds (distance) P-C4' energy: -130.478 flat angles C4'-P-C4' energy: -151.131 flat angles P-C4'-P energy: -101.072 tors. eta vs tors. theta energy: -207.801 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2458.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.160103 (E_RNA) where: Base-Base interactions energy: -1768.427 where: short stacking energy: -717.836 Base-Backbone interact. energy: -3.117 local terms energy: -690.615866 where: bonds (distance) C4'-P energy: -115.914 bonds (distance) P-C4' energy: -120.462 flat angles C4'-P-C4' energy: -137.751 flat angles P-C4'-P energy: -100.538 tors. eta vs tors. theta energy: -215.952 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2436.015118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.015118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.810797 (E_RNA) where: Base-Base interactions energy: -1752.578 where: short stacking energy: -720.147 Base-Backbone interact. energy: -3.248 local terms energy: -683.985356 where: bonds (distance) C4'-P energy: -106.488 bonds (distance) P-C4' energy: -125.796 flat angles C4'-P-C4' energy: -147.697 flat angles P-C4'-P energy: -95.450 tors. eta vs tors. theta energy: -208.554 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2331.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.034306 (E_RNA) where: Base-Base interactions energy: -1677.740 where: short stacking energy: -675.846 Base-Backbone interact. energy: -2.578 local terms energy: -656.716398 where: bonds (distance) C4'-P energy: -109.469 bonds (distance) P-C4' energy: -92.949 flat angles C4'-P-C4' energy: -142.581 flat angles P-C4'-P energy: -111.044 tors. eta vs tors. theta energy: -200.673 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2329.693519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.693519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.435750 (E_RNA) where: Base-Base interactions energy: -1646.780 where: short stacking energy: -695.125 Base-Backbone interact. energy: -2.437 local terms energy: -686.218675 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -130.987 flat angles C4'-P-C4' energy: -147.993 flat angles P-C4'-P energy: -89.945 tors. eta vs tors. theta energy: -207.275 Dist. restrs. and SS energy: 5.742 (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: 306 Temperature: 1.200000 Total energy: -2245.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.231670 (E_RNA) where: Base-Base interactions energy: -1642.934 where: short stacking energy: -675.574 Base-Backbone interact. energy: 1.276 local terms energy: -609.573781 where: bonds (distance) C4'-P energy: -94.733 bonds (distance) P-C4' energy: -120.833 flat angles C4'-P-C4' energy: -122.991 flat angles P-C4'-P energy: -80.378 tors. eta vs tors. theta energy: -190.639 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2175.127225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.127225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.873855 (E_RNA) where: Base-Base interactions energy: -1591.537 where: short stacking energy: -638.222 Base-Backbone interact. energy: 0.553 local terms energy: -588.889965 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -95.082 flat angles C4'-P-C4' energy: -129.965 flat angles P-C4'-P energy: -79.127 tors. eta vs tors. theta energy: -187.682 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2130.308371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.308371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.579515 (E_RNA) where: Base-Base interactions energy: -1552.027 where: short stacking energy: -626.056 Base-Backbone interact. energy: -2.727 local terms energy: -578.825813 where: bonds (distance) C4'-P energy: -101.755 bonds (distance) P-C4' energy: -92.777 flat angles C4'-P-C4' energy: -122.747 flat angles P-C4'-P energy: -88.921 tors. eta vs tors. theta energy: -172.625 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1990.277577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.277577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.281334 (E_RNA) where: Base-Base interactions energy: -1455.917 where: short stacking energy: -601.310 Base-Backbone interact. energy: 3.350 local terms energy: -544.714021 where: bonds (distance) C4'-P energy: -91.935 bonds (distance) P-C4' energy: -108.845 flat angles C4'-P-C4' energy: -116.618 flat angles P-C4'-P energy: -60.721 tors. eta vs tors. theta energy: -166.595 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2570.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.096818 (E_RNA) where: Base-Base interactions energy: -1832.769 where: short stacking energy: -753.194 Base-Backbone interact. energy: -1.884 local terms energy: -738.443937 where: bonds (distance) C4'-P energy: -128.413 bonds (distance) P-C4' energy: -123.213 flat angles C4'-P-C4' energy: -157.636 flat angles P-C4'-P energy: -99.297 tors. eta vs tors. theta energy: -229.886 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2527.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.193394 (E_RNA) where: Base-Base interactions energy: -1787.969 where: short stacking energy: -748.328 Base-Backbone interact. energy: -2.905 local terms energy: -738.319842 where: bonds (distance) C4'-P energy: -122.114 bonds (distance) P-C4' energy: -139.096 flat angles C4'-P-C4' energy: -152.061 flat angles P-C4'-P energy: -104.594 tors. eta vs tors. theta energy: -220.455 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2476.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.244635 (E_RNA) where: Base-Base interactions energy: -1753.586 where: short stacking energy: -719.577 Base-Backbone interact. energy: -3.882 local terms energy: -722.776032 where: bonds (distance) C4'-P energy: -124.855 bonds (distance) P-C4' energy: -127.167 flat angles C4'-P-C4' energy: -149.828 flat angles P-C4'-P energy: -110.375 tors. eta vs tors. theta energy: -210.551 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2456.872252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.872252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.172916 (E_RNA) where: Base-Base interactions energy: -1761.422 where: short stacking energy: -744.636 Base-Backbone interact. energy: -2.276 local terms energy: -695.475144 where: bonds (distance) C4'-P energy: -117.283 bonds (distance) P-C4' energy: -114.714 flat angles C4'-P-C4' energy: -149.236 flat angles P-C4'-P energy: -98.692 tors. eta vs tors. theta energy: -215.550 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2377.502164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.502164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.581867 (E_RNA) where: Base-Base interactions energy: -1692.513 where: short stacking energy: -694.608 Base-Backbone interact. energy: -0.033 local terms energy: -690.034909 where: bonds (distance) C4'-P energy: -120.013 bonds (distance) P-C4' energy: -117.571 flat angles C4'-P-C4' energy: -142.231 flat angles P-C4'-P energy: -97.217 tors. eta vs tors. theta energy: -213.004 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2307.468744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.468744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.505317 (E_RNA) where: Base-Base interactions energy: -1650.686 where: short stacking energy: -675.172 Base-Backbone interact. energy: -2.128 local terms energy: -658.691590 where: bonds (distance) C4'-P energy: -110.138 bonds (distance) P-C4' energy: -113.770 flat angles C4'-P-C4' energy: -142.615 flat angles P-C4'-P energy: -95.869 tors. eta vs tors. theta energy: -196.298 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2279.619641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.792060 (E_RNA) where: Base-Base interactions energy: -1630.980 where: short stacking energy: -668.052 Base-Backbone interact. energy: -1.855 local terms energy: -650.956967 where: bonds (distance) C4'-P energy: -102.340 bonds (distance) P-C4' energy: -118.654 flat angles C4'-P-C4' energy: -140.737 flat angles P-C4'-P energy: -95.385 tors. eta vs tors. theta energy: -193.841 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2186.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.491238 (E_RNA) where: Base-Base interactions energy: -1561.733 where: short stacking energy: -636.399 Base-Backbone interact. energy: -0.053 local terms energy: -628.705512 where: bonds (distance) C4'-P energy: -99.605 bonds (distance) P-C4' energy: -120.132 flat angles C4'-P-C4' energy: -129.263 flat angles P-C4'-P energy: -84.297 tors. eta vs tors. theta energy: -195.409 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2082.746197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.746197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.293126 (E_RNA) where: Base-Base interactions energy: -1510.701 where: short stacking energy: -631.074 Base-Backbone interact. energy: 3.151 local terms energy: -583.743786 where: bonds (distance) C4'-P energy: -94.644 bonds (distance) P-C4' energy: -87.110 flat angles C4'-P-C4' energy: -128.052 flat angles P-C4'-P energy: -90.831 tors. eta vs tors. theta energy: -183.107 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1992.306889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.306889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.115853 (E_RNA) where: Base-Base interactions energy: -1466.621 where: short stacking energy: -599.475 Base-Backbone interact. energy: 5.640 local terms energy: -542.135056 where: bonds (distance) C4'-P energy: -88.726 bonds (distance) P-C4' energy: -78.023 flat angles C4'-P-C4' energy: -129.649 flat angles P-C4'-P energy: -72.978 tors. eta vs tors. theta energy: -172.758 Dist. restrs. and SS energy: 10.809 (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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2573.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.245297 (E_RNA) where: Base-Base interactions energy: -1836.675 where: short stacking energy: -780.178 Base-Backbone interact. energy: -4.166 local terms energy: -735.403973 where: bonds (distance) C4'-P energy: -125.101 bonds (distance) P-C4' energy: -131.742 flat angles C4'-P-C4' energy: -151.543 flat angles P-C4'-P energy: -100.086 tors. eta vs tors. theta energy: -226.932 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2544.544778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.544778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.469175 (E_RNA) where: Base-Base interactions energy: -1824.089 where: short stacking energy: -762.083 Base-Backbone interact. energy: -1.531 local terms energy: -721.848658 where: bonds (distance) C4'-P energy: -121.832 bonds (distance) P-C4' energy: -131.730 flat angles C4'-P-C4' energy: -148.877 flat angles P-C4'-P energy: -98.448 tors. eta vs tors. theta energy: -220.960 Dist. restrs. and SS energy: 2.924 (S_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: 308 Temperature: 1.000000 Total energy: -2475.031551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.031551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.626104 (E_RNA) where: Base-Base interactions energy: -1759.600 where: short stacking energy: -728.274 Base-Backbone interact. energy: -1.390 local terms energy: -716.636030 where: bonds (distance) C4'-P energy: -128.948 bonds (distance) P-C4' energy: -128.240 flat angles C4'-P-C4' energy: -137.806 flat angles P-C4'-P energy: -100.918 tors. eta vs tors. theta energy: -220.724 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2446.683554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.683554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.074807 (E_RNA) where: Base-Base interactions energy: -1738.412 where: short stacking energy: -725.729 Base-Backbone interact. energy: -4.221 local terms energy: -706.441955 where: bonds (distance) C4'-P energy: -126.546 bonds (distance) P-C4' energy: -114.164 flat angles C4'-P-C4' energy: -140.905 flat angles P-C4'-P energy: -104.928 tors. eta vs tors. theta energy: -219.898 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2361.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.289423 (E_RNA) where: Base-Base interactions energy: -1694.712 where: short stacking energy: -687.525 Base-Backbone interact. energy: -1.554 local terms energy: -671.023085 where: bonds (distance) C4'-P energy: -107.668 bonds (distance) P-C4' energy: -117.129 flat angles C4'-P-C4' energy: -148.023 flat angles P-C4'-P energy: -96.969 tors. eta vs tors. theta energy: -201.234 Dist. restrs. and SS energy: 5.920 (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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2312.508473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.508473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.193915 (E_RNA) where: Base-Base interactions energy: -1651.293 where: short stacking energy: -690.691 Base-Backbone interact. energy: -3.721 local terms energy: -660.179243 where: bonds (distance) C4'-P energy: -109.701 bonds (distance) P-C4' energy: -111.150 flat angles C4'-P-C4' energy: -140.350 flat angles P-C4'-P energy: -87.042 tors. eta vs tors. theta energy: -211.937 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2236.339996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.339996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.461571 (E_RNA) where: Base-Base interactions energy: -1591.056 where: short stacking energy: -660.495 Base-Backbone interact. energy: -3.396 local terms energy: -647.009369 where: bonds (distance) C4'-P energy: -101.673 bonds (distance) P-C4' energy: -133.326 flat angles C4'-P-C4' energy: -125.450 flat angles P-C4'-P energy: -89.089 tors. eta vs tors. theta energy: -197.472 Dist. restrs. and SS energy: 5.122 (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: 308 Temperature: 1.250000 Total energy: -2204.819629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.819629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.539976 (E_RNA) where: Base-Base interactions energy: -1580.232 where: short stacking energy: -645.633 Base-Backbone interact. energy: 1.551 local terms energy: -630.859365 where: bonds (distance) C4'-P energy: -103.810 bonds (distance) P-C4' energy: -107.885 flat angles C4'-P-C4' energy: -135.530 flat angles P-C4'-P energy: -85.407 tors. eta vs tors. theta energy: -198.228 Dist. restrs. and SS energy: 4.720 (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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2149.027462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.027462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.211314 (E_RNA) where: Base-Base interactions energy: -1545.854 where: short stacking energy: -614.306 Base-Backbone interact. energy: -1.404 local terms energy: -609.953029 where: bonds (distance) C4'-P energy: -96.502 bonds (distance) P-C4' energy: -116.892 flat angles C4'-P-C4' energy: -136.848 flat angles P-C4'-P energy: -80.198 tors. eta vs tors. theta energy: -179.513 Dist. restrs. and SS energy: 8.184 (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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -2006.030260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.030260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.263834 (E_RNA) where: Base-Base interactions energy: -1440.083 where: short stacking energy: -593.272 Base-Backbone interact. energy: -1.292 local terms energy: -573.888499 where: bonds (distance) C4'-P energy: -88.393 bonds (distance) P-C4' energy: -104.912 flat angles C4'-P-C4' energy: -129.738 flat angles P-C4'-P energy: -75.090 tors. eta vs tors. theta energy: -175.756 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2572.055581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.055581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.131362 (E_RNA) where: Base-Base interactions energy: -1842.617 where: short stacking energy: -758.015 Base-Backbone interact. energy: -2.951 local terms energy: -729.563536 where: bonds (distance) C4'-P energy: -124.973 bonds (distance) P-C4' energy: -131.525 flat angles C4'-P-C4' energy: -151.115 flat angles P-C4'-P energy: -101.317 tors. eta vs tors. theta energy: -220.634 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2519.123919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.636766 (E_RNA) where: Base-Base interactions energy: -1814.667 where: short stacking energy: -750.529 Base-Backbone interact. energy: -0.689 local terms energy: -705.280415 where: bonds (distance) C4'-P energy: -111.427 bonds (distance) P-C4' energy: -123.257 flat angles C4'-P-C4' energy: -145.618 flat angles P-C4'-P energy: -95.129 tors. eta vs tors. theta energy: -229.850 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2461.833059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.833059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.547382 (E_RNA) where: Base-Base interactions energy: -1751.062 where: short stacking energy: -715.416 Base-Backbone interact. energy: -2.249 local terms energy: -712.235457 where: bonds (distance) C4'-P energy: -116.749 bonds (distance) P-C4' energy: -125.178 flat angles C4'-P-C4' energy: -153.410 flat angles P-C4'-P energy: -107.124 tors. eta vs tors. theta energy: -209.775 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2430.383554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.383554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.928510 (E_RNA) where: Base-Base interactions energy: -1726.419 where: short stacking energy: -729.368 Base-Backbone interact. energy: -0.350 local terms energy: -707.159042 where: bonds (distance) C4'-P energy: -123.348 bonds (distance) P-C4' energy: -140.463 flat angles C4'-P-C4' energy: -140.830 flat angles P-C4'-P energy: -92.584 tors. eta vs tors. theta energy: -209.934 Dist. restrs. and SS energy: 3.545 (S_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: 309 Temperature: 1.100000 Total energy: -2375.661611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.661611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.780398 (E_RNA) where: Base-Base interactions energy: -1715.371 where: short stacking energy: -705.239 Base-Backbone interact. energy: -3.198 local terms energy: -663.210939 where: bonds (distance) C4'-P energy: -110.157 bonds (distance) P-C4' energy: -124.289 flat angles C4'-P-C4' energy: -131.510 flat angles P-C4'-P energy: -82.657 tors. eta vs tors. theta energy: -214.598 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2301.451599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.451599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.769375 (E_RNA) where: Base-Base interactions energy: -1642.577 where: short stacking energy: -681.039 Base-Backbone interact. energy: -0.475 local terms energy: -660.716972 where: bonds (distance) C4'-P energy: -108.165 bonds (distance) P-C4' energy: -122.404 flat angles C4'-P-C4' energy: -139.213 flat angles P-C4'-P energy: -87.810 tors. eta vs tors. theta energy: -203.126 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2241.193248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.193248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.777195 (E_RNA) where: Base-Base interactions energy: -1611.283 where: short stacking energy: -666.466 Base-Backbone interact. energy: -4.566 local terms energy: -629.928199 where: bonds (distance) C4'-P energy: -105.437 bonds (distance) P-C4' energy: -106.248 flat angles C4'-P-C4' energy: -141.903 flat angles P-C4'-P energy: -74.132 tors. eta vs tors. theta energy: -202.207 Dist. restrs. and SS energy: 4.584 (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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2201.314361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.314361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.985747 (E_RNA) where: Base-Base interactions energy: -1595.038 where: short stacking energy: -639.158 Base-Backbone interact. energy: -1.839 local terms energy: -607.108951 where: bonds (distance) C4'-P energy: -109.697 bonds (distance) P-C4' energy: -113.415 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -72.913 tors. eta vs tors. theta energy: -176.100 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2078.018640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.018640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.870438 (E_RNA) where: Base-Base interactions energy: -1496.399 where: short stacking energy: -634.618 Base-Backbone interact. energy: 3.243 local terms energy: -592.714972 where: bonds (distance) C4'-P energy: -107.971 bonds (distance) P-C4' energy: -112.634 flat angles C4'-P-C4' energy: -123.392 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -189.607 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1963.471922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.471922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.289897 (E_RNA) where: Base-Base interactions energy: -1427.141 where: short stacking energy: -575.032 Base-Backbone interact. energy: 1.193 local terms energy: -548.341767 where: bonds (distance) C4'-P energy: -90.807 bonds (distance) P-C4' energy: -90.636 flat angles C4'-P-C4' energy: -120.435 flat angles P-C4'-P energy: -90.624 tors. eta vs tors. theta energy: -155.840 Dist. restrs. and SS energy: 10.818 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2570.031383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.031383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.548305 (E_RNA) where: Base-Base interactions energy: -1850.711 where: short stacking energy: -767.086 Base-Backbone interact. energy: -1.706 local terms energy: -720.131119 where: bonds (distance) C4'-P energy: -117.778 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -147.335 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -223.870 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2524.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.913142 (E_RNA) where: Base-Base interactions energy: -1825.142 where: short stacking energy: -760.855 Base-Backbone interact. energy: -0.967 local terms energy: -701.803678 where: bonds (distance) C4'-P energy: -118.041 bonds (distance) P-C4' energy: -122.184 flat angles C4'-P-C4' energy: -146.760 flat angles P-C4'-P energy: -100.420 tors. eta vs tors. theta energy: -214.399 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2470.251359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.251359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.204226 (E_RNA) where: Base-Base interactions energy: -1779.539 where: short stacking energy: -731.740 Base-Backbone interact. energy: -2.303 local terms energy: -690.361936 where: bonds (distance) C4'-P energy: -120.700 bonds (distance) P-C4' energy: -131.146 flat angles C4'-P-C4' energy: -142.683 flat angles P-C4'-P energy: -87.299 tors. eta vs tors. theta energy: -208.535 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2423.781432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.781432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.721677 (E_RNA) where: Base-Base interactions energy: -1712.041 where: short stacking energy: -710.499 Base-Backbone interact. energy: -3.237 local terms energy: -711.444517 where: bonds (distance) C4'-P energy: -134.464 bonds (distance) P-C4' energy: -122.942 flat angles C4'-P-C4' energy: -152.827 flat angles P-C4'-P energy: -83.521 tors. eta vs tors. theta energy: -217.691 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2382.978354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.978354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.344458 (E_RNA) where: Base-Base interactions energy: -1718.230 where: short stacking energy: -705.701 Base-Backbone interact. energy: -3.324 local terms energy: -666.790328 where: bonds (distance) C4'-P energy: -123.890 bonds (distance) P-C4' energy: -113.705 flat angles C4'-P-C4' energy: -142.096 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -197.484 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2337.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.358036 (E_RNA) where: Base-Base interactions energy: -1691.329 where: short stacking energy: -695.435 Base-Backbone interact. energy: -0.435 local terms energy: -648.594045 where: bonds (distance) C4'-P energy: -116.449 bonds (distance) P-C4' energy: -100.743 flat angles C4'-P-C4' energy: -139.488 flat angles P-C4'-P energy: -85.739 tors. eta vs tors. theta energy: -206.176 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2251.724628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.724628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.887706 (E_RNA) where: Base-Base interactions energy: -1618.067 where: short stacking energy: -647.722 Base-Backbone interact. energy: -2.981 local terms energy: -634.839579 where: bonds (distance) C4'-P energy: -89.641 bonds (distance) P-C4' energy: -126.156 flat angles C4'-P-C4' energy: -136.361 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -187.497 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2221.351390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.351390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.684976 (E_RNA) where: Base-Base interactions energy: -1575.978 where: short stacking energy: -660.296 Base-Backbone interact. energy: -2.544 local terms energy: -646.163454 where: bonds (distance) C4'-P energy: -109.317 bonds (distance) P-C4' energy: -109.008 flat angles C4'-P-C4' energy: -144.728 flat angles P-C4'-P energy: -92.451 tors. eta vs tors. theta energy: -190.659 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2117.171029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.171029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.218565 (E_RNA) where: Base-Base interactions energy: -1516.245 where: short stacking energy: -637.446 Base-Backbone interact. energy: -1.238 local terms energy: -607.735231 where: bonds (distance) C4'-P energy: -101.728 bonds (distance) P-C4' energy: -94.676 flat angles C4'-P-C4' energy: -134.293 flat angles P-C4'-P energy: -86.129 tors. eta vs tors. theta energy: -190.909 Dist. restrs. and SS energy: 8.048 (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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1944.653919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.653919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.495318 (E_RNA) where: Base-Base interactions energy: -1421.978 where: short stacking energy: -550.536 Base-Backbone interact. energy: 1.141 local terms energy: -533.657647 where: bonds (distance) C4'-P energy: -91.374 bonds (distance) P-C4' energy: -97.354 flat angles C4'-P-C4' energy: -121.288 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -151.168 Dist. restrs. and SS energy: 9.841 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2563.247959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.273386 (E_RNA) where: Base-Base interactions energy: -1834.250 where: short stacking energy: -768.436 Base-Backbone interact. energy: -1.469 local terms energy: -731.554770 where: bonds (distance) C4'-P energy: -123.549 bonds (distance) P-C4' energy: -127.319 flat angles C4'-P-C4' energy: -154.886 flat angles P-C4'-P energy: -100.551 tors. eta vs tors. theta energy: -225.250 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2499.256615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.256615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.859286 (E_RNA) where: Base-Base interactions energy: -1782.346 where: short stacking energy: -722.194 Base-Backbone interact. energy: -2.192 local terms energy: -717.321069 where: bonds (distance) C4'-P energy: -115.797 bonds (distance) P-C4' energy: -136.114 flat angles C4'-P-C4' energy: -149.485 flat angles P-C4'-P energy: -100.080 tors. eta vs tors. theta energy: -215.845 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2477.939121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.939121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.866288 (E_RNA) where: Base-Base interactions energy: -1783.159 where: short stacking energy: -724.066 Base-Backbone interact. energy: -1.694 local terms energy: -697.013458 where: bonds (distance) C4'-P energy: -122.608 bonds (distance) P-C4' energy: -117.710 flat angles C4'-P-C4' energy: -144.260 flat angles P-C4'-P energy: -100.823 tors. eta vs tors. theta energy: -211.612 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2424.224169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.224169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.240556 (E_RNA) where: Base-Base interactions energy: -1738.997 where: short stacking energy: -739.077 Base-Backbone interact. energy: -3.958 local terms energy: -684.284783 where: bonds (distance) C4'-P energy: -104.328 bonds (distance) P-C4' energy: -113.687 flat angles C4'-P-C4' energy: -151.637 flat angles P-C4'-P energy: -91.319 tors. eta vs tors. theta energy: -223.314 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2366.275211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.275211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.829281 (E_RNA) where: Base-Base interactions energy: -1710.918 where: short stacking energy: -687.321 Base-Backbone interact. energy: -1.438 local terms energy: -659.473089 where: bonds (distance) C4'-P energy: -96.916 bonds (distance) P-C4' energy: -116.603 flat angles C4'-P-C4' energy: -147.588 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -205.012 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2342.929348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.929348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.664607 (E_RNA) where: Base-Base interactions energy: -1671.448 where: short stacking energy: -677.154 Base-Backbone interact. energy: -0.072 local terms energy: -675.145317 where: bonds (distance) C4'-P energy: -119.473 bonds (distance) P-C4' energy: -121.159 flat angles C4'-P-C4' energy: -145.826 flat angles P-C4'-P energy: -77.707 tors. eta vs tors. theta energy: -210.980 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2302.428268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.428268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.050213 (E_RNA) where: Base-Base interactions energy: -1662.429 where: short stacking energy: -694.600 Base-Backbone interact. energy: 0.914 local terms energy: -644.535562 where: bonds (distance) C4'-P energy: -111.655 bonds (distance) P-C4' energy: -100.256 flat angles C4'-P-C4' energy: -140.110 flat angles P-C4'-P energy: -83.877 tors. eta vs tors. theta energy: -208.638 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: 311 Temperature: 1.250000 Total energy: -2212.576982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.576982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.962580 (E_RNA) where: Base-Base interactions energy: -1561.789 where: short stacking energy: -649.087 Base-Backbone interact. energy: 1.425 local terms energy: -657.598206 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -128.131 flat angles C4'-P-C4' energy: -138.051 flat angles P-C4'-P energy: -96.305 tors. eta vs tors. theta energy: -186.706 Dist. restrs. and SS energy: 5.386 (S_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: 311 Temperature: 1.300000 Total energy: -2136.109041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.109041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.876160 (E_RNA) where: Base-Base interactions energy: -1553.247 where: short stacking energy: -625.739 Base-Backbone interact. energy: -4.119 local terms energy: -584.509697 where: bonds (distance) C4'-P energy: -87.593 bonds (distance) P-C4' energy: -90.572 flat angles C4'-P-C4' energy: -130.939 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -191.556 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1987.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.765400 (E_RNA) where: Base-Base interactions energy: -1411.906 where: short stacking energy: -579.238 Base-Backbone interact. energy: -1.885 local terms energy: -586.975065 where: bonds (distance) C4'-P energy: -106.379 bonds (distance) P-C4' energy: -100.638 flat angles C4'-P-C4' energy: -125.387 flat angles P-C4'-P energy: -88.080 tors. eta vs tors. theta energy: -166.490 Dist. restrs. and SS energy: 12.823 (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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2586.686467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.686467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.432769 (E_RNA) where: Base-Base interactions energy: -1845.602 where: short stacking energy: -764.717 Base-Backbone interact. energy: -2.434 local terms energy: -742.396045 where: bonds (distance) C4'-P energy: -120.339 bonds (distance) P-C4' energy: -141.658 flat angles C4'-P-C4' energy: -159.632 flat angles P-C4'-P energy: -95.579 tors. eta vs tors. theta energy: -225.188 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2519.411429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.411429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.883298 (E_RNA) where: Base-Base interactions energy: -1799.263 where: short stacking energy: -748.530 Base-Backbone interact. energy: -2.344 local terms energy: -720.276329 where: bonds (distance) C4'-P energy: -131.549 bonds (distance) P-C4' energy: -127.149 flat angles C4'-P-C4' energy: -149.628 flat angles P-C4'-P energy: -101.951 tors. eta vs tors. theta energy: -209.998 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2459.259470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.259470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.680246 (E_RNA) where: Base-Base interactions energy: -1745.591 where: short stacking energy: -725.220 Base-Backbone interact. energy: -2.995 local terms energy: -713.094262 where: bonds (distance) C4'-P energy: -123.227 bonds (distance) P-C4' energy: -121.158 flat angles C4'-P-C4' energy: -154.322 flat angles P-C4'-P energy: -100.556 tors. eta vs tors. theta energy: -213.832 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2408.014760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.014760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.297358 (E_RNA) where: Base-Base interactions energy: -1738.290 where: short stacking energy: -749.137 Base-Backbone interact. energy: -0.128 local terms energy: -673.879820 where: bonds (distance) C4'-P energy: -106.211 bonds (distance) P-C4' energy: -116.656 flat angles C4'-P-C4' energy: -146.401 flat angles P-C4'-P energy: -95.104 tors. eta vs tors. theta energy: -209.507 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2352.795242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.795242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.241745 (E_RNA) where: Base-Base interactions energy: -1699.719 where: short stacking energy: -675.023 Base-Backbone interact. energy: 0.672 local terms energy: -661.194627 where: bonds (distance) C4'-P energy: -108.974 bonds (distance) P-C4' energy: -122.816 flat angles C4'-P-C4' energy: -136.244 flat angles P-C4'-P energy: -92.838 tors. eta vs tors. theta energy: -200.322 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2309.222102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.222102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.922563 (E_RNA) where: Base-Base interactions energy: -1654.930 where: short stacking energy: -664.996 Base-Backbone interact. energy: -0.442 local terms energy: -656.550806 where: bonds (distance) C4'-P energy: -108.448 bonds (distance) P-C4' energy: -118.810 flat angles C4'-P-C4' energy: -141.950 flat angles P-C4'-P energy: -89.426 tors. eta vs tors. theta energy: -197.917 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2219.103336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.103336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.023581 (E_RNA) where: Base-Base interactions energy: -1629.756 where: short stacking energy: -664.068 Base-Backbone interact. energy: -2.654 local terms energy: -592.613677 where: bonds (distance) C4'-P energy: -101.735 bonds (distance) P-C4' energy: -92.587 flat angles C4'-P-C4' energy: -122.823 flat angles P-C4'-P energy: -84.457 tors. eta vs tors. theta energy: -191.011 Dist. restrs. and SS energy: 5.920 (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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2251.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.764457 (E_RNA) where: Base-Base interactions energy: -1636.960 where: short stacking energy: -676.165 Base-Backbone interact. energy: -1.301 local terms energy: -618.503492 where: bonds (distance) C4'-P energy: -94.124 bonds (distance) P-C4' energy: -93.944 flat angles C4'-P-C4' energy: -152.454 flat angles P-C4'-P energy: -74.042 tors. eta vs tors. theta energy: -203.940 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2130.464056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.464056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.473712 (E_RNA) where: Base-Base interactions energy: -1538.665 where: short stacking energy: -629.730 Base-Backbone interact. energy: 0.791 local terms energy: -599.599624 where: bonds (distance) C4'-P energy: -124.228 bonds (distance) P-C4' energy: -105.500 flat angles C4'-P-C4' energy: -119.023 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -183.179 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1994.676366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.676366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.103014 (E_RNA) where: Base-Base interactions energy: -1466.036 where: short stacking energy: -587.869 Base-Backbone interact. energy: 1.152 local terms energy: -539.219155 where: bonds (distance) C4'-P energy: -91.358 bonds (distance) P-C4' energy: -86.885 flat angles C4'-P-C4' energy: -122.529 flat angles P-C4'-P energy: -76.276 tors. eta vs tors. theta energy: -162.171 Dist. restrs. and SS energy: 9.427 (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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2586.598228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.598228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.653467 (E_RNA) where: Base-Base interactions energy: -1844.688 where: short stacking energy: -748.925 Base-Backbone interact. energy: -0.177 local terms energy: -744.787521 where: bonds (distance) C4'-P energy: -131.018 bonds (distance) P-C4' energy: -140.948 flat angles C4'-P-C4' energy: -153.326 flat angles P-C4'-P energy: -98.463 tors. eta vs tors. theta energy: -221.032 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2511.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.393902 (E_RNA) where: Base-Base interactions energy: -1801.530 where: short stacking energy: -743.094 Base-Backbone interact. energy: -4.624 local terms energy: -709.239785 where: bonds (distance) C4'-P energy: -135.298 bonds (distance) P-C4' energy: -125.044 flat angles C4'-P-C4' energy: -146.211 flat angles P-C4'-P energy: -90.066 tors. eta vs tors. theta energy: -212.620 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2506.001392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.001392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.369329 (E_RNA) where: Base-Base interactions energy: -1782.734 where: short stacking energy: -735.708 Base-Backbone interact. energy: -1.816 local terms energy: -724.819291 where: bonds (distance) C4'-P energy: -123.003 bonds (distance) P-C4' energy: -133.539 flat angles C4'-P-C4' energy: -151.988 flat angles P-C4'-P energy: -97.498 tors. eta vs tors. theta energy: -218.791 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2396.755265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.755265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.486057 (E_RNA) where: Base-Base interactions energy: -1709.956 where: short stacking energy: -717.436 Base-Backbone interact. energy: -1.177 local terms energy: -688.353233 where: bonds (distance) C4'-P energy: -129.941 bonds (distance) P-C4' energy: -119.918 flat angles C4'-P-C4' energy: -145.476 flat angles P-C4'-P energy: -89.696 tors. eta vs tors. theta energy: -203.322 Dist. restrs. and SS energy: 2.731 (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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2377.578400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.578400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.890541 (E_RNA) where: Base-Base interactions energy: -1711.526 where: short stacking energy: -708.035 Base-Backbone interact. energy: -0.655 local terms energy: -669.709592 where: bonds (distance) C4'-P energy: -104.153 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -144.812 flat angles P-C4'-P energy: -94.481 tors. eta vs tors. theta energy: -205.204 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2332.115124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.115124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.339630 (E_RNA) where: Base-Base interactions energy: -1661.832 where: short stacking energy: -684.406 Base-Backbone interact. energy: -3.600 local terms energy: -671.907779 where: bonds (distance) C4'-P energy: -111.968 bonds (distance) P-C4' energy: -116.522 flat angles C4'-P-C4' energy: -144.655 flat angles P-C4'-P energy: -90.571 tors. eta vs tors. theta energy: -208.192 Dist. restrs. and SS energy: 5.225 (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: 313 Temperature: 1.200000 Total energy: -2222.344304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.344304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.998346 (E_RNA) where: Base-Base interactions energy: -1607.015 where: short stacking energy: -670.011 Base-Backbone interact. energy: 2.974 local terms energy: -622.956917 where: bonds (distance) C4'-P energy: -107.293 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -138.681 flat angles P-C4'-P energy: -94.668 tors. eta vs tors. theta energy: -184.369 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2176.226595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.226595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.764165 (E_RNA) where: Base-Base interactions energy: -1600.869 where: short stacking energy: -645.637 Base-Backbone interact. energy: -0.029 local terms energy: -579.866731 where: bonds (distance) C4'-P energy: -100.594 bonds (distance) P-C4' energy: -92.277 flat angles C4'-P-C4' energy: -122.792 flat angles P-C4'-P energy: -72.195 tors. eta vs tors. theta energy: -192.008 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: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2147.665154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.665154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.701521 (E_RNA) where: Base-Base interactions energy: -1578.695 where: short stacking energy: -615.463 Base-Backbone interact. energy: 2.565 local terms energy: -575.571953 where: bonds (distance) C4'-P energy: -97.007 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -120.385 flat angles P-C4'-P energy: -91.307 tors. eta vs tors. theta energy: -185.867 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1980.766519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.766519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.719852 (E_RNA) where: Base-Base interactions energy: -1425.611 where: short stacking energy: -599.706 Base-Backbone interact. energy: -1.334 local terms energy: -569.775466 where: bonds (distance) C4'-P energy: -108.797 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -117.486 flat angles P-C4'-P energy: -83.659 tors. eta vs tors. theta energy: -173.265 Dist. restrs. and SS energy: 15.953 (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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2605.343722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.343722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.403192 (E_RNA) where: Base-Base interactions energy: -1854.062 where: short stacking energy: -765.830 Base-Backbone interact. energy: -2.443 local terms energy: -750.898688 where: bonds (distance) C4'-P energy: -136.821 bonds (distance) P-C4' energy: -129.338 flat angles C4'-P-C4' energy: -150.472 flat angles P-C4'-P energy: -107.158 tors. eta vs tors. theta energy: -227.109 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2504.557496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.557496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.808255 (E_RNA) where: Base-Base interactions energy: -1798.063 where: short stacking energy: -748.252 Base-Backbone interact. energy: -2.090 local terms energy: -706.655121 where: bonds (distance) C4'-P energy: -116.185 bonds (distance) P-C4' energy: -111.868 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -110.459 tors. eta vs tors. theta energy: -219.257 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2467.148230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.148230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.451300 (E_RNA) where: Base-Base interactions energy: -1743.713 where: short stacking energy: -737.452 Base-Backbone interact. energy: -0.552 local terms energy: -726.186630 where: bonds (distance) C4'-P energy: -128.036 bonds (distance) P-C4' energy: -127.298 flat angles C4'-P-C4' energy: -155.337 flat angles P-C4'-P energy: -99.931 tors. eta vs tors. theta energy: -215.585 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2419.685919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.685919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.244202 (E_RNA) where: Base-Base interactions energy: -1730.006 where: short stacking energy: -719.303 Base-Backbone interact. energy: 0.208 local terms energy: -693.446391 where: bonds (distance) C4'-P energy: -127.090 bonds (distance) P-C4' energy: -110.945 flat angles C4'-P-C4' energy: -149.873 flat angles P-C4'-P energy: -91.166 tors. eta vs tors. theta energy: -214.373 Dist. restrs. and SS energy: 3.558 (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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2369.815510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.815510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.384342 (E_RNA) where: Base-Base interactions energy: -1710.307 where: short stacking energy: -708.901 Base-Backbone interact. energy: -1.789 local terms energy: -661.288459 where: bonds (distance) C4'-P energy: -103.569 bonds (distance) P-C4' energy: -114.830 flat angles C4'-P-C4' energy: -147.299 flat angles P-C4'-P energy: -94.354 tors. eta vs tors. theta energy: -201.237 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2313.402308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.402308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.709657 (E_RNA) where: Base-Base interactions energy: -1682.411 where: short stacking energy: -697.091 Base-Backbone interact. energy: -0.549 local terms energy: -632.749752 where: bonds (distance) C4'-P energy: -95.916 bonds (distance) P-C4' energy: -107.110 flat angles C4'-P-C4' energy: -135.124 flat angles P-C4'-P energy: -75.793 tors. eta vs tors. theta energy: -218.808 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2237.652362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.652362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.709498 (E_RNA) where: Base-Base interactions energy: -1619.875 where: short stacking energy: -661.712 Base-Backbone interact. energy: -1.290 local terms energy: -620.544929 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -126.192 flat angles P-C4'-P energy: -87.598 tors. eta vs tors. theta energy: -197.559 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2179.140226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.140226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.798360 (E_RNA) where: Base-Base interactions energy: -1551.348 where: short stacking energy: -651.369 Base-Backbone interact. energy: 2.522 local terms energy: -632.972045 where: bonds (distance) C4'-P energy: -109.532 bonds (distance) P-C4' energy: -121.614 flat angles C4'-P-C4' energy: -143.958 flat angles P-C4'-P energy: -73.621 tors. eta vs tors. theta energy: -184.248 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2170.140044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.140044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.911424 (E_RNA) where: Base-Base interactions energy: -1563.500 where: short stacking energy: -642.938 Base-Backbone interact. energy: -0.482 local terms energy: -612.928874 where: bonds (distance) C4'-P energy: -101.897 bonds (distance) P-C4' energy: -110.370 flat angles C4'-P-C4' energy: -133.576 flat angles P-C4'-P energy: -83.150 tors. eta vs tors. theta energy: -183.935 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1946.266995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.266995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.506420 (E_RNA) where: Base-Base interactions energy: -1413.425 where: short stacking energy: -564.592 Base-Backbone interact. energy: -1.127 local terms energy: -548.954384 where: bonds (distance) C4'-P energy: -99.716 bonds (distance) P-C4' energy: -99.704 flat angles C4'-P-C4' energy: -120.969 flat angles P-C4'-P energy: -74.369 tors. eta vs tors. theta energy: -154.197 Dist. restrs. and SS energy: 17.239 (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: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2599.941371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.941371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.678301 (E_RNA) where: Base-Base interactions energy: -1860.028 where: short stacking energy: -753.586 Base-Backbone interact. energy: 4.396 local terms energy: -746.046437 where: bonds (distance) C4'-P energy: -132.382 bonds (distance) P-C4' energy: -133.945 flat angles C4'-P-C4' energy: -151.079 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -221.978 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2524.555836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.555836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.204848 (E_RNA) where: Base-Base interactions energy: -1808.761 where: short stacking energy: -747.236 Base-Backbone interact. energy: -0.233 local terms energy: -718.211189 where: bonds (distance) C4'-P energy: -122.534 bonds (distance) P-C4' energy: -131.511 flat angles C4'-P-C4' energy: -140.210 flat angles P-C4'-P energy: -98.578 tors. eta vs tors. theta energy: -225.379 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2466.281714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.281714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.882354 (E_RNA) where: Base-Base interactions energy: -1758.317 where: short stacking energy: -730.830 Base-Backbone interact. energy: -4.176 local terms energy: -707.389233 where: bonds (distance) C4'-P energy: -120.655 bonds (distance) P-C4' energy: -124.679 flat angles C4'-P-C4' energy: -146.620 flat angles P-C4'-P energy: -100.283 tors. eta vs tors. theta energy: -215.152 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2412.634609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.634609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.524932 (E_RNA) where: Base-Base interactions energy: -1734.417 where: short stacking energy: -710.295 Base-Backbone interact. energy: -1.581 local terms energy: -678.527138 where: bonds (distance) C4'-P energy: -122.007 bonds (distance) P-C4' energy: -111.155 flat angles C4'-P-C4' energy: -137.337 flat angles P-C4'-P energy: -103.612 tors. eta vs tors. theta energy: -204.417 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2394.092389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.092389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.594961 (E_RNA) where: Base-Base interactions energy: -1723.288 where: short stacking energy: -683.913 Base-Backbone interact. energy: -1.196 local terms energy: -673.111208 where: bonds (distance) C4'-P energy: -93.584 bonds (distance) P-C4' energy: -131.475 flat angles C4'-P-C4' energy: -148.602 flat angles P-C4'-P energy: -94.785 tors. eta vs tors. theta energy: -204.665 Dist. restrs. and SS energy: 3.503 (S_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: 315 Temperature: 1.150000 Total energy: -2306.837537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.837537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.109271 (E_RNA) where: Base-Base interactions energy: -1620.673 where: short stacking energy: -669.140 Base-Backbone interact. energy: -1.999 local terms energy: -688.436860 where: bonds (distance) C4'-P energy: -125.155 bonds (distance) P-C4' energy: -128.226 flat angles C4'-P-C4' energy: -138.264 flat angles P-C4'-P energy: -92.793 tors. eta vs tors. theta energy: -203.999 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2220.445818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.985403 (E_RNA) where: Base-Base interactions energy: -1628.200 where: short stacking energy: -649.612 Base-Backbone interact. energy: 2.977 local terms energy: -601.763021 where: bonds (distance) C4'-P energy: -98.545 bonds (distance) P-C4' energy: -123.648 flat angles C4'-P-C4' energy: -114.794 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -186.537 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2193.937826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.937826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.851851 (E_RNA) where: Base-Base interactions energy: -1587.281 where: short stacking energy: -639.870 Base-Backbone interact. energy: -0.892 local terms energy: -608.679101 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -92.878 flat angles C4'-P-C4' energy: -123.877 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -182.987 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2089.827090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.827090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.426052 (E_RNA) where: Base-Base interactions energy: -1522.693 where: short stacking energy: -616.308 Base-Backbone interact. energy: -3.571 local terms energy: -571.162233 where: bonds (distance) C4'-P energy: -90.006 bonds (distance) P-C4' energy: -124.421 flat angles C4'-P-C4' energy: -124.775 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -174.767 Dist. restrs. and SS energy: 7.599 (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: 315 Temperature: 1.350000 Total energy: -1951.038730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.038730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.169535 (E_RNA) where: Base-Base interactions energy: -1439.470 where: short stacking energy: -592.159 Base-Backbone interact. energy: 5.167 local terms energy: -531.866164 where: bonds (distance) C4'-P energy: -95.556 bonds (distance) P-C4' energy: -92.057 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -79.940 tors. eta vs tors. theta energy: -169.416 Dist. restrs. and SS energy: 15.131 (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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2570.339788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.339788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.137242 (E_RNA) where: Base-Base interactions energy: -1838.493 where: short stacking energy: -779.374 Base-Backbone interact. energy: -5.738 local terms energy: -727.906460 where: bonds (distance) C4'-P energy: -120.130 bonds (distance) P-C4' energy: -132.223 flat angles C4'-P-C4' energy: -154.852 flat angles P-C4'-P energy: -101.728 tors. eta vs tors. theta energy: -218.973 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2501.266560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.266560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.924667 (E_RNA) where: Base-Base interactions energy: -1771.118 where: short stacking energy: -745.429 Base-Backbone interact. energy: -1.922 local terms energy: -729.884926 where: bonds (distance) C4'-P energy: -131.994 bonds (distance) P-C4' energy: -121.894 flat angles C4'-P-C4' energy: -153.814 flat angles P-C4'-P energy: -107.034 tors. eta vs tors. theta energy: -215.149 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2457.614575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.614575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.736002 (E_RNA) where: Base-Base interactions energy: -1753.038 where: short stacking energy: -714.757 Base-Backbone interact. energy: -0.813 local terms energy: -705.884920 where: bonds (distance) C4'-P energy: -113.259 bonds (distance) P-C4' energy: -137.465 flat angles C4'-P-C4' energy: -147.451 flat angles P-C4'-P energy: -93.754 tors. eta vs tors. theta energy: -213.956 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2408.119303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.119303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.698365 (E_RNA) where: Base-Base interactions energy: -1721.830 where: short stacking energy: -715.760 Base-Backbone interact. energy: 1.716 local terms energy: -689.583827 where: bonds (distance) C4'-P energy: -115.354 bonds (distance) P-C4' energy: -117.133 flat angles C4'-P-C4' energy: -147.115 flat angles P-C4'-P energy: -90.037 tors. eta vs tors. theta energy: -219.945 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2385.400216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.286023 (E_RNA) where: Base-Base interactions energy: -1719.062 where: short stacking energy: -700.683 Base-Backbone interact. energy: -1.083 local terms energy: -670.140723 where: bonds (distance) C4'-P energy: -111.471 bonds (distance) P-C4' energy: -125.381 flat angles C4'-P-C4' energy: -134.876 flat angles P-C4'-P energy: -86.620 tors. eta vs tors. theta energy: -211.792 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2283.454425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.454425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.555468 (E_RNA) where: Base-Base interactions energy: -1655.831 where: short stacking energy: -662.648 Base-Backbone interact. energy: -1.152 local terms energy: -631.572679 where: bonds (distance) C4'-P energy: -108.441 bonds (distance) P-C4' energy: -119.960 flat angles C4'-P-C4' energy: -132.961 flat angles P-C4'-P energy: -71.840 tors. eta vs tors. theta energy: -198.371 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2282.370801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.370801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.542340 (E_RNA) where: Base-Base interactions energy: -1656.361 where: short stacking energy: -677.628 Base-Backbone interact. energy: 3.766 local terms energy: -632.947188 where: bonds (distance) C4'-P energy: -107.647 bonds (distance) P-C4' energy: -128.940 flat angles C4'-P-C4' energy: -120.880 flat angles P-C4'-P energy: -85.688 tors. eta vs tors. theta energy: -189.793 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2206.987676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.987676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.356422 (E_RNA) where: Base-Base interactions energy: -1560.576 where: short stacking energy: -647.923 Base-Backbone interact. energy: -1.804 local terms energy: -649.975930 where: bonds (distance) C4'-P energy: -106.216 bonds (distance) P-C4' energy: -105.829 flat angles C4'-P-C4' energy: -145.648 flat angles P-C4'-P energy: -87.017 tors. eta vs tors. theta energy: -205.267 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2078.965095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.965095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.034218 (E_RNA) where: Base-Base interactions energy: -1523.510 where: short stacking energy: -619.778 Base-Backbone interact. energy: -0.755 local terms energy: -557.769555 where: bonds (distance) C4'-P energy: -97.619 bonds (distance) P-C4' energy: -105.582 flat angles C4'-P-C4' energy: -116.552 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -179.963 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1929.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.391480 (E_RNA) where: Base-Base interactions energy: -1371.936 where: short stacking energy: -577.405 Base-Backbone interact. energy: -0.968 local terms energy: -571.487725 where: bonds (distance) C4'-P energy: -87.605 bonds (distance) P-C4' energy: -96.927 flat angles C4'-P-C4' energy: -127.547 flat angles P-C4'-P energy: -87.865 tors. eta vs tors. theta energy: -171.544 Dist. restrs. and SS energy: 14.978 (S_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: 317 Temperature: 0.900000 Total energy: -2560.443223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.443223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.448506 (E_RNA) where: Base-Base interactions energy: -1834.556 where: short stacking energy: -767.529 Base-Backbone interact. energy: -2.597 local terms energy: -729.295920 where: bonds (distance) C4'-P energy: -126.809 bonds (distance) P-C4' energy: -118.643 flat angles C4'-P-C4' energy: -158.092 flat angles P-C4'-P energy: -100.752 tors. eta vs tors. theta energy: -224.999 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2522.306510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.306510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.504653 (E_RNA) where: Base-Base interactions energy: -1814.389 where: short stacking energy: -741.276 Base-Backbone interact. energy: -2.498 local terms energy: -706.618259 where: bonds (distance) C4'-P energy: -114.834 bonds (distance) P-C4' energy: -112.147 flat angles C4'-P-C4' energy: -147.448 flat angles P-C4'-P energy: -108.099 tors. eta vs tors. theta energy: -224.090 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: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2465.786259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.786259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.236287 (E_RNA) where: Base-Base interactions energy: -1767.157 where: short stacking energy: -728.516 Base-Backbone interact. energy: 0.323 local terms energy: -703.402458 where: bonds (distance) C4'-P energy: -123.684 bonds (distance) P-C4' energy: -112.844 flat angles C4'-P-C4' energy: -143.515 flat angles P-C4'-P energy: -101.891 tors. eta vs tors. theta energy: -221.468 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2409.720379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.023323 (E_RNA) where: Base-Base interactions energy: -1713.315 where: short stacking energy: -715.846 Base-Backbone interact. energy: -4.135 local terms energy: -693.573699 where: bonds (distance) C4'-P energy: -126.894 bonds (distance) P-C4' energy: -113.861 flat angles C4'-P-C4' energy: -142.285 flat angles P-C4'-P energy: -90.252 tors. eta vs tors. theta energy: -220.282 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2348.302274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.302274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.376232 (E_RNA) where: Base-Base interactions energy: -1691.041 where: short stacking energy: -695.994 Base-Backbone interact. energy: 2.494 local terms energy: -664.829539 where: bonds (distance) C4'-P energy: -121.137 bonds (distance) P-C4' energy: -124.063 flat angles C4'-P-C4' energy: -128.913 flat angles P-C4'-P energy: -86.697 tors. eta vs tors. theta energy: -204.020 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2333.279436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.279436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.370785 (E_RNA) where: Base-Base interactions energy: -1663.048 where: short stacking energy: -675.929 Base-Backbone interact. energy: 1.001 local terms energy: -674.323533 where: bonds (distance) C4'-P energy: -106.961 bonds (distance) P-C4' energy: -111.205 flat angles C4'-P-C4' energy: -147.475 flat angles P-C4'-P energy: -108.390 tors. eta vs tors. theta energy: -200.292 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2225.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.708961 (E_RNA) where: Base-Base interactions energy: -1604.564 where: short stacking energy: -650.878 Base-Backbone interact. energy: 1.355 local terms energy: -626.499821 where: bonds (distance) C4'-P energy: -108.936 bonds (distance) P-C4' energy: -114.205 flat angles C4'-P-C4' energy: -136.995 flat angles P-C4'-P energy: -69.648 tors. eta vs tors. theta energy: -196.715 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2215.974799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.974799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.512089 (E_RNA) where: Base-Base interactions energy: -1600.854 where: short stacking energy: -651.953 Base-Backbone interact. energy: 1.808 local terms energy: -622.465308 where: bonds (distance) C4'-P energy: -98.928 bonds (distance) P-C4' energy: -104.700 flat angles C4'-P-C4' energy: -137.300 flat angles P-C4'-P energy: -87.697 tors. eta vs tors. theta energy: -193.841 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2084.846222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.846222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.363108 (E_RNA) where: Base-Base interactions energy: -1516.530 where: short stacking energy: -617.278 Base-Backbone interact. energy: -1.874 local terms energy: -572.959696 where: bonds (distance) C4'-P energy: -92.078 bonds (distance) P-C4' energy: -83.721 flat angles C4'-P-C4' energy: -138.352 flat angles P-C4'-P energy: -78.284 tors. eta vs tors. theta energy: -180.525 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1900.149801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.149801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.179946 (E_RNA) where: Base-Base interactions energy: -1388.580 where: short stacking energy: -558.748 Base-Backbone interact. energy: -0.051 local terms energy: -535.549381 where: bonds (distance) C4'-P energy: -103.649 bonds (distance) P-C4' energy: -101.377 flat angles C4'-P-C4' energy: -123.739 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -142.516 Dist. restrs. and SS energy: 24.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2567.773804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.773804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.150671 (E_RNA) where: Base-Base interactions energy: -1829.725 where: short stacking energy: -762.345 Base-Backbone interact. energy: -1.832 local terms energy: -738.593633 where: bonds (distance) C4'-P energy: -132.998 bonds (distance) P-C4' energy: -132.236 flat angles C4'-P-C4' energy: -147.907 flat angles P-C4'-P energy: -105.150 tors. eta vs tors. theta energy: -220.303 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2559.905668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.905668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.996496 (E_RNA) where: Base-Base interactions energy: -1812.740 where: short stacking energy: -769.635 Base-Backbone interact. energy: -2.116 local terms energy: -748.140002 where: bonds (distance) C4'-P energy: -133.049 bonds (distance) P-C4' energy: -124.016 flat angles C4'-P-C4' energy: -154.739 flat angles P-C4'-P energy: -107.573 tors. eta vs tors. theta energy: -228.763 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2454.060124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.060124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.252914 (E_RNA) where: Base-Base interactions energy: -1755.350 where: short stacking energy: -715.765 Base-Backbone interact. energy: 0.836 local terms energy: -702.738781 where: bonds (distance) C4'-P energy: -114.259 bonds (distance) P-C4' energy: -135.679 flat angles C4'-P-C4' energy: -138.931 flat angles P-C4'-P energy: -100.493 tors. eta vs tors. theta energy: -213.376 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2376.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.036663 (E_RNA) where: Base-Base interactions energy: -1706.105 where: short stacking energy: -707.050 Base-Backbone interact. energy: 3.198 local terms energy: -679.129538 where: bonds (distance) C4'-P energy: -110.648 bonds (distance) P-C4' energy: -126.484 flat angles C4'-P-C4' energy: -142.842 flat angles P-C4'-P energy: -94.541 tors. eta vs tors. theta energy: -204.614 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2408.151349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.151349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.034184 (E_RNA) where: Base-Base interactions energy: -1735.473 where: short stacking energy: -692.805 Base-Backbone interact. energy: -2.440 local terms energy: -676.121433 where: bonds (distance) C4'-P energy: -122.458 bonds (distance) P-C4' energy: -123.715 flat angles C4'-P-C4' energy: -133.189 flat angles P-C4'-P energy: -84.272 tors. eta vs tors. theta energy: -212.487 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2305.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.663030 (E_RNA) where: Base-Base interactions energy: -1692.672 where: short stacking energy: -691.391 Base-Backbone interact. energy: 1.693 local terms energy: -616.684128 where: bonds (distance) C4'-P energy: -113.767 bonds (distance) P-C4' energy: -97.533 flat angles C4'-P-C4' energy: -135.605 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -191.665 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2263.248983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.248983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.151050 (E_RNA) where: Base-Base interactions energy: -1624.020 where: short stacking energy: -662.668 Base-Backbone interact. energy: -2.690 local terms energy: -640.440236 where: bonds (distance) C4'-P energy: -108.508 bonds (distance) P-C4' energy: -106.931 flat angles C4'-P-C4' energy: -150.309 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -188.891 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2224.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.196823 (E_RNA) where: Base-Base interactions energy: -1603.799 where: short stacking energy: -658.656 Base-Backbone interact. energy: -3.694 local terms energy: -621.703334 where: bonds (distance) C4'-P energy: -107.094 bonds (distance) P-C4' energy: -113.006 flat angles C4'-P-C4' energy: -132.253 flat angles P-C4'-P energy: -72.238 tors. eta vs tors. theta energy: -197.112 Dist. restrs. and SS energy: 4.264 (S_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: 318 Temperature: 1.300000 Total energy: -2069.910435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.910435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.145126 (E_RNA) where: Base-Base interactions energy: -1501.769 where: short stacking energy: -607.948 Base-Backbone interact. energy: -4.677 local terms energy: -573.699214 where: bonds (distance) C4'-P energy: -83.410 bonds (distance) P-C4' energy: -117.050 flat angles C4'-P-C4' energy: -114.449 flat angles P-C4'-P energy: -73.214 tors. eta vs tors. theta energy: -185.575 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1969.828955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.828955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.040453 (E_RNA) where: Base-Base interactions energy: -1412.020 where: short stacking energy: -599.132 Base-Backbone interact. energy: -0.245 local terms energy: -566.776086 where: bonds (distance) C4'-P energy: -114.444 bonds (distance) P-C4' energy: -110.615 flat angles C4'-P-C4' energy: -106.064 flat angles P-C4'-P energy: -80.184 tors. eta vs tors. theta energy: -155.470 Dist. restrs. and SS energy: 9.211 (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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2557.449949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.449949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.232716 (E_RNA) where: Base-Base interactions energy: -1854.075 where: short stacking energy: -774.612 Base-Backbone interact. energy: -4.482 local terms energy: -700.676600 where: bonds (distance) C4'-P energy: -114.261 bonds (distance) P-C4' energy: -125.088 flat angles C4'-P-C4' energy: -153.938 flat angles P-C4'-P energy: -94.503 tors. eta vs tors. theta energy: -212.886 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2555.657692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.657692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.945654 (E_RNA) where: Base-Base interactions energy: -1820.356 where: short stacking energy: -741.853 Base-Backbone interact. energy: -2.856 local terms energy: -734.733847 where: bonds (distance) C4'-P energy: -124.929 bonds (distance) P-C4' energy: -131.481 flat angles C4'-P-C4' energy: -152.957 flat angles P-C4'-P energy: -104.645 tors. eta vs tors. theta energy: -220.722 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2472.309022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.309022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.065113 (E_RNA) where: Base-Base interactions energy: -1790.199 where: short stacking energy: -724.718 Base-Backbone interact. energy: -1.348 local terms energy: -683.518474 where: bonds (distance) C4'-P energy: -126.260 bonds (distance) P-C4' energy: -111.521 flat angles C4'-P-C4' energy: -145.306 flat angles P-C4'-P energy: -90.349 tors. eta vs tors. theta energy: -210.082 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2403.387590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.387590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.727193 (E_RNA) where: Base-Base interactions energy: -1725.032 where: short stacking energy: -717.227 Base-Backbone interact. energy: -1.545 local terms energy: -683.150223 where: bonds (distance) C4'-P energy: -99.077 bonds (distance) P-C4' energy: -119.426 flat angles C4'-P-C4' energy: -151.913 flat angles P-C4'-P energy: -103.351 tors. eta vs tors. theta energy: -209.383 Dist. restrs. and SS energy: 6.340 (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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2371.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.084933 (E_RNA) where: Base-Base interactions energy: -1679.250 where: short stacking energy: -697.986 Base-Backbone interact. energy: 0.602 local terms energy: -698.437264 where: bonds (distance) C4'-P energy: -107.609 bonds (distance) P-C4' energy: -123.408 flat angles C4'-P-C4' energy: -143.457 flat angles P-C4'-P energy: -106.165 tors. eta vs tors. theta energy: -217.799 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2288.492333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.492333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.010749 (E_RNA) where: Base-Base interactions energy: -1659.703 where: short stacking energy: -708.479 Base-Backbone interact. energy: 0.172 local terms energy: -633.479580 where: bonds (distance) C4'-P energy: -123.614 bonds (distance) P-C4' energy: -98.619 flat angles C4'-P-C4' energy: -122.052 flat angles P-C4'-P energy: -90.050 tors. eta vs tors. theta energy: -199.144 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2267.113117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.113117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.271588 (E_RNA) where: Base-Base interactions energy: -1647.411 where: short stacking energy: -674.356 Base-Backbone interact. energy: 1.434 local terms energy: -629.295123 where: bonds (distance) C4'-P energy: -104.483 bonds (distance) P-C4' energy: -104.077 flat angles C4'-P-C4' energy: -130.888 flat angles P-C4'-P energy: -90.433 tors. eta vs tors. theta energy: -199.414 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2164.753748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.753748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.414253 (E_RNA) where: Base-Base interactions energy: -1564.770 where: short stacking energy: -640.963 Base-Backbone interact. energy: -1.934 local terms energy: -601.710172 where: bonds (distance) C4'-P energy: -107.239 bonds (distance) P-C4' energy: -113.514 flat angles C4'-P-C4' energy: -127.908 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -177.947 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2167.331150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.331150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.351398 (E_RNA) where: Base-Base interactions energy: -1572.606 where: short stacking energy: -626.661 Base-Backbone interact. energy: -2.053 local terms energy: -596.691713 where: bonds (distance) C4'-P energy: -101.063 bonds (distance) P-C4' energy: -97.666 flat angles C4'-P-C4' energy: -131.970 flat angles P-C4'-P energy: -74.413 tors. eta vs tors. theta energy: -191.580 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1988.152008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.152008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.506118 (E_RNA) where: Base-Base interactions energy: -1431.691 where: short stacking energy: -591.945 Base-Backbone interact. energy: -1.686 local terms energy: -565.128565 where: bonds (distance) C4'-P energy: -104.116 bonds (distance) P-C4' energy: -111.272 flat angles C4'-P-C4' energy: -116.585 flat angles P-C4'-P energy: -78.493 tors. eta vs tors. theta energy: -154.662 Dist. restrs. and SS energy: 10.354 (S_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: 320 Temperature: 0.900000 Total energy: -2557.428315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.428315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.612491 (E_RNA) where: Base-Base interactions energy: -1829.977 where: short stacking energy: -761.657 Base-Backbone interact. energy: 5.194 local terms energy: -734.828822 where: bonds (distance) C4'-P energy: -128.848 bonds (distance) P-C4' energy: -130.638 flat angles C4'-P-C4' energy: -154.351 flat angles P-C4'-P energy: -103.676 tors. eta vs tors. theta energy: -217.315 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2534.006950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.006950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.002309 (E_RNA) where: Base-Base interactions energy: -1821.061 where: short stacking energy: -759.996 Base-Backbone interact. energy: 0.319 local terms energy: -715.259726 where: bonds (distance) C4'-P energy: -113.893 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -156.429 flat angles P-C4'-P energy: -98.044 tors. eta vs tors. theta energy: -222.889 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: 320 Temperature: 1.000000 Total energy: -2463.217686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.217686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.440696 (E_RNA) where: Base-Base interactions energy: -1760.728 where: short stacking energy: -720.128 Base-Backbone interact. energy: 0.798 local terms energy: -707.510852 where: bonds (distance) C4'-P energy: -131.063 bonds (distance) P-C4' energy: -122.113 flat angles C4'-P-C4' energy: -148.064 flat angles P-C4'-P energy: -95.621 tors. eta vs tors. theta energy: -210.649 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2402.383565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.383565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.723823 (E_RNA) where: Base-Base interactions energy: -1725.580 where: short stacking energy: -712.480 Base-Backbone interact. energy: -1.822 local terms energy: -678.322033 where: bonds (distance) C4'-P energy: -123.633 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -144.238 flat angles P-C4'-P energy: -96.240 tors. eta vs tors. theta energy: -199.697 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2341.171621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.192239 (E_RNA) where: Base-Base interactions energy: -1651.512 where: short stacking energy: -699.954 Base-Backbone interact. energy: -0.032 local terms energy: -693.648639 where: bonds (distance) C4'-P energy: -125.432 bonds (distance) P-C4' energy: -134.736 flat angles C4'-P-C4' energy: -143.420 flat angles P-C4'-P energy: -84.258 tors. eta vs tors. theta energy: -205.803 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2325.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.937520 (E_RNA) where: Base-Base interactions energy: -1688.477 where: short stacking energy: -703.543 Base-Backbone interact. energy: -1.814 local terms energy: -638.646680 where: bonds (distance) C4'-P energy: -93.386 bonds (distance) P-C4' energy: -114.988 flat angles C4'-P-C4' energy: -146.414 flat angles P-C4'-P energy: -85.201 tors. eta vs tors. theta energy: -198.657 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2266.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.986734 (E_RNA) where: Base-Base interactions energy: -1665.739 where: short stacking energy: -663.808 Base-Backbone interact. energy: -2.976 local terms energy: -602.271567 where: bonds (distance) C4'-P energy: -84.664 bonds (distance) P-C4' energy: -115.592 flat angles C4'-P-C4' energy: -131.381 flat angles P-C4'-P energy: -74.837 tors. eta vs tors. theta energy: -195.798 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2139.501699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.501699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.781469 (E_RNA) where: Base-Base interactions energy: -1515.394 where: short stacking energy: -631.925 Base-Backbone interact. energy: -2.977 local terms energy: -626.410425 where: bonds (distance) C4'-P energy: -103.744 bonds (distance) P-C4' energy: -108.298 flat angles C4'-P-C4' energy: -134.302 flat angles P-C4'-P energy: -96.678 tors. eta vs tors. theta energy: -183.389 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2155.082801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.082801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.554255 (E_RNA) where: Base-Base interactions energy: -1562.463 where: short stacking energy: -634.979 Base-Backbone interact. energy: -0.577 local terms energy: -595.514331 where: bonds (distance) C4'-P energy: -97.135 bonds (distance) P-C4' energy: -99.727 flat angles C4'-P-C4' energy: -135.311 flat angles P-C4'-P energy: -80.745 tors. eta vs tors. theta energy: -182.596 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -2027.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.265983 (E_RNA) where: Base-Base interactions energy: -1485.194 where: short stacking energy: -570.739 Base-Backbone interact. energy: -0.628 local terms energy: -546.443906 where: bonds (distance) C4'-P energy: -101.217 bonds (distance) P-C4' energy: -76.361 flat angles C4'-P-C4' energy: -136.034 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -166.053 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2577.835703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.835703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.824262 (E_RNA) where: Base-Base interactions energy: -1860.526 where: short stacking energy: -749.707 Base-Backbone interact. energy: -3.800 local terms energy: -716.498358 where: bonds (distance) C4'-P energy: -128.061 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -151.356 flat angles P-C4'-P energy: -95.550 tors. eta vs tors. theta energy: -212.658 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2509.130843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.902344 (E_RNA) where: Base-Base interactions energy: -1781.815 where: short stacking energy: -735.428 Base-Backbone interact. energy: -0.535 local terms energy: -729.552148 where: bonds (distance) C4'-P energy: -128.988 bonds (distance) P-C4' energy: -131.689 flat angles C4'-P-C4' energy: -149.676 flat angles P-C4'-P energy: -103.485 tors. eta vs tors. theta energy: -215.714 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2465.198890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.198890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.352613 (E_RNA) where: Base-Base interactions energy: -1753.929 where: short stacking energy: -726.960 Base-Backbone interact. energy: -0.428 local terms energy: -713.996004 where: bonds (distance) C4'-P energy: -126.523 bonds (distance) P-C4' energy: -128.252 flat angles C4'-P-C4' energy: -145.112 flat angles P-C4'-P energy: -103.425 tors. eta vs tors. theta energy: -210.684 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2426.204236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.204236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.407075 (E_RNA) where: Base-Base interactions energy: -1730.303 where: short stacking energy: -725.260 Base-Backbone interact. energy: 0.037 local terms energy: -700.140382 where: bonds (distance) C4'-P energy: -113.591 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -142.088 flat angles P-C4'-P energy: -106.615 tors. eta vs tors. theta energy: -214.063 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2335.406583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.406583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.986890 (E_RNA) where: Base-Base interactions energy: -1662.014 where: short stacking energy: -679.871 Base-Backbone interact. energy: -4.397 local terms energy: -671.576667 where: bonds (distance) C4'-P energy: -127.710 bonds (distance) P-C4' energy: -105.257 flat angles C4'-P-C4' energy: -140.035 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -197.677 Dist. restrs. and SS energy: 2.580 (S_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: 321 Temperature: 1.150000 Total energy: -2274.243327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.243327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.692988 (E_RNA) where: Base-Base interactions energy: -1651.262 where: short stacking energy: -682.545 Base-Backbone interact. energy: -0.828 local terms energy: -625.603245 where: bonds (distance) C4'-P energy: -96.949 bonds (distance) P-C4' energy: -91.908 flat angles C4'-P-C4' energy: -145.887 flat angles P-C4'-P energy: -95.318 tors. eta vs tors. theta energy: -195.541 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2283.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.606642 (E_RNA) where: Base-Base interactions energy: -1641.972 where: short stacking energy: -671.667 Base-Backbone interact. energy: -1.825 local terms energy: -644.809793 where: bonds (distance) C4'-P energy: -101.183 bonds (distance) P-C4' energy: -110.137 flat angles C4'-P-C4' energy: -139.903 flat angles P-C4'-P energy: -90.961 tors. eta vs tors. theta energy: -202.626 Dist. restrs. and SS energy: 5.380 (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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2172.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.746357 (E_RNA) where: Base-Base interactions energy: -1565.840 where: short stacking energy: -649.581 Base-Backbone interact. energy: -0.974 local terms energy: -615.932542 where: bonds (distance) C4'-P energy: -111.542 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -127.535 flat angles P-C4'-P energy: -85.810 tors. eta vs tors. theta energy: -185.840 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2062.119795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.119795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.347192 (E_RNA) where: Base-Base interactions energy: -1515.315 where: short stacking energy: -605.891 Base-Backbone interact. energy: 0.169 local terms energy: -552.201752 where: bonds (distance) C4'-P energy: -87.977 bonds (distance) P-C4' energy: -90.639 flat angles C4'-P-C4' energy: -135.468 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -165.980 Dist. restrs. and SS energy: 5.227 (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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -2064.983696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.983696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.765002 (E_RNA) where: Base-Base interactions energy: -1499.182 where: short stacking energy: -613.229 Base-Backbone interact. energy: -0.217 local terms energy: -573.366627 where: bonds (distance) C4'-P energy: -92.059 bonds (distance) P-C4' energy: -98.560 flat angles C4'-P-C4' energy: -114.964 flat angles P-C4'-P energy: -87.002 tors. eta vs tors. theta energy: -180.782 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2548.250219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.250219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.650784 (E_RNA) where: Base-Base interactions energy: -1830.096 where: short stacking energy: -761.204 Base-Backbone interact. energy: -1.376 local terms energy: -718.178744 where: bonds (distance) C4'-P energy: -111.827 bonds (distance) P-C4' energy: -123.542 flat angles C4'-P-C4' energy: -159.277 flat angles P-C4'-P energy: -99.877 tors. eta vs tors. theta energy: -223.656 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2493.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.472879 (E_RNA) where: Base-Base interactions energy: -1794.783 where: short stacking energy: -729.602 Base-Backbone interact. energy: -5.400 local terms energy: -696.290409 where: bonds (distance) C4'-P energy: -123.594 bonds (distance) P-C4' energy: -132.966 flat angles C4'-P-C4' energy: -141.827 flat angles P-C4'-P energy: -94.574 tors. eta vs tors. theta energy: -203.331 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2467.991983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.991983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.401159 (E_RNA) where: Base-Base interactions energy: -1760.405 where: short stacking energy: -703.384 Base-Backbone interact. energy: -2.977 local terms energy: -707.018792 where: bonds (distance) C4'-P energy: -113.945 bonds (distance) P-C4' energy: -122.101 flat angles C4'-P-C4' energy: -155.334 flat angles P-C4'-P energy: -104.208 tors. eta vs tors. theta energy: -211.431 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2426.292456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.498838 (E_RNA) where: Base-Base interactions energy: -1731.017 where: short stacking energy: -717.725 Base-Backbone interact. energy: -0.507 local terms energy: -697.974830 where: bonds (distance) C4'-P energy: -104.568 bonds (distance) P-C4' energy: -118.135 flat angles C4'-P-C4' energy: -159.170 flat angles P-C4'-P energy: -101.860 tors. eta vs tors. theta energy: -214.242 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2371.955457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.955457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.313363 (E_RNA) where: Base-Base interactions energy: -1690.324 where: short stacking energy: -699.533 Base-Backbone interact. energy: -5.426 local terms energy: -678.562965 where: bonds (distance) C4'-P energy: -118.500 bonds (distance) P-C4' energy: -127.380 flat angles C4'-P-C4' energy: -141.406 flat angles P-C4'-P energy: -89.588 tors. eta vs tors. theta energy: -201.689 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2283.841395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.841395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.636609 (E_RNA) where: Base-Base interactions energy: -1628.906 where: short stacking energy: -674.810 Base-Backbone interact. energy: -1.336 local terms energy: -657.394077 where: bonds (distance) C4'-P energy: -113.964 bonds (distance) P-C4' energy: -117.208 flat angles C4'-P-C4' energy: -136.037 flat angles P-C4'-P energy: -90.195 tors. eta vs tors. theta energy: -199.991 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: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2277.134185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.134185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.072238 (E_RNA) where: Base-Base interactions energy: -1648.077 where: short stacking energy: -671.917 Base-Backbone interact. energy: -2.261 local terms energy: -630.734697 where: bonds (distance) C4'-P energy: -96.147 bonds (distance) P-C4' energy: -119.931 flat angles C4'-P-C4' energy: -132.310 flat angles P-C4'-P energy: -90.277 tors. eta vs tors. theta energy: -192.070 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2157.609004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.609004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.663033 (E_RNA) where: Base-Base interactions energy: -1546.092 where: short stacking energy: -640.960 Base-Backbone interact. energy: -1.703 local terms energy: -615.867752 where: bonds (distance) C4'-P energy: -93.182 bonds (distance) P-C4' energy: -120.140 flat angles C4'-P-C4' energy: -129.122 flat angles P-C4'-P energy: -79.596 tors. eta vs tors. theta energy: -193.828 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2086.997039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.997039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.936076 (E_RNA) where: Base-Base interactions energy: -1516.198 where: short stacking energy: -621.152 Base-Backbone interact. energy: 0.888 local terms energy: -575.626446 where: bonds (distance) C4'-P energy: -95.350 bonds (distance) P-C4' energy: -103.113 flat angles C4'-P-C4' energy: -110.585 flat angles P-C4'-P energy: -88.367 tors. eta vs tors. theta energy: -178.212 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -2024.085846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.085846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.345792 (E_RNA) where: Base-Base interactions energy: -1452.398 where: short stacking energy: -584.626 Base-Backbone interact. energy: 0.778 local terms energy: -583.725569 where: bonds (distance) C4'-P energy: -82.511 bonds (distance) P-C4' energy: -116.908 flat angles C4'-P-C4' energy: -140.830 flat angles P-C4'-P energy: -79.316 tors. eta vs tors. theta energy: -164.161 Dist. restrs. and SS energy: 11.260 (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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2590.885196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.885196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.569482 (E_RNA) where: Base-Base interactions energy: -1850.584 where: short stacking energy: -775.950 Base-Backbone interact. energy: -2.967 local terms energy: -739.018839 where: bonds (distance) C4'-P energy: -128.839 bonds (distance) P-C4' energy: -126.265 flat angles C4'-P-C4' energy: -147.872 flat angles P-C4'-P energy: -104.648 tors. eta vs tors. theta energy: -231.394 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2507.991739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.991739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.543036 (E_RNA) where: Base-Base interactions energy: -1793.727 where: short stacking energy: -734.702 Base-Backbone interact. energy: -3.523 local terms energy: -712.292667 where: bonds (distance) C4'-P energy: -117.713 bonds (distance) P-C4' energy: -129.898 flat angles C4'-P-C4' energy: -156.000 flat angles P-C4'-P energy: -99.813 tors. eta vs tors. theta energy: -208.869 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2472.330051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.330051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.881128 (E_RNA) where: Base-Base interactions energy: -1767.392 where: short stacking energy: -722.597 Base-Backbone interact. energy: -2.267 local terms energy: -706.221825 where: bonds (distance) C4'-P energy: -133.666 bonds (distance) P-C4' energy: -131.232 flat angles C4'-P-C4' energy: -136.711 flat angles P-C4'-P energy: -99.330 tors. eta vs tors. theta energy: -205.283 Dist. restrs. and SS energy: 3.551 (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: 323 Temperature: 1.050000 Total energy: -2384.390807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.390807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.910868 (E_RNA) where: Base-Base interactions energy: -1694.300 where: short stacking energy: -689.064 Base-Backbone interact. energy: 4.927 local terms energy: -701.538279 where: bonds (distance) C4'-P energy: -108.714 bonds (distance) P-C4' energy: -139.993 flat angles C4'-P-C4' energy: -145.987 flat angles P-C4'-P energy: -91.438 tors. eta vs tors. theta energy: -215.407 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2345.556715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.556715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.893140 (E_RNA) where: Base-Base interactions energy: -1696.935 where: short stacking energy: -696.590 Base-Backbone interact. energy: -1.237 local terms energy: -650.720585 where: bonds (distance) C4'-P energy: -116.524 bonds (distance) P-C4' energy: -111.328 flat angles C4'-P-C4' energy: -125.405 flat angles P-C4'-P energy: -93.858 tors. eta vs tors. theta energy: -203.606 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2292.317405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.317405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.711508 (E_RNA) where: Base-Base interactions energy: -1657.684 where: short stacking energy: -677.932 Base-Backbone interact. energy: 0.667 local terms energy: -638.694722 where: bonds (distance) C4'-P energy: -111.953 bonds (distance) P-C4' energy: -100.051 flat angles C4'-P-C4' energy: -141.139 flat angles P-C4'-P energy: -87.699 tors. eta vs tors. theta energy: -197.853 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2288.706413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.706413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.927741 (E_RNA) where: Base-Base interactions energy: -1646.979 where: short stacking energy: -691.193 Base-Backbone interact. energy: -2.057 local terms energy: -642.891187 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -112.651 flat angles C4'-P-C4' energy: -131.179 flat angles P-C4'-P energy: -93.305 tors. eta vs tors. theta energy: -204.457 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2144.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.853801 (E_RNA) where: Base-Base interactions energy: -1535.656 where: short stacking energy: -621.694 Base-Backbone interact. energy: -1.552 local terms energy: -609.645040 where: bonds (distance) C4'-P energy: -109.097 bonds (distance) P-C4' energy: -106.929 flat angles C4'-P-C4' energy: -124.078 flat angles P-C4'-P energy: -83.223 tors. eta vs tors. theta energy: -186.317 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2114.855102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.855102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.458214 (E_RNA) where: Base-Base interactions energy: -1542.278 where: short stacking energy: -613.762 Base-Backbone interact. energy: -3.428 local terms energy: -572.752822 where: bonds (distance) C4'-P energy: -91.126 bonds (distance) P-C4' energy: -99.987 flat angles C4'-P-C4' energy: -126.366 flat angles P-C4'-P energy: -72.876 tors. eta vs tors. theta energy: -182.398 Dist. restrs. and SS energy: 3.603 (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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -2051.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.684630 (E_RNA) where: Base-Base interactions energy: -1487.599 where: short stacking energy: -621.690 Base-Backbone interact. energy: -2.183 local terms energy: -567.902150 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -118.430 flat angles C4'-P-C4' energy: -116.965 flat angles P-C4'-P energy: -69.790 tors. eta vs tors. theta energy: -183.048 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2555.515367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.515367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.430398 (E_RNA) where: Base-Base interactions energy: -1815.045 where: short stacking energy: -757.907 Base-Backbone interact. energy: -3.301 local terms energy: -739.084238 where: bonds (distance) C4'-P energy: -131.290 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -153.659 flat angles P-C4'-P energy: -98.316 tors. eta vs tors. theta energy: -224.458 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2521.112338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.112338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.428702 (E_RNA) where: Base-Base interactions energy: -1797.069 where: short stacking energy: -746.308 Base-Backbone interact. energy: -4.777 local terms energy: -721.582713 where: bonds (distance) C4'-P energy: -127.146 bonds (distance) P-C4' energy: -126.530 flat angles C4'-P-C4' energy: -147.715 flat angles P-C4'-P energy: -95.448 tors. eta vs tors. theta energy: -224.744 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2490.607936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.607936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.717694 (E_RNA) where: Base-Base interactions energy: -1773.205 where: short stacking energy: -743.858 Base-Backbone interact. energy: -2.297 local terms energy: -718.215025 where: bonds (distance) C4'-P energy: -137.653 bonds (distance) P-C4' energy: -130.757 flat angles C4'-P-C4' energy: -144.239 flat angles P-C4'-P energy: -100.160 tors. eta vs tors. theta energy: -205.406 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2408.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.611347 (E_RNA) where: Base-Base interactions energy: -1729.782 where: short stacking energy: -701.895 Base-Backbone interact. energy: 0.205 local terms energy: -683.033644 where: bonds (distance) C4'-P energy: -116.222 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -145.159 flat angles P-C4'-P energy: -101.342 tors. eta vs tors. theta energy: -197.974 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2394.826512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.514229 (E_RNA) where: Base-Base interactions energy: -1711.619 where: short stacking energy: -719.612 Base-Backbone interact. energy: -2.157 local terms energy: -684.737986 where: bonds (distance) C4'-P energy: -117.184 bonds (distance) P-C4' energy: -122.942 flat angles C4'-P-C4' energy: -146.172 flat angles P-C4'-P energy: -82.582 tors. eta vs tors. theta energy: -215.859 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2330.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.102107 (E_RNA) where: Base-Base interactions energy: -1654.349 where: short stacking energy: -687.711 Base-Backbone interact. energy: -1.750 local terms energy: -678.002580 where: bonds (distance) C4'-P energy: -103.374 bonds (distance) P-C4' energy: -121.021 flat angles C4'-P-C4' energy: -143.473 flat angles P-C4'-P energy: -106.185 tors. eta vs tors. theta energy: -203.949 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2290.093199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.093199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.821181 (E_RNA) where: Base-Base interactions energy: -1653.438 where: short stacking energy: -674.689 Base-Backbone interact. energy: -2.472 local terms energy: -637.911425 where: bonds (distance) C4'-P energy: -94.995 bonds (distance) P-C4' energy: -121.903 flat angles C4'-P-C4' energy: -136.138 flat angles P-C4'-P energy: -85.211 tors. eta vs tors. theta energy: -199.664 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2137.688765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.688765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.399310 (E_RNA) where: Base-Base interactions energy: -1566.960 where: short stacking energy: -622.786 Base-Backbone interact. energy: -3.242 local terms energy: -570.198124 where: bonds (distance) C4'-P energy: -90.780 bonds (distance) P-C4' energy: -100.217 flat angles C4'-P-C4' energy: -116.111 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -177.060 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2125.230616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.733815 (E_RNA) where: Base-Base interactions energy: -1553.714 where: short stacking energy: -596.068 Base-Backbone interact. energy: -0.636 local terms energy: -575.383293 where: bonds (distance) C4'-P energy: -100.459 bonds (distance) P-C4' energy: -83.491 flat angles C4'-P-C4' energy: -139.571 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -183.720 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -2029.038148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.038148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.741136 (E_RNA) where: Base-Base interactions energy: -1481.900 where: short stacking energy: -622.041 Base-Backbone interact. energy: 1.377 local terms energy: -557.217564 where: bonds (distance) C4'-P energy: -94.813 bonds (distance) P-C4' energy: -78.305 flat angles C4'-P-C4' energy: -115.935 flat angles P-C4'-P energy: -83.495 tors. eta vs tors. theta energy: -184.669 Dist. restrs. and SS energy: 8.703 (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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2532.631641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.631641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.422723 (E_RNA) where: Base-Base interactions energy: -1826.970 where: short stacking energy: -761.522 Base-Backbone interact. energy: -2.125 local terms energy: -706.327593 where: bonds (distance) C4'-P energy: -119.136 bonds (distance) P-C4' energy: -122.121 flat angles C4'-P-C4' energy: -141.271 flat angles P-C4'-P energy: -102.654 tors. eta vs tors. theta energy: -221.146 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2531.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.756162 (E_RNA) where: Base-Base interactions energy: -1807.675 where: short stacking energy: -746.092 Base-Backbone interact. energy: -3.955 local terms energy: -722.125486 where: bonds (distance) C4'-P energy: -131.124 bonds (distance) P-C4' energy: -126.170 flat angles C4'-P-C4' energy: -147.088 flat angles P-C4'-P energy: -103.782 tors. eta vs tors. theta energy: -213.962 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2472.175384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.175384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.536637 (E_RNA) where: Base-Base interactions energy: -1761.266 where: short stacking energy: -712.397 Base-Backbone interact. energy: -0.947 local terms energy: -712.323513 where: bonds (distance) C4'-P energy: -121.342 bonds (distance) P-C4' energy: -145.876 flat angles C4'-P-C4' energy: -144.596 flat angles P-C4'-P energy: -83.062 tors. eta vs tors. theta energy: -217.448 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2426.275923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.275923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.466809 (E_RNA) where: Base-Base interactions energy: -1742.406 where: short stacking energy: -722.228 Base-Backbone interact. energy: -4.213 local terms energy: -687.847404 where: bonds (distance) C4'-P energy: -105.244 bonds (distance) P-C4' energy: -126.860 flat angles C4'-P-C4' energy: -146.536 flat angles P-C4'-P energy: -91.497 tors. eta vs tors. theta energy: -217.711 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2363.273086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.273086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.449582 (E_RNA) where: Base-Base interactions energy: -1674.769 where: short stacking energy: -705.799 Base-Backbone interact. energy: -2.732 local terms energy: -690.948989 where: bonds (distance) C4'-P energy: -129.149 bonds (distance) P-C4' energy: -115.138 flat angles C4'-P-C4' energy: -128.509 flat angles P-C4'-P energy: -97.249 tors. eta vs tors. theta energy: -220.903 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2330.958941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.958941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.013957 (E_RNA) where: Base-Base interactions energy: -1671.516 where: short stacking energy: -695.275 Base-Backbone interact. energy: -5.302 local terms energy: -657.196012 where: bonds (distance) C4'-P energy: -105.391 bonds (distance) P-C4' energy: -130.221 flat angles C4'-P-C4' energy: -127.659 flat angles P-C4'-P energy: -95.055 tors. eta vs tors. theta energy: -198.871 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2245.006783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.691178 (E_RNA) where: Base-Base interactions energy: -1622.408 where: short stacking energy: -645.884 Base-Backbone interact. energy: -2.917 local terms energy: -627.366033 where: bonds (distance) C4'-P energy: -113.611 bonds (distance) P-C4' energy: -103.280 flat angles C4'-P-C4' energy: -139.489 flat angles P-C4'-P energy: -85.945 tors. eta vs tors. theta energy: -185.042 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2202.946967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.946967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.438835 (E_RNA) where: Base-Base interactions energy: -1588.688 where: short stacking energy: -645.906 Base-Backbone interact. energy: -0.662 local terms energy: -621.088721 where: bonds (distance) C4'-P energy: -110.551 bonds (distance) P-C4' energy: -100.162 flat angles C4'-P-C4' energy: -127.496 flat angles P-C4'-P energy: -97.436 tors. eta vs tors. theta energy: -185.445 Dist. restrs. and SS energy: 7.492 (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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2076.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.510658 (E_RNA) where: Base-Base interactions energy: -1482.944 where: short stacking energy: -598.505 Base-Backbone interact. energy: -3.000 local terms energy: -596.566524 where: bonds (distance) C4'-P energy: -106.331 bonds (distance) P-C4' energy: -111.028 flat angles C4'-P-C4' energy: -128.366 flat angles P-C4'-P energy: -78.064 tors. eta vs tors. theta energy: -172.779 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -2043.261408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.261408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.456068 (E_RNA) where: Base-Base interactions energy: -1480.152 where: short stacking energy: -616.339 Base-Backbone interact. energy: -1.654 local terms energy: -569.650439 where: bonds (distance) C4'-P energy: -96.475 bonds (distance) P-C4' energy: -91.374 flat angles C4'-P-C4' energy: -131.105 flat angles P-C4'-P energy: -77.536 tors. eta vs tors. theta energy: -173.161 Dist. restrs. and SS energy: 8.195 (S_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: 326 Temperature: 0.900000 Total energy: -2579.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.546834 (E_RNA) where: Base-Base interactions energy: -1819.034 where: short stacking energy: -760.890 Base-Backbone interact. energy: -3.387 local terms energy: -759.125900 where: bonds (distance) C4'-P energy: -136.429 bonds (distance) P-C4' energy: -125.834 flat angles C4'-P-C4' energy: -159.186 flat angles P-C4'-P energy: -108.124 tors. eta vs tors. theta energy: -229.553 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2508.497582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.019815 (E_RNA) where: Base-Base interactions energy: -1801.291 where: short stacking energy: -740.877 Base-Backbone interact. energy: 1.168 local terms energy: -709.896840 where: bonds (distance) C4'-P energy: -126.365 bonds (distance) P-C4' energy: -122.217 flat angles C4'-P-C4' energy: -157.142 flat angles P-C4'-P energy: -95.092 tors. eta vs tors. theta energy: -209.081 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2465.377874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.377874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.628808 (E_RNA) where: Base-Base interactions energy: -1783.443 where: short stacking energy: -764.184 Base-Backbone interact. energy: 5.973 local terms energy: -692.159397 where: bonds (distance) C4'-P energy: -110.962 bonds (distance) P-C4' energy: -114.067 flat angles C4'-P-C4' energy: -148.913 flat angles P-C4'-P energy: -100.949 tors. eta vs tors. theta energy: -217.268 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2439.022951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.022951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.457893 (E_RNA) where: Base-Base interactions energy: -1769.863 where: short stacking energy: -734.714 Base-Backbone interact. energy: -1.854 local terms energy: -672.741319 where: bonds (distance) C4'-P energy: -118.515 bonds (distance) P-C4' energy: -108.151 flat angles C4'-P-C4' energy: -142.579 flat angles P-C4'-P energy: -97.688 tors. eta vs tors. theta energy: -205.808 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2376.492208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.492208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.947188 (E_RNA) where: Base-Base interactions energy: -1699.813 where: short stacking energy: -714.055 Base-Backbone interact. energy: -2.432 local terms energy: -679.702426 where: bonds (distance) C4'-P energy: -117.687 bonds (distance) P-C4' energy: -111.224 flat angles C4'-P-C4' energy: -137.030 flat angles P-C4'-P energy: -99.061 tors. eta vs tors. theta energy: -214.700 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2293.759386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.759386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.238815 (E_RNA) where: Base-Base interactions energy: -1642.183 where: short stacking energy: -697.380 Base-Backbone interact. energy: -1.167 local terms energy: -655.889599 where: bonds (distance) C4'-P energy: -81.522 bonds (distance) P-C4' energy: -112.921 flat angles C4'-P-C4' energy: -149.090 flat angles P-C4'-P energy: -100.325 tors. eta vs tors. theta energy: -212.032 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2229.829696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.829696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.622800 (E_RNA) where: Base-Base interactions energy: -1631.786 where: short stacking energy: -661.925 Base-Backbone interact. energy: -4.197 local terms energy: -597.640243 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -90.325 flat angles C4'-P-C4' energy: -138.391 flat angles P-C4'-P energy: -66.636 tors. eta vs tors. theta energy: -195.189 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2188.176655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.176655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.913116 (E_RNA) where: Base-Base interactions energy: -1570.090 where: short stacking energy: -648.680 Base-Backbone interact. energy: -2.977 local terms energy: -620.845683 where: bonds (distance) C4'-P energy: -122.020 bonds (distance) P-C4' energy: -113.557 flat angles C4'-P-C4' energy: -123.271 flat angles P-C4'-P energy: -73.341 tors. eta vs tors. theta energy: -188.656 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2077.981938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.981938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.158967 (E_RNA) where: Base-Base interactions energy: -1508.677 where: short stacking energy: -623.678 Base-Backbone interact. energy: -3.919 local terms energy: -572.562696 where: bonds (distance) C4'-P energy: -89.070 bonds (distance) P-C4' energy: -111.376 flat angles C4'-P-C4' energy: -123.047 flat angles P-C4'-P energy: -76.813 tors. eta vs tors. theta energy: -172.256 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -2015.989028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.989028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.745989 (E_RNA) where: Base-Base interactions energy: -1486.827 where: short stacking energy: -566.871 Base-Backbone interact. energy: -4.101 local terms energy: -530.817996 where: bonds (distance) C4'-P energy: -96.837 bonds (distance) P-C4' energy: -83.331 flat angles C4'-P-C4' energy: -111.049 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -168.257 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2610.973481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.973481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.219042 (E_RNA) where: Base-Base interactions energy: -1867.125 where: short stacking energy: -757.834 Base-Backbone interact. energy: -3.924 local terms energy: -742.169885 where: bonds (distance) C4'-P energy: -126.004 bonds (distance) P-C4' energy: -134.101 flat angles C4'-P-C4' energy: -152.922 flat angles P-C4'-P energy: -112.011 tors. eta vs tors. theta energy: -217.131 Dist. restrs. and SS energy: 2.246 (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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2524.354020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.354020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.806711 (E_RNA) where: Base-Base interactions energy: -1817.184 where: short stacking energy: -745.676 Base-Backbone interact. energy: -3.296 local terms energy: -706.327289 where: bonds (distance) C4'-P energy: -120.496 bonds (distance) P-C4' energy: -125.067 flat angles C4'-P-C4' energy: -143.732 flat angles P-C4'-P energy: -99.087 tors. eta vs tors. theta energy: -217.946 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2473.882441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.882441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.862979 (E_RNA) where: Base-Base interactions energy: -1763.046 where: short stacking energy: -749.566 Base-Backbone interact. energy: -1.644 local terms energy: -712.173028 where: bonds (distance) C4'-P energy: -112.097 bonds (distance) P-C4' energy: -132.765 flat angles C4'-P-C4' energy: -150.506 flat angles P-C4'-P energy: -103.930 tors. eta vs tors. theta energy: -212.875 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. 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: -2425.665471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.665471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.011092 (E_RNA) where: Base-Base interactions energy: -1713.668 where: short stacking energy: -718.389 Base-Backbone interact. energy: -0.529 local terms energy: -715.813905 where: bonds (distance) C4'-P energy: -111.268 bonds (distance) P-C4' energy: -132.417 flat angles C4'-P-C4' energy: -149.909 flat angles P-C4'-P energy: -103.553 tors. eta vs tors. theta energy: -218.668 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2379.939706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.939706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.961461 (E_RNA) where: Base-Base interactions energy: -1733.724 where: short stacking energy: -729.488 Base-Backbone interact. energy: -2.169 local terms energy: -647.068399 where: bonds (distance) C4'-P energy: -105.003 bonds (distance) P-C4' energy: -111.240 flat angles C4'-P-C4' energy: -129.993 flat angles P-C4'-P energy: -86.671 tors. eta vs tors. theta energy: -214.162 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2346.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.220320 (E_RNA) where: Base-Base interactions energy: -1705.309 where: short stacking energy: -712.798 Base-Backbone interact. energy: 1.116 local terms energy: -646.027357 where: bonds (distance) C4'-P energy: -97.409 bonds (distance) P-C4' energy: -113.307 flat angles C4'-P-C4' energy: -137.229 flat angles P-C4'-P energy: -91.456 tors. eta vs tors. theta energy: -206.626 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2240.566252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.453407 (E_RNA) where: Base-Base interactions energy: -1615.016 where: short stacking energy: -673.326 Base-Backbone interact. energy: -3.108 local terms energy: -627.329534 where: bonds (distance) C4'-P energy: -94.985 bonds (distance) P-C4' energy: -108.938 flat angles C4'-P-C4' energy: -140.038 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -193.888 Dist. restrs. and SS energy: 4.887 (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: 327 Temperature: 1.250000 Total energy: -2203.401981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.401981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.568853 (E_RNA) where: Base-Base interactions energy: -1621.039 where: short stacking energy: -650.436 Base-Backbone interact. energy: 2.788 local terms energy: -588.317329 where: bonds (distance) C4'-P energy: -101.629 bonds (distance) P-C4' energy: -102.628 flat angles C4'-P-C4' energy: -129.268 flat angles P-C4'-P energy: -75.354 tors. eta vs tors. theta energy: -179.439 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2090.575390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.575390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.373509 (E_RNA) where: Base-Base interactions energy: -1498.517 where: short stacking energy: -642.425 Base-Backbone interact. energy: -0.759 local terms energy: -597.097448 where: bonds (distance) C4'-P energy: -103.928 bonds (distance) P-C4' energy: -100.696 flat angles C4'-P-C4' energy: -120.133 flat angles P-C4'-P energy: -83.845 tors. eta vs tors. theta energy: -188.496 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -2020.363921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.363921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.856305 (E_RNA) where: Base-Base interactions energy: -1449.132 where: short stacking energy: -617.157 Base-Backbone interact. energy: -3.650 local terms energy: -576.073478 where: bonds (distance) C4'-P energy: -110.699 bonds (distance) P-C4' energy: -97.753 flat angles C4'-P-C4' energy: -114.644 flat angles P-C4'-P energy: -69.326 tors. eta vs tors. theta energy: -183.652 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2617.419054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.419054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.029241 (E_RNA) where: Base-Base interactions energy: -1880.495 where: short stacking energy: -772.348 Base-Backbone interact. energy: -3.558 local terms energy: -734.976317 where: bonds (distance) C4'-P energy: -128.571 bonds (distance) P-C4' energy: -133.858 flat angles C4'-P-C4' energy: -156.544 flat angles P-C4'-P energy: -100.766 tors. eta vs tors. theta energy: -215.238 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2503.536946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.536946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.620308 (E_RNA) where: Base-Base interactions energy: -1786.407 where: short stacking energy: -738.253 Base-Backbone interact. energy: -0.624 local terms energy: -719.589505 where: bonds (distance) C4'-P energy: -134.013 bonds (distance) P-C4' energy: -125.876 flat angles C4'-P-C4' energy: -147.682 flat angles P-C4'-P energy: -94.869 tors. eta vs tors. theta energy: -217.150 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2463.795900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.795900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.964487 (E_RNA) where: Base-Base interactions energy: -1773.206 where: short stacking energy: -735.668 Base-Backbone interact. energy: -3.068 local terms energy: -689.690062 where: bonds (distance) C4'-P energy: -95.777 bonds (distance) P-C4' energy: -117.083 flat angles C4'-P-C4' energy: -146.595 flat angles P-C4'-P energy: -112.259 tors. eta vs tors. theta energy: -217.976 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2398.009269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.009269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.469280 (E_RNA) where: Base-Base interactions energy: -1731.573 where: short stacking energy: -709.874 Base-Backbone interact. energy: -2.428 local terms energy: -666.468583 where: bonds (distance) C4'-P energy: -114.748 bonds (distance) P-C4' energy: -111.980 flat angles C4'-P-C4' energy: -147.784 flat angles P-C4'-P energy: -92.089 tors. eta vs tors. theta energy: -199.868 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2354.193161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.193161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.988938 (E_RNA) where: Base-Base interactions energy: -1684.834 where: short stacking energy: -681.002 Base-Backbone interact. energy: -1.072 local terms energy: -672.083785 where: bonds (distance) C4'-P energy: -110.227 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -145.517 flat angles P-C4'-P energy: -99.773 tors. eta vs tors. theta energy: -196.716 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2280.727261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.727261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.937689 (E_RNA) where: Base-Base interactions energy: -1631.805 where: short stacking energy: -682.647 Base-Backbone interact. energy: 6.003 local terms energy: -659.136038 where: bonds (distance) C4'-P energy: -115.049 bonds (distance) P-C4' energy: -123.674 flat angles C4'-P-C4' energy: -137.352 flat angles P-C4'-P energy: -76.974 tors. eta vs tors. theta energy: -206.087 Dist. restrs. and SS energy: 4.210 (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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2235.069650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.069650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.796528 (E_RNA) where: Base-Base interactions energy: -1610.979 where: short stacking energy: -659.534 Base-Backbone interact. energy: 1.700 local terms energy: -628.517304 where: bonds (distance) C4'-P energy: -98.781 bonds (distance) P-C4' energy: -119.788 flat angles C4'-P-C4' energy: -131.554 flat angles P-C4'-P energy: -94.854 tors. eta vs tors. theta energy: -183.540 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2190.401849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.401849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.937902 (E_RNA) where: Base-Base interactions energy: -1586.656 where: short stacking energy: -645.345 Base-Backbone interact. energy: 2.502 local terms energy: -612.784016 where: bonds (distance) C4'-P energy: -106.758 bonds (distance) P-C4' energy: -100.191 flat angles C4'-P-C4' energy: -135.891 flat angles P-C4'-P energy: -81.287 tors. eta vs tors. theta energy: -188.656 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2100.930459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.930459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.970429 (E_RNA) where: Base-Base interactions energy: -1526.044 where: short stacking energy: -634.192 Base-Backbone interact. energy: -4.598 local terms energy: -577.328454 where: bonds (distance) C4'-P energy: -92.677 bonds (distance) P-C4' energy: -110.077 flat angles C4'-P-C4' energy: -107.950 flat angles P-C4'-P energy: -74.699 tors. eta vs tors. theta energy: -191.926 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -2034.603155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.603155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.529671 (E_RNA) where: Base-Base interactions energy: -1462.833 where: short stacking energy: -586.447 Base-Backbone interact. energy: -3.664 local terms energy: -572.032526 where: bonds (distance) C4'-P energy: -114.719 bonds (distance) P-C4' energy: -102.335 flat angles C4'-P-C4' energy: -110.108 flat angles P-C4'-P energy: -76.999 tors. eta vs tors. theta energy: -167.872 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2609.322546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.322546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.953548 (E_RNA) where: Base-Base interactions energy: -1867.545 where: short stacking energy: -755.446 Base-Backbone interact. energy: -1.817 local terms energy: -741.591464 where: bonds (distance) C4'-P energy: -120.425 bonds (distance) P-C4' energy: -142.046 flat angles C4'-P-C4' energy: -154.367 flat angles P-C4'-P energy: -103.950 tors. eta vs tors. theta energy: -220.804 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2523.487848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.487848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.568196 (E_RNA) where: Base-Base interactions energy: -1803.223 where: short stacking energy: -735.462 Base-Backbone interact. energy: -2.381 local terms energy: -721.964282 where: bonds (distance) C4'-P energy: -134.360 bonds (distance) P-C4' energy: -121.661 flat angles C4'-P-C4' energy: -153.013 flat angles P-C4'-P energy: -99.208 tors. eta vs tors. theta energy: -213.722 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2486.359102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.359102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.803845 (E_RNA) where: Base-Base interactions energy: -1807.765 where: short stacking energy: -756.068 Base-Backbone interact. energy: 2.267 local terms energy: -683.306455 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -106.423 flat angles C4'-P-C4' energy: -152.192 flat angles P-C4'-P energy: -95.687 tors. eta vs tors. theta energy: -212.836 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2422.139162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.139162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.150525 (E_RNA) where: Base-Base interactions energy: -1746.633 where: short stacking energy: -713.810 Base-Backbone interact. energy: -1.761 local terms energy: -675.756486 where: bonds (distance) C4'-P energy: -108.263 bonds (distance) P-C4' energy: -117.378 flat angles C4'-P-C4' energy: -150.783 flat angles P-C4'-P energy: -101.252 tors. eta vs tors. theta energy: -198.080 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2352.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.159242 (E_RNA) where: Base-Base interactions energy: -1683.496 where: short stacking energy: -696.436 Base-Backbone interact. energy: -2.829 local terms energy: -669.834841 where: bonds (distance) C4'-P energy: -115.048 bonds (distance) P-C4' energy: -119.107 flat angles C4'-P-C4' energy: -139.563 flat angles P-C4'-P energy: -98.381 tors. eta vs tors. theta energy: -197.736 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2307.052204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.052204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.384094 (E_RNA) where: Base-Base interactions energy: -1661.844 where: short stacking energy: -672.157 Base-Backbone interact. energy: -2.763 local terms energy: -644.776890 where: bonds (distance) C4'-P energy: -109.431 bonds (distance) P-C4' energy: -123.351 flat angles C4'-P-C4' energy: -131.855 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -195.489 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2231.506190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.506190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.976188 (E_RNA) where: Base-Base interactions energy: -1609.655 where: short stacking energy: -654.628 Base-Backbone interact. energy: 0.402 local terms energy: -626.723060 where: bonds (distance) C4'-P energy: -114.163 bonds (distance) P-C4' energy: -106.737 flat angles C4'-P-C4' energy: -128.809 flat angles P-C4'-P energy: -85.739 tors. eta vs tors. theta energy: -191.275 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2198.265260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.265260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.718044 (E_RNA) where: Base-Base interactions energy: -1588.151 where: short stacking energy: -650.868 Base-Backbone interact. energy: -1.969 local terms energy: -614.597803 where: bonds (distance) C4'-P energy: -100.302 bonds (distance) P-C4' energy: -114.537 flat angles C4'-P-C4' energy: -122.280 flat angles P-C4'-P energy: -87.926 tors. eta vs tors. theta energy: -189.553 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2103.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.834041 (E_RNA) where: Base-Base interactions energy: -1516.239 where: short stacking energy: -624.577 Base-Backbone interact. energy: -0.268 local terms energy: -591.326923 where: bonds (distance) C4'-P energy: -109.563 bonds (distance) P-C4' energy: -94.508 flat angles C4'-P-C4' energy: -122.386 flat angles P-C4'-P energy: -86.060 tors. eta vs tors. theta energy: -178.809 Dist. restrs. and SS energy: 4.736 (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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -2108.436253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.436253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.425192 (E_RNA) where: Base-Base interactions energy: -1525.333 where: short stacking energy: -614.654 Base-Backbone interact. energy: 0.632 local terms energy: -588.724589 where: bonds (distance) C4'-P energy: -83.126 bonds (distance) P-C4' energy: -105.467 flat angles C4'-P-C4' energy: -131.888 flat angles P-C4'-P energy: -76.101 tors. eta vs tors. theta energy: -192.142 Dist. restrs. and SS energy: 4.989 (S_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: 330 Temperature: 0.900000 Total energy: -2613.038121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.038121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.309675 (E_RNA) where: Base-Base interactions energy: -1871.513 where: short stacking energy: -767.455 Base-Backbone interact. energy: -3.247 local terms energy: -739.549981 where: bonds (distance) C4'-P energy: -145.021 bonds (distance) P-C4' energy: -127.832 flat angles C4'-P-C4' energy: -150.208 flat angles P-C4'-P energy: -97.801 tors. eta vs tors. theta energy: -218.688 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2535.432167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.432167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.212818 (E_RNA) where: Base-Base interactions energy: -1815.398 where: short stacking energy: -745.733 Base-Backbone interact. energy: -2.258 local terms energy: -720.556982 where: bonds (distance) C4'-P energy: -130.865 bonds (distance) P-C4' energy: -130.191 flat angles C4'-P-C4' energy: -144.944 flat angles P-C4'-P energy: -93.537 tors. eta vs tors. theta energy: -221.020 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2478.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.783017 (E_RNA) where: Base-Base interactions energy: -1767.176 where: short stacking energy: -743.488 Base-Backbone interact. energy: -1.134 local terms energy: -711.472627 where: bonds (distance) C4'-P energy: -129.612 bonds (distance) P-C4' energy: -130.309 flat angles C4'-P-C4' energy: -149.499 flat angles P-C4'-P energy: -91.485 tors. eta vs tors. theta energy: -210.567 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2438.689401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.689401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.798632 (E_RNA) where: Base-Base interactions energy: -1765.012 where: short stacking energy: -724.895 Base-Backbone interact. energy: 0.047 local terms energy: -675.833420 where: bonds (distance) C4'-P energy: -97.337 bonds (distance) P-C4' energy: -119.386 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -96.805 tors. eta vs tors. theta energy: -211.796 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2371.917466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.917466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.692376 (E_RNA) where: Base-Base interactions energy: -1702.465 where: short stacking energy: -706.105 Base-Backbone interact. energy: -4.542 local terms energy: -666.685193 where: bonds (distance) C4'-P energy: -123.077 bonds (distance) P-C4' energy: -115.386 flat angles C4'-P-C4' energy: -137.918 flat angles P-C4'-P energy: -82.389 tors. eta vs tors. theta energy: -207.915 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2326.096343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.096343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.939474 (E_RNA) where: Base-Base interactions energy: -1675.059 where: short stacking energy: -669.322 Base-Backbone interact. energy: -2.737 local terms energy: -653.143447 where: bonds (distance) C4'-P energy: -102.947 bonds (distance) P-C4' energy: -126.727 flat angles C4'-P-C4' energy: -142.384 flat angles P-C4'-P energy: -85.096 tors. eta vs tors. theta energy: -195.990 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2235.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.824800 (E_RNA) where: Base-Base interactions energy: -1613.542 where: short stacking energy: -680.207 Base-Backbone interact. energy: -2.041 local terms energy: -627.241670 where: bonds (distance) C4'-P energy: -110.680 bonds (distance) P-C4' energy: -118.028 flat angles C4'-P-C4' energy: -110.842 flat angles P-C4'-P energy: -88.961 tors. eta vs tors. theta energy: -198.731 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2178.764017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.764017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.282354 (E_RNA) where: Base-Base interactions energy: -1554.060 where: short stacking energy: -640.274 Base-Backbone interact. energy: -1.111 local terms energy: -629.111233 where: bonds (distance) C4'-P energy: -100.506 bonds (distance) P-C4' energy: -116.969 flat angles C4'-P-C4' energy: -132.404 flat angles P-C4'-P energy: -90.747 tors. eta vs tors. theta energy: -188.485 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2085.119153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.119153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.687192 (E_RNA) where: Base-Base interactions energy: -1536.891 where: short stacking energy: -635.948 Base-Backbone interact. energy: -2.011 local terms energy: -550.785586 where: bonds (distance) C4'-P energy: -99.708 bonds (distance) P-C4' energy: -97.343 flat angles C4'-P-C4' energy: -103.526 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -182.491 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2044.076124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.076124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.721128 (E_RNA) where: Base-Base interactions energy: -1498.795 where: short stacking energy: -627.658 Base-Backbone interact. energy: -1.714 local terms energy: -547.212000 where: bonds (distance) C4'-P energy: -95.970 bonds (distance) P-C4' energy: -88.974 flat angles C4'-P-C4' energy: -113.118 flat angles P-C4'-P energy: -68.355 tors. eta vs tors. theta energy: -180.795 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2605.916868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.916868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.912433 (E_RNA) where: Base-Base interactions energy: -1860.758 where: short stacking energy: -774.634 Base-Backbone interact. energy: -5.322 local terms energy: -741.833094 where: bonds (distance) C4'-P energy: -132.635 bonds (distance) P-C4' energy: -127.998 flat angles C4'-P-C4' energy: -159.856 flat angles P-C4'-P energy: -95.556 tors. eta vs tors. theta energy: -225.788 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2514.746900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.746900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.052580 (E_RNA) where: Base-Base interactions energy: -1804.627 where: short stacking energy: -743.032 Base-Backbone interact. energy: -0.429 local terms energy: -711.995888 where: bonds (distance) C4'-P energy: -110.453 bonds (distance) P-C4' energy: -130.200 flat angles C4'-P-C4' energy: -147.646 flat angles P-C4'-P energy: -105.316 tors. eta vs tors. theta energy: -218.380 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2452.525276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.525276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.105415 (E_RNA) where: Base-Base interactions energy: -1735.124 where: short stacking energy: -702.273 Base-Backbone interact. energy: -2.460 local terms energy: -718.520877 where: bonds (distance) C4'-P energy: -130.015 bonds (distance) P-C4' energy: -120.685 flat angles C4'-P-C4' energy: -158.943 flat angles P-C4'-P energy: -104.256 tors. eta vs tors. theta energy: -204.622 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. 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: -2426.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.616142 (E_RNA) where: Base-Base interactions energy: -1740.056 where: short stacking energy: -726.698 Base-Backbone interact. energy: 0.396 local terms energy: -687.956078 where: bonds (distance) C4'-P energy: -94.722 bonds (distance) P-C4' energy: -134.656 flat angles C4'-P-C4' energy: -143.527 flat angles P-C4'-P energy: -100.479 tors. eta vs tors. theta energy: -214.572 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2347.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.663992 (E_RNA) where: Base-Base interactions energy: -1711.943 where: short stacking energy: -687.628 Base-Backbone interact. energy: -2.716 local terms energy: -637.005170 where: bonds (distance) C4'-P energy: -97.766 bonds (distance) P-C4' energy: -116.318 flat angles C4'-P-C4' energy: -139.165 flat angles P-C4'-P energy: -75.412 tors. eta vs tors. theta energy: -208.343 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2288.276677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.276677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.377702 (E_RNA) where: Base-Base interactions energy: -1669.543 where: short stacking energy: -677.715 Base-Backbone interact. energy: -4.170 local terms energy: -618.664729 where: bonds (distance) C4'-P energy: -106.572 bonds (distance) P-C4' energy: -104.508 flat angles C4'-P-C4' energy: -125.407 flat angles P-C4'-P energy: -87.719 tors. eta vs tors. theta energy: -194.459 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2245.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.653494 (E_RNA) where: Base-Base interactions energy: -1604.308 where: short stacking energy: -662.755 Base-Backbone interact. energy: 0.147 local terms energy: -644.492450 where: bonds (distance) C4'-P energy: -90.913 bonds (distance) P-C4' energy: -122.036 flat angles C4'-P-C4' energy: -134.370 flat angles P-C4'-P energy: -98.941 tors. eta vs tors. theta energy: -198.232 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2195.620850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.620850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.985543 (E_RNA) where: Base-Base interactions energy: -1598.236 where: short stacking energy: -663.359 Base-Backbone interact. energy: 0.593 local terms energy: -604.342178 where: bonds (distance) C4'-P energy: -98.515 bonds (distance) P-C4' energy: -102.801 flat angles C4'-P-C4' energy: -127.685 flat angles P-C4'-P energy: -80.340 tors. eta vs tors. theta energy: -195.001 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2123.031089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.031089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.750449 (E_RNA) where: Base-Base interactions energy: -1568.349 where: short stacking energy: -626.607 Base-Backbone interact. energy: -2.346 local terms energy: -559.054973 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -97.860 flat angles C4'-P-C4' energy: -131.150 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -183.387 Dist. restrs. and SS energy: 6.719 (S_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: -2060.088528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.088528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.190694 (E_RNA) where: Base-Base interactions energy: -1508.339 where: short stacking energy: -602.162 Base-Backbone interact. energy: -0.061 local terms energy: -555.791118 where: bonds (distance) C4'-P energy: -91.653 bonds (distance) P-C4' energy: -95.296 flat angles C4'-P-C4' energy: -127.439 flat angles P-C4'-P energy: -75.782 tors. eta vs tors. theta energy: -165.622 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2610.726528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.726528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.115227 (E_RNA) where: Base-Base interactions energy: -1873.817 where: short stacking energy: -761.331 Base-Backbone interact. energy: -2.652 local terms energy: -736.645762 where: bonds (distance) C4'-P energy: -139.314 bonds (distance) P-C4' energy: -123.206 flat angles C4'-P-C4' energy: -152.653 flat angles P-C4'-P energy: -102.092 tors. eta vs tors. theta energy: -219.381 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2507.790760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.790760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.534335 (E_RNA) where: Base-Base interactions energy: -1773.601 where: short stacking energy: -743.961 Base-Backbone interact. energy: -1.947 local terms energy: -734.985941 where: bonds (distance) C4'-P energy: -134.345 bonds (distance) P-C4' energy: -130.448 flat angles C4'-P-C4' energy: -155.188 flat angles P-C4'-P energy: -102.652 tors. eta vs tors. theta energy: -212.353 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2457.143628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.143628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.854708 (E_RNA) where: Base-Base interactions energy: -1789.366 where: short stacking energy: -741.683 Base-Backbone interact. energy: -0.322 local terms energy: -672.166137 where: bonds (distance) C4'-P energy: -112.445 bonds (distance) P-C4' energy: -117.836 flat angles C4'-P-C4' energy: -142.713 flat angles P-C4'-P energy: -89.338 tors. eta vs tors. theta energy: -209.834 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2441.253953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.124591 (E_RNA) where: Base-Base interactions energy: -1763.283 where: short stacking energy: -726.401 Base-Backbone interact. energy: -0.926 local terms energy: -679.915843 where: bonds (distance) C4'-P energy: -121.118 bonds (distance) P-C4' energy: -114.630 flat angles C4'-P-C4' energy: -142.975 flat angles P-C4'-P energy: -95.353 tors. eta vs tors. theta energy: -205.839 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2317.133038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.133038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.011695 (E_RNA) where: Base-Base interactions energy: -1683.788 where: short stacking energy: -697.135 Base-Backbone interact. energy: -0.365 local terms energy: -638.858438 where: bonds (distance) C4'-P energy: -106.845 bonds (distance) P-C4' energy: -118.326 flat angles C4'-P-C4' energy: -136.384 flat angles P-C4'-P energy: -81.787 tors. eta vs tors. theta energy: -195.516 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2273.816802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.816802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.454804 (E_RNA) where: Base-Base interactions energy: -1616.755 where: short stacking energy: -671.573 Base-Backbone interact. energy: -0.225 local terms energy: -662.474881 where: bonds (distance) C4'-P energy: -106.512 bonds (distance) P-C4' energy: -130.593 flat angles C4'-P-C4' energy: -126.030 flat angles P-C4'-P energy: -103.799 tors. eta vs tors. theta energy: -195.541 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2241.859095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.859095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.896478 (E_RNA) where: Base-Base interactions energy: -1623.094 where: short stacking energy: -652.678 Base-Backbone interact. energy: 1.283 local terms energy: -623.085251 where: bonds (distance) C4'-P energy: -110.582 bonds (distance) P-C4' energy: -114.744 flat angles C4'-P-C4' energy: -133.232 flat angles P-C4'-P energy: -69.697 tors. eta vs tors. theta energy: -194.830 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2152.565823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.565823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.565571 (E_RNA) where: Base-Base interactions energy: -1556.357 where: short stacking energy: -633.623 Base-Backbone interact. energy: -1.485 local terms energy: -599.723422 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -100.627 flat angles C4'-P-C4' energy: -130.789 flat angles P-C4'-P energy: -83.125 tors. eta vs tors. theta energy: -171.507 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2133.522250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.522250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.757833 (E_RNA) where: Base-Base interactions energy: -1558.607 where: short stacking energy: -648.559 Base-Backbone interact. energy: 0.847 local terms energy: -582.997843 where: bonds (distance) C4'-P energy: -97.082 bonds (distance) P-C4' energy: -111.733 flat angles C4'-P-C4' energy: -128.372 flat angles P-C4'-P energy: -66.647 tors. eta vs tors. theta energy: -179.163 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -2058.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.880208 (E_RNA) where: Base-Base interactions energy: -1502.053 where: short stacking energy: -629.513 Base-Backbone interact. energy: -2.121 local terms energy: -562.705818 where: bonds (distance) C4'-P energy: -103.597 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -74.690 tors. eta vs tors. theta energy: -181.123 Dist. restrs. and SS energy: 8.262 (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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2595.983339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.983339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.693504 (E_RNA) where: Base-Base interactions energy: -1865.607 where: short stacking energy: -772.014 Base-Backbone interact. energy: -2.829 local terms energy: -729.256754 where: bonds (distance) C4'-P energy: -134.239 bonds (distance) P-C4' energy: -124.165 flat angles C4'-P-C4' energy: -153.739 flat angles P-C4'-P energy: -96.191 tors. eta vs tors. theta energy: -220.923 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2519.994872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.994872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.639606 (E_RNA) where: Base-Base interactions energy: -1800.817 where: short stacking energy: -748.055 Base-Backbone interact. energy: -3.869 local terms energy: -716.953349 where: bonds (distance) C4'-P energy: -123.713 bonds (distance) P-C4' energy: -127.033 flat angles C4'-P-C4' energy: -152.284 flat angles P-C4'-P energy: -96.886 tors. eta vs tors. theta energy: -217.038 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2463.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.158808 (E_RNA) where: Base-Base interactions energy: -1769.948 where: short stacking energy: -732.795 Base-Backbone interact. energy: -3.915 local terms energy: -696.294867 where: bonds (distance) C4'-P energy: -120.625 bonds (distance) P-C4' energy: -127.894 flat angles C4'-P-C4' energy: -145.141 flat angles P-C4'-P energy: -91.998 tors. eta vs tors. theta energy: -210.638 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2429.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.652288 (E_RNA) where: Base-Base interactions energy: -1762.855 where: short stacking energy: -727.278 Base-Backbone interact. energy: 0.823 local terms energy: -671.619658 where: bonds (distance) C4'-P energy: -112.219 bonds (distance) P-C4' energy: -118.353 flat angles C4'-P-C4' energy: -143.456 flat angles P-C4'-P energy: -87.647 tors. eta vs tors. theta energy: -209.946 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2318.663835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.663835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.520888 (E_RNA) where: Base-Base interactions energy: -1683.341 where: short stacking energy: -679.542 Base-Backbone interact. energy: -0.265 local terms energy: -640.915629 where: bonds (distance) C4'-P energy: -105.617 bonds (distance) P-C4' energy: -111.975 flat angles C4'-P-C4' energy: -136.923 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -199.242 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2284.212867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.212867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.312807 (E_RNA) where: Base-Base interactions energy: -1630.185 where: short stacking energy: -668.822 Base-Backbone interact. energy: -0.235 local terms energy: -659.892613 where: bonds (distance) C4'-P energy: -100.940 bonds (distance) P-C4' energy: -127.290 flat angles C4'-P-C4' energy: -133.477 flat angles P-C4'-P energy: -95.472 tors. eta vs tors. theta energy: -202.715 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2271.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.361954 (E_RNA) where: Base-Base interactions energy: -1650.586 where: short stacking energy: -674.263 Base-Backbone interact. energy: 0.310 local terms energy: -625.085794 where: bonds (distance) C4'-P energy: -97.290 bonds (distance) P-C4' energy: -112.970 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -100.445 tors. eta vs tors. theta energy: -187.062 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2194.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.496717 (E_RNA) where: Base-Base interactions energy: -1569.765 where: short stacking energy: -631.718 Base-Backbone interact. energy: -1.585 local terms energy: -628.146869 where: bonds (distance) C4'-P energy: -110.344 bonds (distance) P-C4' energy: -107.312 flat angles C4'-P-C4' energy: -135.835 flat angles P-C4'-P energy: -84.771 tors. eta vs tors. theta energy: -189.885 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: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2130.046158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.046158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.876555 (E_RNA) where: Base-Base interactions energy: -1546.095 where: short stacking energy: -623.355 Base-Backbone interact. energy: -0.304 local terms energy: -589.477646 where: bonds (distance) C4'-P energy: -117.281 bonds (distance) P-C4' energy: -94.996 flat angles C4'-P-C4' energy: -121.352 flat angles P-C4'-P energy: -80.851 tors. eta vs tors. theta energy: -174.997 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -2065.851812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.851812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.846911 (E_RNA) where: Base-Base interactions energy: -1479.934 where: short stacking energy: -594.048 Base-Backbone interact. energy: -2.520 local terms energy: -592.393314 where: bonds (distance) C4'-P energy: -110.762 bonds (distance) P-C4' energy: -100.654 flat angles C4'-P-C4' energy: -124.479 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -173.322 Dist. restrs. and SS energy: 8.995 (S_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: 334 Temperature: 0.900000 Total energy: -2600.427910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.427910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.034152 (E_RNA) where: Base-Base interactions energy: -1849.976 where: short stacking energy: -766.879 Base-Backbone interact. energy: -2.987 local terms energy: -749.071331 where: bonds (distance) C4'-P energy: -145.178 bonds (distance) P-C4' energy: -140.381 flat angles C4'-P-C4' energy: -136.729 flat angles P-C4'-P energy: -109.874 tors. eta vs tors. theta energy: -216.910 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2545.603790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.603790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.219021 (E_RNA) where: Base-Base interactions energy: -1819.608 where: short stacking energy: -755.484 Base-Backbone interact. energy: -0.314 local terms energy: -728.297351 where: bonds (distance) C4'-P energy: -113.632 bonds (distance) P-C4' energy: -141.354 flat angles C4'-P-C4' energy: -156.543 flat angles P-C4'-P energy: -103.544 tors. eta vs tors. theta energy: -213.224 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: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2468.720755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.720755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.349308 (E_RNA) where: Base-Base interactions energy: -1741.534 where: short stacking energy: -705.512 Base-Backbone interact. energy: -3.270 local terms energy: -728.544921 where: bonds (distance) C4'-P energy: -130.676 bonds (distance) P-C4' energy: -134.638 flat angles C4'-P-C4' energy: -161.307 flat angles P-C4'-P energy: -103.733 tors. eta vs tors. theta energy: -198.190 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2424.520088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.520088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.860156 (E_RNA) where: Base-Base interactions energy: -1756.383 where: short stacking energy: -704.432 Base-Backbone interact. energy: -0.974 local terms energy: -670.503738 where: bonds (distance) C4'-P energy: -118.303 bonds (distance) P-C4' energy: -115.046 flat angles C4'-P-C4' energy: -137.860 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -209.977 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2287.444745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.444745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.268665 (E_RNA) where: Base-Base interactions energy: -1620.956 where: short stacking energy: -677.432 Base-Backbone interact. energy: -1.984 local terms energy: -670.328903 where: bonds (distance) C4'-P energy: -121.114 bonds (distance) P-C4' energy: -121.378 flat angles C4'-P-C4' energy: -145.792 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -201.195 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2266.996401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.996401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.631747 (E_RNA) where: Base-Base interactions energy: -1627.479 where: short stacking energy: -675.473 Base-Backbone interact. energy: -3.433 local terms energy: -639.719845 where: bonds (distance) C4'-P energy: -109.286 bonds (distance) P-C4' energy: -111.964 flat angles C4'-P-C4' energy: -140.110 flat angles P-C4'-P energy: -82.592 tors. eta vs tors. theta energy: -195.768 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2265.884178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.884178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.618170 (E_RNA) where: Base-Base interactions energy: -1656.648 where: short stacking energy: -690.426 Base-Backbone interact. energy: -3.142 local terms energy: -609.827678 where: bonds (distance) C4'-P energy: -99.775 bonds (distance) P-C4' energy: -103.811 flat angles C4'-P-C4' energy: -129.447 flat angles P-C4'-P energy: -85.318 tors. eta vs tors. theta energy: -191.477 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2184.964202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.964202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.309057 (E_RNA) where: Base-Base interactions energy: -1581.187 where: short stacking energy: -639.455 Base-Backbone interact. energy: -2.195 local terms energy: -604.927468 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -86.508 flat angles C4'-P-C4' energy: -137.813 flat angles P-C4'-P energy: -93.631 tors. eta vs tors. theta energy: -175.808 Dist. restrs. and SS energy: 3.345 (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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2091.435782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.435782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.481411 (E_RNA) where: Base-Base interactions energy: -1503.163 where: short stacking energy: -611.201 Base-Backbone interact. energy: -1.395 local terms energy: -597.923893 where: bonds (distance) C4'-P energy: -97.816 bonds (distance) P-C4' energy: -114.285 flat angles C4'-P-C4' energy: -122.231 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -188.043 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -2078.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.118057 (E_RNA) where: Base-Base interactions energy: -1538.088 where: short stacking energy: -612.430 Base-Backbone interact. energy: -2.210 local terms energy: -543.820578 where: bonds (distance) C4'-P energy: -88.431 bonds (distance) P-C4' energy: -81.692 flat angles C4'-P-C4' energy: -118.938 flat angles P-C4'-P energy: -85.506 tors. eta vs tors. theta energy: -169.253 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2593.636449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.636449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.189524 (E_RNA) where: Base-Base interactions energy: -1870.377 where: short stacking energy: -773.691 Base-Backbone interact. energy: -1.840 local terms energy: -722.972968 where: bonds (distance) C4'-P energy: -117.678 bonds (distance) P-C4' energy: -124.081 flat angles C4'-P-C4' energy: -149.435 flat angles P-C4'-P energy: -117.061 tors. eta vs tors. theta energy: -214.719 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2479.336060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.336060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.849352 (E_RNA) where: Base-Base interactions energy: -1782.595 where: short stacking energy: -738.580 Base-Backbone interact. energy: -1.737 local terms energy: -698.516917 where: bonds (distance) C4'-P energy: -132.292 bonds (distance) P-C4' energy: -116.646 flat angles C4'-P-C4' energy: -153.244 flat angles P-C4'-P energy: -91.698 tors. eta vs tors. theta energy: -204.637 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2484.029123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.029123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.225754 (E_RNA) where: Base-Base interactions energy: -1780.215 where: short stacking energy: -741.297 Base-Backbone interact. energy: 0.281 local terms energy: -708.292051 where: bonds (distance) C4'-P energy: -138.374 bonds (distance) P-C4' energy: -111.050 flat angles C4'-P-C4' energy: -154.664 flat angles P-C4'-P energy: -92.677 tors. eta vs tors. theta energy: -211.528 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2423.043430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.043430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.126300 (E_RNA) where: Base-Base interactions energy: -1735.219 where: short stacking energy: -721.355 Base-Backbone interact. energy: -0.308 local terms energy: -689.599339 where: bonds (distance) C4'-P energy: -122.612 bonds (distance) P-C4' energy: -122.980 flat angles C4'-P-C4' energy: -146.110 flat angles P-C4'-P energy: -91.281 tors. eta vs tors. theta energy: -206.616 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2313.021645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.021645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.874223 (E_RNA) where: Base-Base interactions energy: -1638.840 where: short stacking energy: -663.088 Base-Backbone interact. energy: -2.147 local terms energy: -676.886533 where: bonds (distance) C4'-P energy: -126.272 bonds (distance) P-C4' energy: -124.122 flat angles C4'-P-C4' energy: -143.351 flat angles P-C4'-P energy: -78.783 tors. eta vs tors. theta energy: -204.358 Dist. restrs. and SS energy: 4.853 (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: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2302.901130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.901130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.721680 (E_RNA) where: Base-Base interactions energy: -1625.213 where: short stacking energy: -668.710 Base-Backbone interact. energy: -3.122 local terms energy: -678.386391 where: bonds (distance) C4'-P energy: -119.965 bonds (distance) P-C4' energy: -120.813 flat angles C4'-P-C4' energy: -150.947 flat angles P-C4'-P energy: -85.480 tors. eta vs tors. theta energy: -201.182 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2226.852428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.852428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.644530 (E_RNA) where: Base-Base interactions energy: -1640.919 where: short stacking energy: -644.794 Base-Backbone interact. energy: -3.034 local terms energy: -590.691424 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -101.997 flat angles C4'-P-C4' energy: -123.322 flat angles P-C4'-P energy: -73.564 tors. eta vs tors. theta energy: -186.103 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2230.565967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.565967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.393415 (E_RNA) where: Base-Base interactions energy: -1622.598 where: short stacking energy: -673.252 Base-Backbone interact. energy: -2.488 local terms energy: -614.307444 where: bonds (distance) C4'-P energy: -97.297 bonds (distance) P-C4' energy: -117.217 flat angles C4'-P-C4' energy: -127.793 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -191.695 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2128.473882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.473882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.427404 (E_RNA) where: Base-Base interactions energy: -1539.064 where: short stacking energy: -634.712 Base-Backbone interact. energy: -3.040 local terms energy: -592.323269 where: bonds (distance) C4'-P energy: -104.874 bonds (distance) P-C4' energy: -96.736 flat angles C4'-P-C4' energy: -135.479 flat angles P-C4'-P energy: -68.330 tors. eta vs tors. theta energy: -186.904 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -2069.560106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.560106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.755027 (E_RNA) where: Base-Base interactions energy: -1517.143 where: short stacking energy: -637.400 Base-Backbone interact. energy: -1.998 local terms energy: -554.613779 where: bonds (distance) C4'-P energy: -87.889 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -183.855 Dist. restrs. and SS energy: 4.195 (S_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: 336 Temperature: 0.900000 Total energy: -2592.030828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.030828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.781114 (E_RNA) where: Base-Base interactions energy: -1856.567 where: short stacking energy: -780.878 Base-Backbone interact. energy: -1.765 local terms energy: -735.448541 where: bonds (distance) C4'-P energy: -125.679 bonds (distance) P-C4' energy: -129.107 flat angles C4'-P-C4' energy: -157.463 flat angles P-C4'-P energy: -98.201 tors. eta vs tors. theta energy: -225.000 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2513.624753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.624753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.054244 (E_RNA) where: Base-Base interactions energy: -1807.677 where: short stacking energy: -754.042 Base-Backbone interact. energy: -0.868 local terms energy: -708.509340 where: bonds (distance) C4'-P energy: -114.347 bonds (distance) P-C4' energy: -134.553 flat angles C4'-P-C4' energy: -136.676 flat angles P-C4'-P energy: -98.837 tors. eta vs tors. theta energy: -224.096 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2465.241053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.241053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.237521 (E_RNA) where: Base-Base interactions energy: -1761.734 where: short stacking energy: -730.064 Base-Backbone interact. energy: -2.884 local terms energy: -703.620015 where: bonds (distance) C4'-P energy: -114.017 bonds (distance) P-C4' energy: -119.096 flat angles C4'-P-C4' energy: -146.048 flat angles P-C4'-P energy: -119.231 tors. eta vs tors. theta energy: -205.229 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2447.074833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.074833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.536143 (E_RNA) where: Base-Base interactions energy: -1758.455 where: short stacking energy: -732.883 Base-Backbone interact. energy: -0.920 local terms energy: -689.160647 where: bonds (distance) C4'-P energy: -104.601 bonds (distance) P-C4' energy: -122.373 flat angles C4'-P-C4' energy: -145.693 flat angles P-C4'-P energy: -103.085 tors. eta vs tors. theta energy: -213.409 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2315.773481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.773481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.371183 (E_RNA) where: Base-Base interactions energy: -1645.078 where: short stacking energy: -681.648 Base-Backbone interact. energy: -2.533 local terms energy: -670.760875 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -124.214 flat angles C4'-P-C4' energy: -130.319 flat angles P-C4'-P energy: -102.840 tors. eta vs tors. theta energy: -198.199 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2272.195698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.195698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.318397 (E_RNA) where: Base-Base interactions energy: -1635.095 where: short stacking energy: -657.964 Base-Backbone interact. energy: -1.587 local terms energy: -638.636290 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -114.407 flat angles C4'-P-C4' energy: -133.171 flat angles P-C4'-P energy: -69.907 tors. eta vs tors. theta energy: -199.606 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2247.677500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.677500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.455374 (E_RNA) where: Base-Base interactions energy: -1659.341 where: short stacking energy: -684.174 Base-Backbone interact. energy: -2.379 local terms energy: -591.735928 where: bonds (distance) C4'-P energy: -89.207 bonds (distance) P-C4' energy: -108.855 flat angles C4'-P-C4' energy: -127.091 flat angles P-C4'-P energy: -74.483 tors. eta vs tors. theta energy: -192.099 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2217.682456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.682456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.103274 (E_RNA) where: Base-Base interactions energy: -1604.719 where: short stacking energy: -671.330 Base-Backbone interact. energy: -0.218 local terms energy: -617.166380 where: bonds (distance) C4'-P energy: -101.422 bonds (distance) P-C4' energy: -102.166 flat angles C4'-P-C4' energy: -129.152 flat angles P-C4'-P energy: -87.522 tors. eta vs tors. theta energy: -196.905 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2093.303671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.303671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.811674 (E_RNA) where: Base-Base interactions energy: -1527.779 where: short stacking energy: -610.234 Base-Backbone interact. energy: -0.590 local terms energy: -570.442752 where: bonds (distance) C4'-P energy: -82.463 bonds (distance) P-C4' energy: -100.372 flat angles C4'-P-C4' energy: -134.207 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -167.727 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -2093.384757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.384757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.793704 (E_RNA) where: Base-Base interactions energy: -1528.738 where: short stacking energy: -618.563 Base-Backbone interact. energy: -1.027 local terms energy: -570.028104 where: bonds (distance) C4'-P energy: -95.646 bonds (distance) P-C4' energy: -97.207 flat angles C4'-P-C4' energy: -113.116 flat angles P-C4'-P energy: -83.403 tors. eta vs tors. theta energy: -180.656 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2605.172896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.172896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.279876 (E_RNA) where: Base-Base interactions energy: -1859.536 where: short stacking energy: -766.912 Base-Backbone interact. energy: -4.103 local terms energy: -743.641582 where: bonds (distance) C4'-P energy: -129.403 bonds (distance) P-C4' energy: -135.057 flat angles C4'-P-C4' energy: -159.727 flat angles P-C4'-P energy: -101.739 tors. eta vs tors. theta energy: -217.715 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2490.874695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.874695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.575372 (E_RNA) where: Base-Base interactions energy: -1797.929 where: short stacking energy: -748.484 Base-Backbone interact. energy: -2.405 local terms energy: -693.240848 where: bonds (distance) C4'-P energy: -108.867 bonds (distance) P-C4' energy: -132.049 flat angles C4'-P-C4' energy: -154.961 flat angles P-C4'-P energy: -90.165 tors. eta vs tors. theta energy: -207.198 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2466.994308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.994308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.681501 (E_RNA) where: Base-Base interactions energy: -1754.432 where: short stacking energy: -736.333 Base-Backbone interact. energy: -1.176 local terms energy: -713.074189 where: bonds (distance) C4'-P energy: -124.167 bonds (distance) P-C4' energy: -141.065 flat angles C4'-P-C4' energy: -152.950 flat angles P-C4'-P energy: -83.031 tors. eta vs tors. theta energy: -211.862 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2437.073486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.073486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.641742 (E_RNA) where: Base-Base interactions energy: -1759.171 where: short stacking energy: -712.949 Base-Backbone interact. energy: 1.041 local terms energy: -680.511562 where: bonds (distance) C4'-P energy: -123.343 bonds (distance) P-C4' energy: -122.853 flat angles C4'-P-C4' energy: -143.266 flat angles P-C4'-P energy: -88.121 tors. eta vs tors. theta energy: -202.929 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: 337 Temperature: 1.100000 Total energy: -2331.852850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.852850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.552114 (E_RNA) where: Base-Base interactions energy: -1648.492 where: short stacking energy: -685.776 Base-Backbone interact. energy: -3.128 local terms energy: -683.931397 where: bonds (distance) C4'-P energy: -126.851 bonds (distance) P-C4' energy: -108.577 flat angles C4'-P-C4' energy: -141.950 flat angles P-C4'-P energy: -102.210 tors. eta vs tors. theta energy: -204.343 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2281.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.022221 (E_RNA) where: Base-Base interactions energy: -1649.434 where: short stacking energy: -679.935 Base-Backbone interact. energy: 0.841 local terms energy: -636.428678 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -120.622 flat angles C4'-P-C4' energy: -141.188 flat angles P-C4'-P energy: -99.060 tors. eta vs tors. theta energy: -199.902 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2270.218987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.218987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.943712 (E_RNA) where: Base-Base interactions energy: -1645.164 where: short stacking energy: -697.827 Base-Backbone interact. energy: -1.268 local terms energy: -631.512130 where: bonds (distance) C4'-P energy: -116.742 bonds (distance) P-C4' energy: -104.870 flat angles C4'-P-C4' energy: -125.088 flat angles P-C4'-P energy: -84.194 tors. eta vs tors. theta energy: -200.618 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2198.727434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.727434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.806371 (E_RNA) where: Base-Base interactions energy: -1591.695 where: short stacking energy: -673.847 Base-Backbone interact. energy: -0.264 local terms energy: -609.847357 where: bonds (distance) C4'-P energy: -98.780 bonds (distance) P-C4' energy: -108.134 flat angles C4'-P-C4' energy: -135.723 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -194.103 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2087.380641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.380641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.381435 (E_RNA) where: Base-Base interactions energy: -1525.032 where: short stacking energy: -620.570 Base-Backbone interact. energy: -3.207 local terms energy: -563.142813 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -95.559 flat angles C4'-P-C4' energy: -129.147 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -175.152 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -2022.723941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.723941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.928647 (E_RNA) where: Base-Base interactions energy: -1471.544 where: short stacking energy: -605.129 Base-Backbone interact. energy: -0.292 local terms energy: -555.092260 where: bonds (distance) C4'-P energy: -88.288 bonds (distance) P-C4' energy: -106.375 flat angles C4'-P-C4' energy: -114.165 flat angles P-C4'-P energy: -77.048 tors. eta vs tors. theta energy: -169.217 Dist. restrs. and SS energy: 4.205 (S_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: 338 Temperature: 0.900000 Total energy: -2567.949456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.949456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.962694 (E_RNA) where: Base-Base interactions energy: -1833.585 where: short stacking energy: -734.200 Base-Backbone interact. energy: -5.547 local terms energy: -730.830745 where: bonds (distance) C4'-P energy: -128.965 bonds (distance) P-C4' energy: -128.695 flat angles C4'-P-C4' energy: -150.760 flat angles P-C4'-P energy: -107.310 tors. eta vs tors. theta energy: -215.101 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2506.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.295957 (E_RNA) where: Base-Base interactions energy: -1794.117 where: short stacking energy: -746.381 Base-Backbone interact. energy: -0.140 local terms energy: -715.039346 where: bonds (distance) C4'-P energy: -129.582 bonds (distance) P-C4' energy: -120.609 flat angles C4'-P-C4' energy: -154.405 flat angles P-C4'-P energy: -97.794 tors. eta vs tors. theta energy: -212.649 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: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2449.332054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.332054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.790148 (E_RNA) where: Base-Base interactions energy: -1775.354 where: short stacking energy: -713.778 Base-Backbone interact. energy: -1.595 local terms energy: -675.841436 where: bonds (distance) C4'-P energy: -108.329 bonds (distance) P-C4' energy: -110.877 flat angles C4'-P-C4' energy: -143.737 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -213.941 Dist. restrs. and SS energy: 3.458 (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: 338 Temperature: 1.050000 Total energy: -2389.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.434941 (E_RNA) where: Base-Base interactions energy: -1691.264 where: short stacking energy: -695.083 Base-Backbone interact. energy: 0.150 local terms energy: -702.321163 where: bonds (distance) C4'-P energy: -128.078 bonds (distance) P-C4' energy: -133.959 flat angles C4'-P-C4' energy: -141.160 flat angles P-C4'-P energy: -90.970 tors. eta vs tors. theta energy: -208.154 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2335.310610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.310610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.201756 (E_RNA) where: Base-Base interactions energy: -1667.022 where: short stacking energy: -678.467 Base-Backbone interact. energy: -1.202 local terms energy: -669.978431 where: bonds (distance) C4'-P energy: -117.828 bonds (distance) P-C4' energy: -124.407 flat angles C4'-P-C4' energy: -137.047 flat angles P-C4'-P energy: -90.600 tors. eta vs tors. theta energy: -200.097 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2296.858893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.858893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.219542 (E_RNA) where: Base-Base interactions energy: -1633.690 where: short stacking energy: -660.145 Base-Backbone interact. energy: 0.560 local terms energy: -670.089402 where: bonds (distance) C4'-P energy: -121.160 bonds (distance) P-C4' energy: -109.477 flat angles C4'-P-C4' energy: -135.743 flat angles P-C4'-P energy: -93.117 tors. eta vs tors. theta energy: -210.592 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2227.536556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.536556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.532252 (E_RNA) where: Base-Base interactions energy: -1622.271 where: short stacking energy: -653.650 Base-Backbone interact. energy: -2.352 local terms energy: -607.909467 where: bonds (distance) C4'-P energy: -94.476 bonds (distance) P-C4' energy: -119.539 flat angles C4'-P-C4' energy: -141.618 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -187.825 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2227.487611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.487611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.437090 (E_RNA) where: Base-Base interactions energy: -1617.285 where: short stacking energy: -637.998 Base-Backbone interact. energy: 2.389 local terms energy: -616.541259 where: bonds (distance) C4'-P energy: -105.407 bonds (distance) P-C4' energy: -102.288 flat angles C4'-P-C4' energy: -133.413 flat angles P-C4'-P energy: -85.880 tors. eta vs tors. theta energy: -189.553 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2043.068382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.068382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.361202 (E_RNA) where: Base-Base interactions energy: -1503.990 where: short stacking energy: -603.918 Base-Backbone interact. energy: 2.245 local terms energy: -550.615940 where: bonds (distance) C4'-P energy: -80.903 bonds (distance) P-C4' energy: -97.224 flat angles C4'-P-C4' energy: -117.007 flat angles P-C4'-P energy: -76.976 tors. eta vs tors. theta energy: -178.505 Dist. restrs. and SS energy: 9.293 (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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -2016.507187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.507187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.836156 (E_RNA) where: Base-Base interactions energy: -1484.104 where: short stacking energy: -607.897 Base-Backbone interact. energy: -0.667 local terms energy: -537.064945 where: bonds (distance) C4'-P energy: -88.429 bonds (distance) P-C4' energy: -88.914 flat angles C4'-P-C4' energy: -118.319 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -168.781 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2583.743159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.743159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.513829 (E_RNA) where: Base-Base interactions energy: -1846.121 where: short stacking energy: -758.818 Base-Backbone interact. energy: 3.649 local terms energy: -744.042214 where: bonds (distance) C4'-P energy: -132.081 bonds (distance) P-C4' energy: -132.607 flat angles C4'-P-C4' energy: -149.902 flat angles P-C4'-P energy: -110.301 tors. eta vs tors. theta energy: -219.151 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2523.865711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.865711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.688628 (E_RNA) where: Base-Base interactions energy: -1806.093 where: short stacking energy: -766.304 Base-Backbone interact. energy: -3.832 local terms energy: -715.763477 where: bonds (distance) C4'-P energy: -134.283 bonds (distance) P-C4' energy: -128.510 flat angles C4'-P-C4' energy: -149.347 flat angles P-C4'-P energy: -83.440 tors. eta vs tors. theta energy: -220.184 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2483.989366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.989366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.680385 (E_RNA) where: Base-Base interactions energy: -1754.187 where: short stacking energy: -729.908 Base-Backbone interact. energy: -2.799 local terms energy: -729.695091 where: bonds (distance) C4'-P energy: -126.636 bonds (distance) P-C4' energy: -121.915 flat angles C4'-P-C4' energy: -156.522 flat angles P-C4'-P energy: -109.382 tors. eta vs tors. theta energy: -215.239 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: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2411.557152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.557152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.409592 (E_RNA) where: Base-Base interactions energy: -1720.663 where: short stacking energy: -712.254 Base-Backbone interact. energy: 2.992 local terms energy: -697.738245 where: bonds (distance) C4'-P energy: -116.414 bonds (distance) P-C4' energy: -125.224 flat angles C4'-P-C4' energy: -141.857 flat angles P-C4'-P energy: -100.973 tors. eta vs tors. theta energy: -213.271 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2341.435961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.435961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.793757 (E_RNA) where: Base-Base interactions energy: -1686.408 where: short stacking energy: -720.223 Base-Backbone interact. energy: -1.228 local terms energy: -656.158034 where: bonds (distance) C4'-P energy: -103.655 bonds (distance) P-C4' energy: -117.659 flat angles C4'-P-C4' energy: -142.474 flat angles P-C4'-P energy: -85.466 tors. eta vs tors. theta energy: -206.904 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2288.541321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.541321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.465415 (E_RNA) where: Base-Base interactions energy: -1646.205 where: short stacking energy: -669.499 Base-Backbone interact. energy: -0.807 local terms energy: -646.452977 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -100.330 flat angles C4'-P-C4' energy: -136.764 flat angles P-C4'-P energy: -88.553 tors. eta vs tors. theta energy: -197.405 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2235.715357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.715357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.129679 (E_RNA) where: Base-Base interactions energy: -1636.189 where: short stacking energy: -666.669 Base-Backbone interact. energy: -1.829 local terms energy: -602.111310 where: bonds (distance) C4'-P energy: -104.070 bonds (distance) P-C4' energy: -103.785 flat angles C4'-P-C4' energy: -125.971 flat angles P-C4'-P energy: -79.939 tors. eta vs tors. theta energy: -188.346 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2217.495162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.495162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.203301 (E_RNA) where: Base-Base interactions energy: -1611.821 where: short stacking energy: -651.497 Base-Backbone interact. energy: -1.960 local terms energy: -608.422336 where: bonds (distance) C4'-P energy: -98.763 bonds (distance) P-C4' energy: -94.669 flat angles C4'-P-C4' energy: -134.580 flat angles P-C4'-P energy: -81.836 tors. eta vs tors. theta energy: -198.575 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2140.822125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.822125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.580590 (E_RNA) where: Base-Base interactions energy: -1542.872 where: short stacking energy: -613.223 Base-Backbone interact. energy: 2.185 local terms energy: -604.893613 where: bonds (distance) C4'-P energy: -95.203 bonds (distance) P-C4' energy: -123.189 flat angles C4'-P-C4' energy: -131.344 flat angles P-C4'-P energy: -75.251 tors. eta vs tors. theta energy: -179.906 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -2057.143505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.143505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.473478 (E_RNA) where: Base-Base interactions energy: -1491.356 where: short stacking energy: -632.007 Base-Backbone interact. energy: -0.010 local terms energy: -579.107187 where: bonds (distance) C4'-P energy: -98.440 bonds (distance) P-C4' energy: -93.974 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -84.063 tors. eta vs tors. theta energy: -172.520 Dist. restrs. and SS energy: 13.330 (S_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: 340 Temperature: 0.900000 Total energy: -2587.581050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.581050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.829370 (E_RNA) where: Base-Base interactions energy: -1865.550 where: short stacking energy: -767.210 Base-Backbone interact. energy: -2.197 local terms energy: -722.081738 where: bonds (distance) C4'-P energy: -129.021 bonds (distance) P-C4' energy: -123.893 flat angles C4'-P-C4' energy: -147.323 flat angles P-C4'-P energy: -98.597 tors. eta vs tors. theta energy: -223.248 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2516.440891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.440891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.362623 (E_RNA) where: Base-Base interactions energy: -1805.329 where: short stacking energy: -748.142 Base-Backbone interact. energy: -3.587 local terms energy: -709.446510 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -127.465 flat angles C4'-P-C4' energy: -151.629 flat angles P-C4'-P energy: -95.753 tors. eta vs tors. theta energy: -205.208 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2475.536046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.536046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.776236 (E_RNA) where: Base-Base interactions energy: -1761.930 where: short stacking energy: -720.518 Base-Backbone interact. energy: -2.248 local terms energy: -713.598896 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -141.627 flat angles C4'-P-C4' energy: -149.492 flat angles P-C4'-P energy: -102.844 tors. eta vs tors. theta energy: -203.816 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2421.858178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.858178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.801910 (E_RNA) where: Base-Base interactions energy: -1746.590 where: short stacking energy: -719.551 Base-Backbone interact. energy: -1.250 local terms energy: -678.962545 where: bonds (distance) C4'-P energy: -115.937 bonds (distance) P-C4' energy: -122.073 flat angles C4'-P-C4' energy: -142.501 flat angles P-C4'-P energy: -101.681 tors. eta vs tors. theta energy: -196.770 Dist. restrs. and SS energy: 4.944 (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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2375.669395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.669395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.593485 (E_RNA) where: Base-Base interactions energy: -1722.194 where: short stacking energy: -716.273 Base-Backbone interact. energy: -2.316 local terms energy: -655.083290 where: bonds (distance) C4'-P energy: -87.370 bonds (distance) P-C4' energy: -110.972 flat angles C4'-P-C4' energy: -153.210 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -212.128 Dist. restrs. and SS energy: 3.924 (S_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: 340 Temperature: 1.150000 Total energy: -2263.660712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.660712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.720338 (E_RNA) where: Base-Base interactions energy: -1637.994 where: short stacking energy: -654.605 Base-Backbone interact. energy: -2.123 local terms energy: -630.602445 where: bonds (distance) C4'-P energy: -114.541 bonds (distance) P-C4' energy: -111.706 flat angles C4'-P-C4' energy: -135.517 flat angles P-C4'-P energy: -79.491 tors. eta vs tors. theta energy: -189.348 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2212.649499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.649499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.087185 (E_RNA) where: Base-Base interactions energy: -1601.374 where: short stacking energy: -643.655 Base-Backbone interact. energy: 2.221 local terms energy: -616.933869 where: bonds (distance) C4'-P energy: -106.435 bonds (distance) P-C4' energy: -110.304 flat angles C4'-P-C4' energy: -134.246 flat angles P-C4'-P energy: -87.362 tors. eta vs tors. theta energy: -178.586 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2192.328184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.328184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.074511 (E_RNA) where: Base-Base interactions energy: -1562.713 where: short stacking energy: -653.580 Base-Backbone interact. energy: 1.958 local terms energy: -636.320065 where: bonds (distance) C4'-P energy: -127.781 bonds (distance) P-C4' energy: -112.263 flat angles C4'-P-C4' energy: -134.461 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -195.854 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2116.794314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.794314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.975351 (E_RNA) where: Base-Base interactions energy: -1551.832 where: short stacking energy: -627.793 Base-Backbone interact. energy: 1.350 local terms energy: -571.492910 where: bonds (distance) C4'-P energy: -88.072 bonds (distance) P-C4' energy: -100.813 flat angles C4'-P-C4' energy: -120.806 flat angles P-C4'-P energy: -78.564 tors. eta vs tors. theta energy: -183.238 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -2069.125751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.125751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.896864 (E_RNA) where: Base-Base interactions energy: -1491.911 where: short stacking energy: -622.957 Base-Backbone interact. energy: -2.834 local terms energy: -580.152256 where: bonds (distance) C4'-P energy: -91.243 bonds (distance) P-C4' energy: -97.790 flat angles C4'-P-C4' energy: -135.747 flat angles P-C4'-P energy: -70.606 tors. eta vs tors. theta energy: -184.767 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2587.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.066029 (E_RNA) where: Base-Base interactions energy: -1836.445 where: short stacking energy: -749.441 Base-Backbone interact. energy: -4.687 local terms energy: -748.933964 where: bonds (distance) C4'-P energy: -128.933 bonds (distance) P-C4' energy: -130.223 flat angles C4'-P-C4' energy: -164.393 flat angles P-C4'-P energy: -103.113 tors. eta vs tors. theta energy: -222.272 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2520.525991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.525991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.616036 (E_RNA) where: Base-Base interactions energy: -1812.528 where: short stacking energy: -746.176 Base-Backbone interact. energy: -2.410 local terms energy: -709.677623 where: bonds (distance) C4'-P energy: -118.144 bonds (distance) P-C4' energy: -123.213 flat angles C4'-P-C4' energy: -146.980 flat angles P-C4'-P energy: -102.822 tors. eta vs tors. theta energy: -218.518 Dist. restrs. and SS energy: 4.090 (S_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: 341 Temperature: 1.000000 Total energy: -2451.528133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.528133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.101922 (E_RNA) where: Base-Base interactions energy: -1762.139 where: short stacking energy: -725.357 Base-Backbone interact. energy: 0.149 local terms energy: -692.111383 where: bonds (distance) C4'-P energy: -118.535 bonds (distance) P-C4' energy: -127.874 flat angles C4'-P-C4' energy: -150.378 flat angles P-C4'-P energy: -87.099 tors. eta vs tors. theta energy: -208.225 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2433.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.692115 (E_RNA) where: Base-Base interactions energy: -1737.200 where: short stacking energy: -713.947 Base-Backbone interact. energy: -4.484 local terms energy: -695.008136 where: bonds (distance) C4'-P energy: -118.170 bonds (distance) P-C4' energy: -120.424 flat angles C4'-P-C4' energy: -148.326 flat angles P-C4'-P energy: -95.284 tors. eta vs tors. theta energy: -212.804 Dist. restrs. and SS energy: 3.595 (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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2383.099974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.099974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.485083 (E_RNA) where: Base-Base interactions energy: -1709.345 where: short stacking energy: -710.160 Base-Backbone interact. energy: -1.396 local terms energy: -676.744169 where: bonds (distance) C4'-P energy: -112.831 bonds (distance) P-C4' energy: -131.542 flat angles C4'-P-C4' energy: -145.125 flat angles P-C4'-P energy: -80.316 tors. eta vs tors. theta energy: -206.931 Dist. restrs. and SS energy: 4.385 (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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2259.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.182507 (E_RNA) where: Base-Base interactions energy: -1678.025 where: short stacking energy: -669.967 Base-Backbone interact. energy: -3.669 local terms energy: -582.488290 where: bonds (distance) C4'-P energy: -87.370 bonds (distance) P-C4' energy: -89.802 flat angles C4'-P-C4' energy: -131.928 flat angles P-C4'-P energy: -88.893 tors. eta vs tors. theta energy: -184.496 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2224.334844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.334844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.949162 (E_RNA) where: Base-Base interactions energy: -1617.840 where: short stacking energy: -658.809 Base-Backbone interact. energy: -2.302 local terms energy: -606.806842 where: bonds (distance) C4'-P energy: -104.703 bonds (distance) P-C4' energy: -108.628 flat angles C4'-P-C4' energy: -139.189 flat angles P-C4'-P energy: -73.200 tors. eta vs tors. theta energy: -181.088 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2160.681949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.681949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.054239 (E_RNA) where: Base-Base interactions energy: -1565.272 where: short stacking energy: -616.383 Base-Backbone interact. energy: -1.222 local terms energy: -600.560350 where: bonds (distance) C4'-P energy: -104.416 bonds (distance) P-C4' energy: -111.375 flat angles C4'-P-C4' energy: -122.700 flat angles P-C4'-P energy: -85.069 tors. eta vs tors. theta energy: -177.001 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2107.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.014367 (E_RNA) where: Base-Base interactions energy: -1535.395 where: short stacking energy: -614.870 Base-Backbone interact. energy: 2.552 local terms energy: -579.171679 where: bonds (distance) C4'-P energy: -92.762 bonds (distance) P-C4' energy: -88.556 flat angles C4'-P-C4' energy: -127.798 flat angles P-C4'-P energy: -91.919 tors. eta vs tors. theta energy: -178.137 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -2044.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.424062 (E_RNA) where: Base-Base interactions energy: -1465.943 where: short stacking energy: -598.266 Base-Backbone interact. energy: -0.700 local terms energy: -585.781169 where: bonds (distance) C4'-P energy: -103.631 bonds (distance) P-C4' energy: -101.562 flat angles C4'-P-C4' energy: -120.121 flat angles P-C4'-P energy: -84.221 tors. eta vs tors. theta energy: -176.247 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2595.490358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.490358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.325871 (E_RNA) where: Base-Base interactions energy: -1845.719 where: short stacking energy: -750.994 Base-Backbone interact. energy: -4.482 local terms energy: -747.124871 where: bonds (distance) C4'-P energy: -129.837 bonds (distance) P-C4' energy: -139.574 flat angles C4'-P-C4' energy: -152.865 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -225.393 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2520.593877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.593877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.240765 (E_RNA) where: Base-Base interactions energy: -1806.488 where: short stacking energy: -733.071 Base-Backbone interact. energy: -2.198 local terms energy: -716.554634 where: bonds (distance) C4'-P energy: -121.330 bonds (distance) P-C4' energy: -128.295 flat angles C4'-P-C4' energy: -150.590 flat angles P-C4'-P energy: -98.739 tors. eta vs tors. theta energy: -217.601 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2455.077527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.077527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.916382 (E_RNA) where: Base-Base interactions energy: -1760.436 where: short stacking energy: -735.140 Base-Backbone interact. energy: -1.805 local terms energy: -697.675256 where: bonds (distance) C4'-P energy: -128.140 bonds (distance) P-C4' energy: -113.099 flat angles C4'-P-C4' energy: -149.328 flat angles P-C4'-P energy: -95.425 tors. eta vs tors. theta energy: -211.683 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2370.450009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.450009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.149155 (E_RNA) where: Base-Base interactions energy: -1704.649 where: short stacking energy: -714.934 Base-Backbone interact. energy: -1.249 local terms energy: -669.251532 where: bonds (distance) C4'-P energy: -108.520 bonds (distance) P-C4' energy: -128.557 flat angles C4'-P-C4' energy: -142.948 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -199.649 Dist. restrs. and SS energy: 4.699 (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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2359.237099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.237099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.415098 (E_RNA) where: Base-Base interactions energy: -1683.363 where: short stacking energy: -703.544 Base-Backbone interact. energy: -2.574 local terms energy: -680.478403 where: bonds (distance) C4'-P energy: -121.930 bonds (distance) P-C4' energy: -109.689 flat angles C4'-P-C4' energy: -145.444 flat angles P-C4'-P energy: -95.030 tors. eta vs tors. theta energy: -208.386 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2288.084100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.863192 (E_RNA) where: Base-Base interactions energy: -1634.424 where: short stacking energy: -666.266 Base-Backbone interact. energy: -2.764 local terms energy: -655.675263 where: bonds (distance) C4'-P energy: -136.046 bonds (distance) P-C4' energy: -119.718 flat angles C4'-P-C4' energy: -129.769 flat angles P-C4'-P energy: -75.973 tors. eta vs tors. theta energy: -194.168 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2245.295885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.295885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.567862 (E_RNA) where: Base-Base interactions energy: -1619.501 where: short stacking energy: -675.262 Base-Backbone interact. energy: -1.432 local terms energy: -627.635206 where: bonds (distance) C4'-P energy: -102.458 bonds (distance) P-C4' energy: -97.397 flat angles C4'-P-C4' energy: -144.268 flat angles P-C4'-P energy: -82.070 tors. eta vs tors. theta energy: -201.442 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2116.848388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.848388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.911340 (E_RNA) where: Base-Base interactions energy: -1498.428 where: short stacking energy: -605.614 Base-Backbone interact. energy: 1.468 local terms energy: -623.951820 where: bonds (distance) C4'-P energy: -100.564 bonds (distance) P-C4' energy: -123.696 flat angles C4'-P-C4' energy: -142.058 flat angles P-C4'-P energy: -84.084 tors. eta vs tors. theta energy: -173.550 Dist. restrs. and SS energy: 4.063 (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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2116.702424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.702424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.888998 (E_RNA) where: Base-Base interactions energy: -1563.784 where: short stacking energy: -619.038 Base-Backbone interact. energy: -1.537 local terms energy: -555.567686 where: bonds (distance) C4'-P energy: -85.754 bonds (distance) P-C4' energy: -114.181 flat angles C4'-P-C4' energy: -124.089 flat angles P-C4'-P energy: -68.711 tors. eta vs tors. theta energy: -162.833 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -2064.044744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.044744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.879082 (E_RNA) where: Base-Base interactions energy: -1492.481 where: short stacking energy: -601.429 Base-Backbone interact. energy: -0.455 local terms energy: -574.942943 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -108.087 flat angles C4'-P-C4' energy: -121.493 flat angles P-C4'-P energy: -80.019 tors. eta vs tors. theta energy: -174.015 Dist. restrs. and SS energy: 3.834 (S_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: 343 Temperature: 0.900000 Total energy: -2604.314181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.314181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.260635 (E_RNA) where: Base-Base interactions energy: -1851.434 where: short stacking energy: -743.119 Base-Backbone interact. energy: -3.860 local terms energy: -750.967330 where: bonds (distance) C4'-P energy: -136.728 bonds (distance) P-C4' energy: -134.821 flat angles C4'-P-C4' energy: -157.257 flat angles P-C4'-P energy: -103.870 tors. eta vs tors. theta energy: -218.292 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2515.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.732211 (E_RNA) where: Base-Base interactions energy: -1796.049 where: short stacking energy: -720.220 Base-Backbone interact. energy: -0.522 local terms energy: -722.161133 where: bonds (distance) C4'-P energy: -121.033 bonds (distance) P-C4' energy: -132.883 flat angles C4'-P-C4' energy: -156.642 flat angles P-C4'-P energy: -102.966 tors. eta vs tors. theta energy: -208.637 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2455.721020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.721020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.791286 (E_RNA) where: Base-Base interactions energy: -1751.508 where: short stacking energy: -709.127 Base-Backbone interact. energy: -0.589 local terms energy: -707.693984 where: bonds (distance) C4'-P energy: -129.595 bonds (distance) P-C4' energy: -122.889 flat angles C4'-P-C4' energy: -154.269 flat angles P-C4'-P energy: -98.552 tors. eta vs tors. theta energy: -202.390 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2440.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.372331 (E_RNA) where: Base-Base interactions energy: -1746.654 where: short stacking energy: -702.441 Base-Backbone interact. energy: -0.349 local terms energy: -696.369614 where: bonds (distance) C4'-P energy: -124.569 bonds (distance) P-C4' energy: -127.173 flat angles C4'-P-C4' energy: -148.908 flat angles P-C4'-P energy: -98.376 tors. eta vs tors. theta energy: -197.343 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2359.771072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.771072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.392993 (E_RNA) where: Base-Base interactions energy: -1701.180 where: short stacking energy: -703.707 Base-Backbone interact. energy: -0.405 local terms energy: -661.807416 where: bonds (distance) C4'-P energy: -94.743 bonds (distance) P-C4' energy: -106.573 flat angles C4'-P-C4' energy: -141.545 flat angles P-C4'-P energy: -113.070 tors. eta vs tors. theta energy: -205.877 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2242.808480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.808480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.514685 (E_RNA) where: Base-Base interactions energy: -1594.469 where: short stacking energy: -642.898 Base-Backbone interact. energy: 0.468 local terms energy: -653.513606 where: bonds (distance) C4'-P energy: -121.840 bonds (distance) P-C4' energy: -124.970 flat angles C4'-P-C4' energy: -139.937 flat angles P-C4'-P energy: -83.835 tors. eta vs tors. theta energy: -182.931 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2256.765584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.765584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.744308 (E_RNA) where: Base-Base interactions energy: -1634.914 where: short stacking energy: -662.413 Base-Backbone interact. energy: -2.558 local terms energy: -626.272909 where: bonds (distance) C4'-P energy: -99.537 bonds (distance) P-C4' energy: -112.059 flat angles C4'-P-C4' energy: -126.408 flat angles P-C4'-P energy: -87.111 tors. eta vs tors. theta energy: -201.158 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2165.501237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.501237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.461548 (E_RNA) where: Base-Base interactions energy: -1551.824 where: short stacking energy: -632.034 Base-Backbone interact. energy: -1.813 local terms energy: -615.824810 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -116.437 flat angles C4'-P-C4' energy: -123.593 flat angles P-C4'-P energy: -88.213 tors. eta vs tors. theta energy: -173.349 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2084.544768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.544768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.063222 (E_RNA) where: Base-Base interactions energy: -1516.641 where: short stacking energy: -600.497 Base-Backbone interact. energy: -1.687 local terms energy: -575.734677 where: bonds (distance) C4'-P energy: -113.693 bonds (distance) P-C4' energy: -106.811 flat angles C4'-P-C4' energy: -114.389 flat angles P-C4'-P energy: -72.082 tors. eta vs tors. theta energy: -168.760 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -2100.392049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.392049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.430864 (E_RNA) where: Base-Base interactions energy: -1529.588 where: short stacking energy: -604.926 Base-Backbone interact. energy: 2.173 local terms energy: -579.016199 where: bonds (distance) C4'-P energy: -95.896 bonds (distance) P-C4' energy: -110.633 flat angles C4'-P-C4' energy: -107.904 flat angles P-C4'-P energy: -86.085 tors. eta vs tors. theta energy: -178.497 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2602.477886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.477886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.243923 (E_RNA) where: Base-Base interactions energy: -1845.565 where: short stacking energy: -748.799 Base-Backbone interact. energy: -3.281 local terms energy: -756.397960 where: bonds (distance) C4'-P energy: -134.224 bonds (distance) P-C4' energy: -132.373 flat angles C4'-P-C4' energy: -152.755 flat angles P-C4'-P energy: -113.254 tors. eta vs tors. theta energy: -223.793 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2527.407193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.407193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.470925 (E_RNA) where: Base-Base interactions energy: -1819.116 where: short stacking energy: -744.422 Base-Backbone interact. energy: -0.269 local terms energy: -711.085181 where: bonds (distance) C4'-P energy: -136.354 bonds (distance) P-C4' energy: -133.059 flat angles C4'-P-C4' energy: -141.979 flat angles P-C4'-P energy: -84.443 tors. eta vs tors. theta energy: -215.251 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2464.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.661721 (E_RNA) where: Base-Base interactions energy: -1760.787 where: short stacking energy: -720.657 Base-Backbone interact. energy: -3.788 local terms energy: -703.087398 where: bonds (distance) C4'-P energy: -118.107 bonds (distance) P-C4' energy: -123.957 flat angles C4'-P-C4' energy: -152.477 flat angles P-C4'-P energy: -100.979 tors. eta vs tors. theta energy: -207.567 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2416.637977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.637977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.073997 (E_RNA) where: Base-Base interactions energy: -1756.331 where: short stacking energy: -716.679 Base-Backbone interact. energy: 1.091 local terms energy: -663.834002 where: bonds (distance) C4'-P energy: -101.720 bonds (distance) P-C4' energy: -109.834 flat angles C4'-P-C4' energy: -151.326 flat angles P-C4'-P energy: -86.540 tors. eta vs tors. theta energy: -214.414 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2355.783752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.783752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.830334 (E_RNA) where: Base-Base interactions energy: -1661.548 where: short stacking energy: -695.039 Base-Backbone interact. energy: -0.117 local terms energy: -698.166153 where: bonds (distance) C4'-P energy: -123.929 bonds (distance) P-C4' energy: -112.836 flat angles C4'-P-C4' energy: -147.157 flat angles P-C4'-P energy: -98.993 tors. eta vs tors. theta energy: -215.251 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2258.672299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.672299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.782385 (E_RNA) where: Base-Base interactions energy: -1609.396 where: short stacking energy: -655.525 Base-Backbone interact. energy: 0.776 local terms energy: -655.161789 where: bonds (distance) C4'-P energy: -127.999 bonds (distance) P-C4' energy: -116.001 flat angles C4'-P-C4' energy: -139.485 flat angles P-C4'-P energy: -86.177 tors. eta vs tors. theta energy: -185.499 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2203.847470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.847470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.227287 (E_RNA) where: Base-Base interactions energy: -1576.833 where: short stacking energy: -639.700 Base-Backbone interact. energy: 0.331 local terms energy: -632.726160 where: bonds (distance) C4'-P energy: -105.698 bonds (distance) P-C4' energy: -117.906 flat angles C4'-P-C4' energy: -122.844 flat angles P-C4'-P energy: -103.998 tors. eta vs tors. theta energy: -182.280 Dist. restrs. and SS energy: 5.380 (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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2123.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.903186 (E_RNA) where: Base-Base interactions energy: -1537.756 where: short stacking energy: -621.913 Base-Backbone interact. energy: -1.071 local terms energy: -591.076077 where: bonds (distance) C4'-P energy: -95.621 bonds (distance) P-C4' energy: -110.907 flat angles C4'-P-C4' energy: -125.820 flat angles P-C4'-P energy: -72.009 tors. eta vs tors. theta energy: -186.718 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2147.667917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.667917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.825696 (E_RNA) where: Base-Base interactions energy: -1559.102 where: short stacking energy: -638.085 Base-Backbone interact. energy: 0.100 local terms energy: -592.823396 where: bonds (distance) C4'-P energy: -92.007 bonds (distance) P-C4' energy: -118.431 flat angles C4'-P-C4' energy: -116.978 flat angles P-C4'-P energy: -80.862 tors. eta vs tors. theta energy: -184.546 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -2029.272040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.272040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.582750 (E_RNA) where: Base-Base interactions energy: -1477.129 where: short stacking energy: -607.318 Base-Backbone interact. energy: 3.150 local terms energy: -557.603661 where: bonds (distance) C4'-P energy: -99.159 bonds (distance) P-C4' energy: -99.438 flat angles C4'-P-C4' energy: -112.451 flat angles P-C4'-P energy: -74.282 tors. eta vs tors. theta energy: -172.274 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2593.282158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.282158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.120845 (E_RNA) where: Base-Base interactions energy: -1834.011 where: short stacking energy: -728.637 Base-Backbone interact. energy: -2.224 local terms energy: -760.885614 where: bonds (distance) C4'-P energy: -136.013 bonds (distance) P-C4' energy: -131.950 flat angles C4'-P-C4' energy: -157.090 flat angles P-C4'-P energy: -109.265 tors. eta vs tors. theta energy: -226.568 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2499.065696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.065696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.849127 (E_RNA) where: Base-Base interactions energy: -1814.222 where: short stacking energy: -722.151 Base-Backbone interact. energy: -2.143 local terms energy: -686.483659 where: bonds (distance) C4'-P energy: -127.936 bonds (distance) P-C4' energy: -130.529 flat angles C4'-P-C4' energy: -140.620 flat angles P-C4'-P energy: -85.486 tors. eta vs tors. theta energy: -201.912 Dist. restrs. and SS energy: 3.783 (S_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: 345 Temperature: 1.000000 Total energy: -2450.763383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.763383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.694749 (E_RNA) where: Base-Base interactions energy: -1761.729 where: short stacking energy: -727.755 Base-Backbone interact. energy: 1.124 local terms energy: -692.089909 where: bonds (distance) C4'-P energy: -117.857 bonds (distance) P-C4' energy: -118.016 flat angles C4'-P-C4' energy: -145.619 flat angles P-C4'-P energy: -103.205 tors. eta vs tors. theta energy: -207.393 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2408.121139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.121139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.159483 (E_RNA) where: Base-Base interactions energy: -1738.722 where: short stacking energy: -729.888 Base-Backbone interact. energy: -0.732 local terms energy: -670.705336 where: bonds (distance) C4'-P energy: -119.072 bonds (distance) P-C4' energy: -110.808 flat angles C4'-P-C4' energy: -145.915 flat angles P-C4'-P energy: -86.634 tors. eta vs tors. theta energy: -208.277 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2372.055099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.055099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.318738 (E_RNA) where: Base-Base interactions energy: -1718.842 where: short stacking energy: -726.213 Base-Backbone interact. energy: -4.439 local terms energy: -652.037173 where: bonds (distance) C4'-P energy: -108.305 bonds (distance) P-C4' energy: -104.685 flat angles C4'-P-C4' energy: -139.549 flat angles P-C4'-P energy: -92.534 tors. eta vs tors. theta energy: -206.964 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2279.012501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.012501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.464027 (E_RNA) where: Base-Base interactions energy: -1630.981 where: short stacking energy: -659.191 Base-Backbone interact. energy: 0.298 local terms energy: -649.781474 where: bonds (distance) C4'-P energy: -106.433 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -122.465 flat angles P-C4'-P energy: -95.209 tors. eta vs tors. theta energy: -192.958 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2254.561029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.561029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.838080 (E_RNA) where: Base-Base interactions energy: -1608.479 where: short stacking energy: -672.968 Base-Backbone interact. energy: 0.101 local terms energy: -649.459479 where: bonds (distance) C4'-P energy: -115.621 bonds (distance) P-C4' energy: -115.553 flat angles C4'-P-C4' energy: -137.377 flat angles P-C4'-P energy: -85.891 tors. eta vs tors. theta energy: -195.017 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2146.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.266994 (E_RNA) where: Base-Base interactions energy: -1571.474 where: short stacking energy: -662.098 Base-Backbone interact. energy: -0.499 local terms energy: -579.293856 where: bonds (distance) C4'-P energy: -93.618 bonds (distance) P-C4' energy: -92.587 flat angles C4'-P-C4' energy: -118.366 flat angles P-C4'-P energy: -82.557 tors. eta vs tors. theta energy: -192.165 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2145.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.407986 (E_RNA) where: Base-Base interactions energy: -1562.546 where: short stacking energy: -616.407 Base-Backbone interact. energy: -2.217 local terms energy: -586.645126 where: bonds (distance) C4'-P energy: -89.948 bonds (distance) P-C4' energy: -102.252 flat angles C4'-P-C4' energy: -127.521 flat angles P-C4'-P energy: -94.272 tors. eta vs tors. theta energy: -172.652 Dist. restrs. and SS energy: 6.330 (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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -2054.201976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.201976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.853573 (E_RNA) where: Base-Base interactions energy: -1509.074 where: short stacking energy: -614.111 Base-Backbone interact. energy: -2.616 local terms energy: -548.163243 where: bonds (distance) C4'-P energy: -86.890 bonds (distance) P-C4' energy: -94.759 flat angles C4'-P-C4' energy: -125.408 flat angles P-C4'-P energy: -66.101 tors. eta vs tors. theta energy: -175.004 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2589.243311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.243311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.687408 (E_RNA) where: Base-Base interactions energy: -1848.045 where: short stacking energy: -758.686 Base-Backbone interact. energy: 0.271 local terms energy: -742.912893 where: bonds (distance) C4'-P energy: -136.264 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -159.612 flat angles P-C4'-P energy: -91.353 tors. eta vs tors. theta energy: -228.590 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2509.908167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.908167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.253738 (E_RNA) where: Base-Base interactions energy: -1797.123 where: short stacking energy: -737.311 Base-Backbone interact. energy: -2.608 local terms energy: -714.523019 where: bonds (distance) C4'-P energy: -119.857 bonds (distance) P-C4' energy: -130.332 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -113.873 tors. eta vs tors. theta energy: -209.082 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2473.990522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.990522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.623196 (E_RNA) where: Base-Base interactions energy: -1771.612 where: short stacking energy: -735.017 Base-Backbone interact. energy: -2.926 local terms energy: -702.085245 where: bonds (distance) C4'-P energy: -112.292 bonds (distance) P-C4' energy: -118.588 flat angles C4'-P-C4' energy: -162.209 flat angles P-C4'-P energy: -97.740 tors. eta vs tors. theta energy: -211.256 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2415.092798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.092798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.977896 (E_RNA) where: Base-Base interactions energy: -1739.191 where: short stacking energy: -709.033 Base-Backbone interact. energy: -3.167 local terms energy: -676.619178 where: bonds (distance) C4'-P energy: -120.271 bonds (distance) P-C4' energy: -125.238 flat angles C4'-P-C4' energy: -135.494 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -203.759 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2322.188165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.188165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.579330 (E_RNA) where: Base-Base interactions energy: -1683.799 where: short stacking energy: -702.038 Base-Backbone interact. energy: -1.755 local terms energy: -643.025703 where: bonds (distance) C4'-P energy: -114.239 bonds (distance) P-C4' energy: -112.674 flat angles C4'-P-C4' energy: -134.960 flat angles P-C4'-P energy: -81.041 tors. eta vs tors. theta energy: -200.112 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2272.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.049949 (E_RNA) where: Base-Base interactions energy: -1631.684 where: short stacking energy: -680.629 Base-Backbone interact. energy: 1.013 local terms energy: -645.379122 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -124.289 flat angles C4'-P-C4' energy: -139.212 flat angles P-C4'-P energy: -90.015 tors. eta vs tors. theta energy: -201.549 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2256.811697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.811697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.120446 (E_RNA) where: Base-Base interactions energy: -1631.940 where: short stacking energy: -676.880 Base-Backbone interact. energy: -2.876 local terms energy: -626.304891 where: bonds (distance) C4'-P energy: -99.848 bonds (distance) P-C4' energy: -114.795 flat angles C4'-P-C4' energy: -133.134 flat angles P-C4'-P energy: -92.646 tors. eta vs tors. theta energy: -185.883 Dist. restrs. and SS energy: 4.309 (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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2128.763833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.763833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.975728 (E_RNA) where: Base-Base interactions energy: -1553.076 where: short stacking energy: -635.390 Base-Backbone interact. energy: -3.286 local terms energy: -576.613349 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -121.862 flat angles C4'-P-C4' energy: -122.540 flat angles P-C4'-P energy: -79.652 tors. eta vs tors. theta energy: -182.370 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2097.747616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.747616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.097629 (E_RNA) where: Base-Base interactions energy: -1534.852 where: short stacking energy: -610.105 Base-Backbone interact. energy: 4.545 local terms energy: -572.790337 where: bonds (distance) C4'-P energy: -90.677 bonds (distance) P-C4' energy: -90.379 flat angles C4'-P-C4' energy: -130.839 flat angles P-C4'-P energy: -82.254 tors. eta vs tors. theta energy: -178.640 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -2054.018431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.018431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.863756 (E_RNA) where: Base-Base interactions energy: -1494.066 where: short stacking energy: -621.547 Base-Backbone interact. energy: -1.207 local terms energy: -566.590575 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -95.915 flat angles C4'-P-C4' energy: -124.152 flat angles P-C4'-P energy: -85.752 tors. eta vs tors. theta energy: -178.423 Dist. restrs. and SS energy: 7.845 (S_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: 347 Temperature: 0.900000 Total energy: -2591.928249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.928249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.439149 (E_RNA) where: Base-Base interactions energy: -1825.251 where: short stacking energy: -753.632 Base-Backbone interact. energy: -2.902 local terms energy: -766.285990 where: bonds (distance) C4'-P energy: -131.652 bonds (distance) P-C4' energy: -142.030 flat angles C4'-P-C4' energy: -163.105 flat angles P-C4'-P energy: -103.879 tors. eta vs tors. theta energy: -225.620 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2489.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.458907 (E_RNA) where: Base-Base interactions energy: -1777.520 where: short stacking energy: -730.328 Base-Backbone interact. energy: -0.201 local terms energy: -715.737593 where: bonds (distance) C4'-P energy: -109.315 bonds (distance) P-C4' energy: -131.415 flat angles C4'-P-C4' energy: -162.168 flat angles P-C4'-P energy: -100.609 tors. eta vs tors. theta energy: -212.231 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2455.696709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.696709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.107256 (E_RNA) where: Base-Base interactions energy: -1777.525 where: short stacking energy: -723.642 Base-Backbone interact. energy: -2.198 local terms energy: -680.384051 where: bonds (distance) C4'-P energy: -122.536 bonds (distance) P-C4' energy: -110.969 flat angles C4'-P-C4' energy: -143.813 flat angles P-C4'-P energy: -87.820 tors. eta vs tors. theta energy: -215.246 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2420.925971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.925971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.913546 (E_RNA) where: Base-Base interactions energy: -1732.257 where: short stacking energy: -708.734 Base-Backbone interact. energy: -2.085 local terms energy: -690.572236 where: bonds (distance) C4'-P energy: -117.612 bonds (distance) P-C4' energy: -126.666 flat angles C4'-P-C4' energy: -136.684 flat angles P-C4'-P energy: -97.108 tors. eta vs tors. theta energy: -212.503 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2333.912783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.912783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.897228 (E_RNA) where: Base-Base interactions energy: -1652.117 where: short stacking energy: -655.862 Base-Backbone interact. energy: -1.757 local terms energy: -682.024011 where: bonds (distance) C4'-P energy: -113.754 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -146.721 flat angles P-C4'-P energy: -102.542 tors. eta vs tors. theta energy: -193.244 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2297.580442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.580442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.012305 (E_RNA) where: Base-Base interactions energy: -1681.857 where: short stacking energy: -689.799 Base-Backbone interact. energy: -1.722 local terms energy: -615.433706 where: bonds (distance) C4'-P energy: -91.741 bonds (distance) P-C4' energy: -107.577 flat angles C4'-P-C4' energy: -129.612 flat angles P-C4'-P energy: -84.275 tors. eta vs tors. theta energy: -202.229 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2230.101104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.101104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.162623 (E_RNA) where: Base-Base interactions energy: -1581.334 where: short stacking energy: -623.555 Base-Backbone interact. energy: -2.204 local terms energy: -650.624410 where: bonds (distance) C4'-P energy: -95.020 bonds (distance) P-C4' energy: -125.747 flat angles C4'-P-C4' energy: -145.226 flat angles P-C4'-P energy: -95.605 tors. eta vs tors. theta energy: -189.027 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2161.806968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.806968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.290612 (E_RNA) where: Base-Base interactions energy: -1550.591 where: short stacking energy: -623.089 Base-Backbone interact. energy: -0.009 local terms energy: -614.689985 where: bonds (distance) C4'-P energy: -103.474 bonds (distance) P-C4' energy: -113.343 flat angles C4'-P-C4' energy: -137.911 flat angles P-C4'-P energy: -81.999 tors. eta vs tors. theta energy: -177.964 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2074.972658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.972658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.796833 (E_RNA) where: Base-Base interactions energy: -1494.954 where: short stacking energy: -603.780 Base-Backbone interact. energy: -3.682 local terms energy: -585.160404 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -103.265 flat angles C4'-P-C4' energy: -138.164 flat angles P-C4'-P energy: -100.467 tors. eta vs tors. theta energy: -171.173 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -2030.266386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.266386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.774148 (E_RNA) where: Base-Base interactions energy: -1456.540 where: short stacking energy: -579.208 Base-Backbone interact. energy: 2.325 local terms energy: -579.559536 where: bonds (distance) C4'-P energy: -80.867 bonds (distance) P-C4' energy: -119.102 flat angles C4'-P-C4' energy: -115.790 flat angles P-C4'-P energy: -83.646 tors. eta vs tors. theta energy: -180.153 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2569.655061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.655061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.123012 (E_RNA) where: Base-Base interactions energy: -1824.551 where: short stacking energy: -757.716 Base-Backbone interact. energy: -1.184 local terms energy: -746.387884 where: bonds (distance) C4'-P energy: -127.672 bonds (distance) P-C4' energy: -133.625 flat angles C4'-P-C4' energy: -153.245 flat angles P-C4'-P energy: -106.000 tors. eta vs tors. theta energy: -225.845 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2479.767962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.767962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.741421 (E_RNA) where: Base-Base interactions energy: -1762.857 where: short stacking energy: -732.307 Base-Backbone interact. energy: -3.021 local terms energy: -716.863318 where: bonds (distance) C4'-P energy: -133.010 bonds (distance) P-C4' energy: -111.116 flat angles C4'-P-C4' energy: -148.645 flat angles P-C4'-P energy: -105.893 tors. eta vs tors. theta energy: -218.199 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2464.443933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.443933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.641509 (E_RNA) where: Base-Base interactions energy: -1779.320 where: short stacking energy: -751.434 Base-Backbone interact. energy: -1.960 local terms energy: -686.361642 where: bonds (distance) C4'-P energy: -120.613 bonds (distance) P-C4' energy: -112.448 flat angles C4'-P-C4' energy: -153.660 flat angles P-C4'-P energy: -88.197 tors. eta vs tors. theta energy: -211.442 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2408.231587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.231587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.125781 (E_RNA) where: Base-Base interactions energy: -1730.430 where: short stacking energy: -699.296 Base-Backbone interact. energy: -2.767 local terms energy: -677.928315 where: bonds (distance) C4'-P energy: -128.490 bonds (distance) P-C4' energy: -102.260 flat angles C4'-P-C4' energy: -148.723 flat angles P-C4'-P energy: -92.979 tors. eta vs tors. theta energy: -205.476 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2356.656962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.656962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.288058 (E_RNA) where: Base-Base interactions energy: -1685.912 where: short stacking energy: -734.261 Base-Backbone interact. energy: -0.912 local terms energy: -673.464351 where: bonds (distance) C4'-P energy: -102.521 bonds (distance) P-C4' energy: -126.509 flat angles C4'-P-C4' energy: -145.950 flat angles P-C4'-P energy: -90.251 tors. eta vs tors. theta energy: -208.234 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2310.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.235140 (E_RNA) where: Base-Base interactions energy: -1674.229 where: short stacking energy: -700.343 Base-Backbone interact. energy: 0.031 local terms energy: -639.036958 where: bonds (distance) C4'-P energy: -90.307 bonds (distance) P-C4' energy: -119.205 flat angles C4'-P-C4' energy: -136.208 flat angles P-C4'-P energy: -88.186 tors. eta vs tors. theta energy: -205.130 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2276.844603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.844603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.601431 (E_RNA) where: Base-Base interactions energy: -1647.446 where: short stacking energy: -694.900 Base-Backbone interact. energy: -1.491 local terms energy: -632.664129 where: bonds (distance) C4'-P energy: -107.191 bonds (distance) P-C4' energy: -108.747 flat angles C4'-P-C4' energy: -134.151 flat angles P-C4'-P energy: -86.076 tors. eta vs tors. theta energy: -196.499 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2131.650721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.650721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.180022 (E_RNA) where: Base-Base interactions energy: -1550.989 where: short stacking energy: -611.276 Base-Backbone interact. energy: -1.640 local terms energy: -581.551482 where: bonds (distance) C4'-P energy: -114.925 bonds (distance) P-C4' energy: -93.835 flat angles C4'-P-C4' energy: -123.449 flat angles P-C4'-P energy: -72.691 tors. eta vs tors. theta energy: -176.652 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -2096.553486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.553486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.115750 (E_RNA) where: Base-Base interactions energy: -1543.513 where: short stacking energy: -644.484 Base-Backbone interact. energy: 2.651 local terms energy: -566.253988 where: bonds (distance) C4'-P energy: -86.214 bonds (distance) P-C4' energy: -107.952 flat angles C4'-P-C4' energy: -120.486 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: -184.331 Dist. restrs. and SS energy: 10.562 (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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -2036.643177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.643177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.798101 (E_RNA) where: Base-Base interactions energy: -1498.525 where: short stacking energy: -609.161 Base-Backbone interact. energy: 6.121 local terms energy: -549.394261 where: bonds (distance) C4'-P energy: -85.612 bonds (distance) P-C4' energy: -91.652 flat angles C4'-P-C4' energy: -134.483 flat angles P-C4'-P energy: -67.535 tors. eta vs tors. theta energy: -170.113 Dist. restrs. and SS energy: 5.155 (S_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: 349 Temperature: 0.900000 Total energy: -2559.931460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.931460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.963183 (E_RNA) where: Base-Base interactions energy: -1817.618 where: short stacking energy: -732.640 Base-Backbone interact. energy: -2.767 local terms energy: -742.578438 where: bonds (distance) C4'-P energy: -127.307 bonds (distance) P-C4' energy: -136.077 flat angles C4'-P-C4' energy: -149.640 flat angles P-C4'-P energy: -103.241 tors. eta vs tors. theta energy: -226.313 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2530.933965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.933965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.730796 (E_RNA) where: Base-Base interactions energy: -1817.576 where: short stacking energy: -754.462 Base-Backbone interact. energy: -1.883 local terms energy: -713.271092 where: bonds (distance) C4'-P energy: -122.108 bonds (distance) P-C4' energy: -129.952 flat angles C4'-P-C4' energy: -151.877 flat angles P-C4'-P energy: -100.101 tors. eta vs tors. theta energy: -209.233 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2444.054892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.054892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.046958 (E_RNA) where: Base-Base interactions energy: -1742.749 where: short stacking energy: -718.986 Base-Backbone interact. energy: -2.149 local terms energy: -701.149736 where: bonds (distance) C4'-P energy: -125.413 bonds (distance) P-C4' energy: -115.878 flat angles C4'-P-C4' energy: -144.287 flat angles P-C4'-P energy: -105.657 tors. eta vs tors. theta energy: -209.915 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2425.509528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.509528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.438114 (E_RNA) where: Base-Base interactions energy: -1763.509 where: short stacking energy: -732.917 Base-Backbone interact. energy: -2.707 local terms energy: -661.221991 where: bonds (distance) C4'-P energy: -107.678 bonds (distance) P-C4' energy: -125.164 flat angles C4'-P-C4' energy: -129.397 flat angles P-C4'-P energy: -90.407 tors. eta vs tors. theta energy: -208.576 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2363.876094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.876094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.864632 (E_RNA) where: Base-Base interactions energy: -1686.531 where: short stacking energy: -698.298 Base-Backbone interact. energy: -2.168 local terms energy: -679.166028 where: bonds (distance) C4'-P energy: -131.609 bonds (distance) P-C4' energy: -110.911 flat angles C4'-P-C4' energy: -141.980 flat angles P-C4'-P energy: -80.051 tors. eta vs tors. theta energy: -214.615 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2273.633805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.633805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.191356 (E_RNA) where: Base-Base interactions energy: -1637.954 where: short stacking energy: -687.647 Base-Backbone interact. energy: -2.151 local terms energy: -637.086503 where: bonds (distance) C4'-P energy: -111.052 bonds (distance) P-C4' energy: -95.592 flat angles C4'-P-C4' energy: -132.722 flat angles P-C4'-P energy: -93.424 tors. eta vs tors. theta energy: -204.297 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2273.296667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.296667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.786673 (E_RNA) where: Base-Base interactions energy: -1626.112 where: short stacking energy: -697.115 Base-Backbone interact. energy: 0.156 local terms energy: -653.831298 where: bonds (distance) C4'-P energy: -110.937 bonds (distance) P-C4' energy: -106.401 flat angles C4'-P-C4' energy: -138.828 flat angles P-C4'-P energy: -95.581 tors. eta vs tors. theta energy: -202.084 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2184.775712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.653423 (E_RNA) where: Base-Base interactions energy: -1574.358 where: short stacking energy: -651.014 Base-Backbone interact. energy: 1.090 local terms energy: -616.385590 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -111.575 flat angles C4'-P-C4' energy: -122.051 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -201.782 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2065.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.861918 (E_RNA) where: Base-Base interactions energy: -1522.337 where: short stacking energy: -618.288 Base-Backbone interact. energy: 0.016 local terms energy: -547.541170 where: bonds (distance) C4'-P energy: -86.817 bonds (distance) P-C4' energy: -104.504 flat angles C4'-P-C4' energy: -120.429 flat angles P-C4'-P energy: -69.826 tors. eta vs tors. theta energy: -165.965 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -2054.760729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.760729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.660226 (E_RNA) where: Base-Base interactions energy: -1514.824 where: short stacking energy: -615.643 Base-Backbone interact. energy: -0.384 local terms energy: -548.451953 where: bonds (distance) C4'-P energy: -87.289 bonds (distance) P-C4' energy: -98.143 flat angles C4'-P-C4' energy: -119.829 flat angles P-C4'-P energy: -63.976 tors. eta vs tors. theta energy: -179.215 Dist. restrs. and SS energy: 8.899 (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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2574.964565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.964565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.192801 (E_RNA) where: Base-Base interactions energy: -1855.253 where: short stacking energy: -756.702 Base-Backbone interact. energy: -3.654 local terms energy: -721.285090 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -117.237 flat angles C4'-P-C4' energy: -148.068 flat angles P-C4'-P energy: -102.921 tors. eta vs tors. theta energy: -223.667 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2511.847535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.847535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.027013 (E_RNA) where: Base-Base interactions energy: -1791.059 where: short stacking energy: -741.601 Base-Backbone interact. energy: -2.732 local terms energy: -720.235615 where: bonds (distance) C4'-P energy: -123.560 bonds (distance) P-C4' energy: -129.782 flat angles C4'-P-C4' energy: -157.186 flat angles P-C4'-P energy: -100.044 tors. eta vs tors. theta energy: -209.663 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2444.868543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.868543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.970201 (E_RNA) where: Base-Base interactions energy: -1768.019 where: short stacking energy: -728.200 Base-Backbone interact. energy: -3.246 local terms energy: -676.705466 where: bonds (distance) C4'-P energy: -100.214 bonds (distance) P-C4' energy: -136.399 flat angles C4'-P-C4' energy: -147.143 flat angles P-C4'-P energy: -83.249 tors. eta vs tors. theta energy: -209.700 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2420.846630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.846630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.034125 (E_RNA) where: Base-Base interactions energy: -1743.658 where: short stacking energy: -708.989 Base-Backbone interact. energy: -2.444 local terms energy: -676.932408 where: bonds (distance) C4'-P energy: -122.127 bonds (distance) P-C4' energy: -119.156 flat angles C4'-P-C4' energy: -148.309 flat angles P-C4'-P energy: -93.018 tors. eta vs tors. theta energy: -194.322 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2351.931005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.931005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.548725 (E_RNA) where: Base-Base interactions energy: -1674.386 where: short stacking energy: -691.098 Base-Backbone interact. energy: 1.332 local terms energy: -682.494779 where: bonds (distance) C4'-P energy: -119.168 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -135.383 flat angles P-C4'-P energy: -104.860 tors. eta vs tors. theta energy: -213.145 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2351.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.103172 (E_RNA) where: Base-Base interactions energy: -1692.367 where: short stacking energy: -699.450 Base-Backbone interact. energy: -1.898 local terms energy: -660.837823 where: bonds (distance) C4'-P energy: -104.478 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -140.224 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -205.604 Dist. restrs. and SS energy: 3.468 (S_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: 350 Temperature: 1.200000 Total energy: -2215.495576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.495576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.073403 (E_RNA) where: Base-Base interactions energy: -1605.058 where: short stacking energy: -654.930 Base-Backbone interact. energy: -1.615 local terms energy: -614.399673 where: bonds (distance) C4'-P energy: -102.191 bonds (distance) P-C4' energy: -110.581 flat angles C4'-P-C4' energy: -123.304 flat angles P-C4'-P energy: -86.760 tors. eta vs tors. theta energy: -191.564 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2183.429302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.429302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.644832 (E_RNA) where: Base-Base interactions energy: -1592.003 where: short stacking energy: -654.617 Base-Backbone interact. energy: -1.352 local terms energy: -596.290162 where: bonds (distance) C4'-P energy: -92.999 bonds (distance) P-C4' energy: -95.423 flat angles C4'-P-C4' energy: -133.074 flat angles P-C4'-P energy: -75.737 tors. eta vs tors. theta energy: -199.057 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2102.330946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.330946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.045742 (E_RNA) where: Base-Base interactions energy: -1503.179 where: short stacking energy: -622.337 Base-Backbone interact. energy: 3.858 local terms energy: -611.724140 where: bonds (distance) C4'-P energy: -109.700 bonds (distance) P-C4' energy: -111.123 flat angles C4'-P-C4' energy: -131.667 flat angles P-C4'-P energy: -85.268 tors. eta vs tors. theta energy: -173.967 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -2002.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.560793 (E_RNA) where: Base-Base interactions energy: -1477.179 where: short stacking energy: -602.175 Base-Backbone interact. energy: -5.057 local terms energy: -526.325057 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -91.682 flat angles C4'-P-C4' energy: -118.461 flat angles P-C4'-P energy: -79.495 tors. eta vs tors. theta energy: -155.126 Dist. restrs. and SS energy: 6.071 (S_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: 351 Temperature: 0.900000 Total energy: -2590.292747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.292747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.839762 (E_RNA) where: Base-Base interactions energy: -1850.826 where: short stacking energy: -772.479 Base-Backbone interact. energy: -3.000 local terms energy: -740.013656 where: bonds (distance) C4'-P energy: -119.358 bonds (distance) P-C4' energy: -136.473 flat angles C4'-P-C4' energy: -146.278 flat angles P-C4'-P energy: -109.281 tors. eta vs tors. theta energy: -228.624 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2501.681045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.681045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.858528 (E_RNA) where: Base-Base interactions energy: -1776.295 where: short stacking energy: -729.674 Base-Backbone interact. energy: 0.288 local terms energy: -728.851190 where: bonds (distance) C4'-P energy: -118.374 bonds (distance) P-C4' energy: -138.275 flat angles C4'-P-C4' energy: -146.706 flat angles P-C4'-P energy: -109.808 tors. eta vs tors. theta energy: -215.689 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2438.090979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.090979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.261781 (E_RNA) where: Base-Base interactions energy: -1729.779 where: short stacking energy: -721.105 Base-Backbone interact. energy: -2.679 local terms energy: -709.803074 where: bonds (distance) C4'-P energy: -113.187 bonds (distance) P-C4' energy: -131.579 flat angles C4'-P-C4' energy: -151.539 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -214.075 Dist. restrs. and SS energy: 4.171 (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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2383.741952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.741952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.333056 (E_RNA) where: Base-Base interactions energy: -1685.365 where: short stacking energy: -676.721 Base-Backbone interact. energy: -1.403 local terms energy: -700.565166 where: bonds (distance) C4'-P energy: -126.448 bonds (distance) P-C4' energy: -125.642 flat angles C4'-P-C4' energy: -140.937 flat angles P-C4'-P energy: -99.458 tors. eta vs tors. theta energy: -208.081 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2373.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.061894 (E_RNA) where: Base-Base interactions energy: -1712.725 where: short stacking energy: -690.127 Base-Backbone interact. energy: 1.545 local terms energy: -664.881762 where: bonds (distance) C4'-P energy: -118.572 bonds (distance) P-C4' energy: -126.808 flat angles C4'-P-C4' energy: -133.801 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -195.835 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2276.438199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.438199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.664571 (E_RNA) where: Base-Base interactions energy: -1664.298 where: short stacking energy: -697.622 Base-Backbone interact. energy: -2.209 local terms energy: -613.157562 where: bonds (distance) C4'-P energy: -101.307 bonds (distance) P-C4' energy: -110.198 flat angles C4'-P-C4' energy: -131.025 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -192.989 Dist. restrs. and SS energy: 3.226 (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: 351 Temperature: 1.200000 Total energy: -2207.829348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.829348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.491598 (E_RNA) where: Base-Base interactions energy: -1564.114 where: short stacking energy: -619.475 Base-Backbone interact. energy: 4.992 local terms energy: -651.369841 where: bonds (distance) C4'-P energy: -117.137 bonds (distance) P-C4' energy: -121.219 flat angles C4'-P-C4' energy: -136.815 flat angles P-C4'-P energy: -101.303 tors. eta vs tors. theta energy: -174.896 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2137.560825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.560825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.880008 (E_RNA) where: Base-Base interactions energy: -1557.438 where: short stacking energy: -638.610 Base-Backbone interact. energy: -3.369 local terms energy: -582.073968 where: bonds (distance) C4'-P energy: -89.117 bonds (distance) P-C4' energy: -109.925 flat angles C4'-P-C4' energy: -120.252 flat angles P-C4'-P energy: -69.629 tors. eta vs tors. theta energy: -193.150 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2068.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.781117 (E_RNA) where: Base-Base interactions energy: -1481.185 where: short stacking energy: -595.713 Base-Backbone interact. energy: -1.557 local terms energy: -592.038640 where: bonds (distance) C4'-P energy: -111.470 bonds (distance) P-C4' energy: -109.349 flat angles C4'-P-C4' energy: -125.434 flat angles P-C4'-P energy: -83.078 tors. eta vs tors. theta energy: -162.708 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1978.495677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.495677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.427721 (E_RNA) where: Base-Base interactions energy: -1449.597 where: short stacking energy: -572.973 Base-Backbone interact. energy: -1.711 local terms energy: -535.120384 where: bonds (distance) C4'-P energy: -89.650 bonds (distance) P-C4' energy: -105.619 flat angles C4'-P-C4' energy: -107.306 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -155.941 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2574.054971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.054971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.848852 (E_RNA) where: Base-Base interactions energy: -1826.602 where: short stacking energy: -757.762 Base-Backbone interact. energy: -1.716 local terms energy: -747.531224 where: bonds (distance) C4'-P energy: -134.915 bonds (distance) P-C4' energy: -129.584 flat angles C4'-P-C4' energy: -156.415 flat angles P-C4'-P energy: -97.923 tors. eta vs tors. theta energy: -228.693 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2520.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.620152 (E_RNA) where: Base-Base interactions energy: -1792.109 where: short stacking energy: -729.189 Base-Backbone interact. energy: -0.635 local terms energy: -729.875972 where: bonds (distance) C4'-P energy: -131.704 bonds (distance) P-C4' energy: -128.867 flat angles C4'-P-C4' energy: -156.457 flat angles P-C4'-P energy: -98.505 tors. eta vs tors. theta energy: -214.344 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2445.927360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.927360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.059030 (E_RNA) where: Base-Base interactions energy: -1746.335 where: short stacking energy: -717.290 Base-Backbone interact. energy: -2.263 local terms energy: -700.461378 where: bonds (distance) C4'-P energy: -120.591 bonds (distance) P-C4' energy: -132.979 flat angles C4'-P-C4' energy: -150.733 flat angles P-C4'-P energy: -88.684 tors. eta vs tors. theta energy: -207.473 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2372.690371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.690371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.177735 (E_RNA) where: Base-Base interactions energy: -1730.624 where: short stacking energy: -726.143 Base-Backbone interact. energy: -2.669 local terms energy: -642.884582 where: bonds (distance) C4'-P energy: -106.015 bonds (distance) P-C4' energy: -108.606 flat angles C4'-P-C4' energy: -144.072 flat angles P-C4'-P energy: -77.420 tors. eta vs tors. theta energy: -206.772 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2360.963766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.963766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.473573 (E_RNA) where: Base-Base interactions energy: -1707.106 where: short stacking energy: -701.308 Base-Backbone interact. energy: -3.635 local terms energy: -652.732891 where: bonds (distance) C4'-P energy: -112.442 bonds (distance) P-C4' energy: -106.143 flat angles C4'-P-C4' energy: -139.026 flat angles P-C4'-P energy: -91.910 tors. eta vs tors. theta energy: -203.212 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2319.138271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.138271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.430238 (E_RNA) where: Base-Base interactions energy: -1666.632 where: short stacking energy: -694.510 Base-Backbone interact. energy: 1.995 local terms energy: -657.793182 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -123.496 flat angles C4'-P-C4' energy: -130.514 flat angles P-C4'-P energy: -87.098 tors. eta vs tors. theta energy: -200.314 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2238.575588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.575588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.609195 (E_RNA) where: Base-Base interactions energy: -1639.731 where: short stacking energy: -670.255 Base-Backbone interact. energy: -2.553 local terms energy: -600.324865 where: bonds (distance) C4'-P energy: -90.269 bonds (distance) P-C4' energy: -108.217 flat angles C4'-P-C4' energy: -134.934 flat angles P-C4'-P energy: -74.384 tors. eta vs tors. theta energy: -192.520 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2171.855002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.855002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.487300 (E_RNA) where: Base-Base interactions energy: -1568.883 where: short stacking energy: -643.996 Base-Backbone interact. energy: 0.684 local terms energy: -608.287919 where: bonds (distance) C4'-P energy: -107.998 bonds (distance) P-C4' energy: -108.278 flat angles C4'-P-C4' energy: -123.245 flat angles P-C4'-P energy: -82.362 tors. eta vs tors. theta energy: -186.405 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2060.823894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.823894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.846598 (E_RNA) where: Base-Base interactions energy: -1511.712 where: short stacking energy: -623.683 Base-Backbone interact. energy: -2.270 local terms energy: -552.865426 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -101.522 flat angles C4'-P-C4' energy: -125.881 flat angles P-C4'-P energy: -60.581 tors. eta vs tors. theta energy: -170.745 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1925.419634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.419634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.422094 (E_RNA) where: Base-Base interactions energy: -1434.689 where: short stacking energy: -541.180 Base-Backbone interact. energy: 1.325 local terms energy: -501.057796 where: bonds (distance) C4'-P energy: -91.546 bonds (distance) P-C4' energy: -101.341 flat angles C4'-P-C4' energy: -106.423 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -149.739 Dist. restrs. and SS energy: 9.002 (S_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: 353 Temperature: 0.900000 Total energy: -2572.267672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.267672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.890893 (E_RNA) where: Base-Base interactions energy: -1843.197 where: short stacking energy: -784.848 Base-Backbone interact. energy: -3.633 local terms energy: -727.060622 where: bonds (distance) C4'-P energy: -124.588 bonds (distance) P-C4' energy: -127.519 flat angles C4'-P-C4' energy: -154.389 flat angles P-C4'-P energy: -101.060 tors. eta vs tors. theta energy: -219.504 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2527.627463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.627463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.611113 (E_RNA) where: Base-Base interactions energy: -1804.157 where: short stacking energy: -747.495 Base-Backbone interact. energy: -1.405 local terms energy: -725.048629 where: bonds (distance) C4'-P energy: -126.524 bonds (distance) P-C4' energy: -128.851 flat angles C4'-P-C4' energy: -149.619 flat angles P-C4'-P energy: -103.600 tors. eta vs tors. theta energy: -216.454 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2481.630229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.504264 (E_RNA) where: Base-Base interactions energy: -1769.415 where: short stacking energy: -733.756 Base-Backbone interact. energy: 0.372 local terms energy: -714.460500 where: bonds (distance) C4'-P energy: -127.454 bonds (distance) P-C4' energy: -129.919 flat angles C4'-P-C4' energy: -148.057 flat angles P-C4'-P energy: -90.332 tors. eta vs tors. theta energy: -218.698 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2384.122623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.122623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.010667 (E_RNA) where: Base-Base interactions energy: -1721.083 where: short stacking energy: -700.458 Base-Backbone interact. energy: -3.885 local terms energy: -663.042702 where: bonds (distance) C4'-P energy: -113.781 bonds (distance) P-C4' energy: -115.961 flat angles C4'-P-C4' energy: -139.576 flat angles P-C4'-P energy: -91.370 tors. eta vs tors. theta energy: -202.354 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2381.646301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.646301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.378573 (E_RNA) where: Base-Base interactions energy: -1716.068 where: short stacking energy: -677.475 Base-Backbone interact. energy: -0.685 local terms energy: -668.625998 where: bonds (distance) C4'-P energy: -113.972 bonds (distance) P-C4' energy: -110.733 flat angles C4'-P-C4' energy: -142.322 flat angles P-C4'-P energy: -97.516 tors. eta vs tors. theta energy: -204.084 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2294.004884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.004884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.210943 (E_RNA) where: Base-Base interactions energy: -1650.292 where: short stacking energy: -691.696 Base-Backbone interact. energy: -0.702 local terms energy: -646.217129 where: bonds (distance) C4'-P energy: -100.501 bonds (distance) P-C4' energy: -105.713 flat angles C4'-P-C4' energy: -148.961 flat angles P-C4'-P energy: -87.092 tors. eta vs tors. theta energy: -203.950 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2226.592431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.964364 (E_RNA) where: Base-Base interactions energy: -1586.375 where: short stacking energy: -655.125 Base-Backbone interact. energy: 0.336 local terms energy: -643.924845 where: bonds (distance) C4'-P energy: -102.763 bonds (distance) P-C4' energy: -118.331 flat angles C4'-P-C4' energy: -133.008 flat angles P-C4'-P energy: -91.906 tors. eta vs tors. theta energy: -197.917 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2148.274122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.274122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.368467 (E_RNA) where: Base-Base interactions energy: -1567.462 where: short stacking energy: -641.418 Base-Backbone interact. energy: -2.870 local terms energy: -582.036412 where: bonds (distance) C4'-P energy: -103.335 bonds (distance) P-C4' energy: -87.207 flat angles C4'-P-C4' energy: -129.069 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -188.632 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2105.866977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.866977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.595987 (E_RNA) where: Base-Base interactions energy: -1524.718 where: short stacking energy: -612.372 Base-Backbone interact. energy: -3.810 local terms energy: -584.068328 where: bonds (distance) C4'-P energy: -90.770 bonds (distance) P-C4' energy: -100.577 flat angles C4'-P-C4' energy: -132.989 flat angles P-C4'-P energy: -78.794 tors. eta vs tors. theta energy: -180.939 Dist. restrs. and SS energy: 6.729 (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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1988.352115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.352115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.883059 (E_RNA) where: Base-Base interactions energy: -1484.939 where: short stacking energy: -575.293 Base-Backbone interact. energy: 1.875 local terms energy: -514.819763 where: bonds (distance) C4'-P energy: -88.280 bonds (distance) P-C4' energy: -88.703 flat angles C4'-P-C4' energy: -117.153 flat angles P-C4'-P energy: -61.940 tors. eta vs tors. theta energy: -158.743 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2573.031815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.031815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.380758 (E_RNA) where: Base-Base interactions energy: -1821.708 where: short stacking energy: -766.435 Base-Backbone interact. energy: 0.606 local terms energy: -754.278379 where: bonds (distance) C4'-P energy: -136.430 bonds (distance) P-C4' energy: -133.263 flat angles C4'-P-C4' energy: -152.145 flat angles P-C4'-P energy: -99.381 tors. eta vs tors. theta energy: -233.060 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2523.610239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.610239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.253214 (E_RNA) where: Base-Base interactions energy: -1797.677 where: short stacking energy: -743.952 Base-Backbone interact. energy: -2.382 local terms energy: -726.193702 where: bonds (distance) C4'-P energy: -132.826 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -152.126 flat angles P-C4'-P energy: -103.929 tors. eta vs tors. theta energy: -213.537 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2474.106075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.106075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.988485 (E_RNA) where: Base-Base interactions energy: -1767.120 where: short stacking energy: -732.530 Base-Backbone interact. energy: -3.699 local terms energy: -706.169062 where: bonds (distance) C4'-P energy: -120.210 bonds (distance) P-C4' energy: -130.642 flat angles C4'-P-C4' energy: -144.850 flat angles P-C4'-P energy: -97.110 tors. eta vs tors. theta energy: -213.357 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2379.652424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.652424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.480408 (E_RNA) where: Base-Base interactions energy: -1721.622 where: short stacking energy: -699.300 Base-Backbone interact. energy: -2.526 local terms energy: -660.332601 where: bonds (distance) C4'-P energy: -119.230 bonds (distance) P-C4' energy: -116.663 flat angles C4'-P-C4' energy: -136.879 flat angles P-C4'-P energy: -87.498 tors. eta vs tors. theta energy: -200.062 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2389.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.396828 (E_RNA) where: Base-Base interactions energy: -1727.023 where: short stacking energy: -700.593 Base-Backbone interact. energy: -1.241 local terms energy: -665.132422 where: bonds (distance) C4'-P energy: -118.281 bonds (distance) P-C4' energy: -121.125 flat angles C4'-P-C4' energy: -137.056 flat angles P-C4'-P energy: -85.457 tors. eta vs tors. theta energy: -203.215 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2299.014438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.014438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.602395 (E_RNA) where: Base-Base interactions energy: -1649.672 where: short stacking energy: -662.617 Base-Backbone interact. energy: -3.090 local terms energy: -649.840590 where: bonds (distance) C4'-P energy: -114.181 bonds (distance) P-C4' energy: -119.786 flat angles C4'-P-C4' energy: -130.021 flat angles P-C4'-P energy: -85.587 tors. eta vs tors. theta energy: -200.265 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2219.320568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.320568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.282671 (E_RNA) where: Base-Base interactions energy: -1599.117 where: short stacking energy: -666.598 Base-Backbone interact. energy: -1.268 local terms energy: -622.897536 where: bonds (distance) C4'-P energy: -110.351 bonds (distance) P-C4' energy: -116.717 flat angles C4'-P-C4' energy: -131.143 flat angles P-C4'-P energy: -71.484 tors. eta vs tors. theta energy: -193.202 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2179.423004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.423004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.719482 (E_RNA) where: Base-Base interactions energy: -1574.705 where: short stacking energy: -659.436 Base-Backbone interact. energy: -0.535 local terms energy: -610.479677 where: bonds (distance) C4'-P energy: -100.666 bonds (distance) P-C4' energy: -97.591 flat angles C4'-P-C4' energy: -135.901 flat angles P-C4'-P energy: -85.513 tors. eta vs tors. theta energy: -190.810 Dist. restrs. and SS energy: 6.296 (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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2069.023233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.023233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.562192 (E_RNA) where: Base-Base interactions energy: -1497.203 where: short stacking energy: -599.050 Base-Backbone interact. energy: -2.302 local terms energy: -572.057840 where: bonds (distance) C4'-P energy: -114.432 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -120.504 flat angles P-C4'-P energy: -81.272 tors. eta vs tors. theta energy: -165.664 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1962.453928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.453928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.421715 (E_RNA) where: Base-Base interactions energy: -1445.549 where: short stacking energy: -583.482 Base-Backbone interact. energy: -1.884 local terms energy: -522.989001 where: bonds (distance) C4'-P energy: -97.724 bonds (distance) P-C4' energy: -89.863 flat angles C4'-P-C4' energy: -123.071 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -159.655 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2573.005220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.005220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.738701 (E_RNA) where: Base-Base interactions energy: -1823.316 where: short stacking energy: -751.119 Base-Backbone interact. energy: -3.746 local terms energy: -748.677264 where: bonds (distance) C4'-P energy: -133.020 bonds (distance) P-C4' energy: -134.066 flat angles C4'-P-C4' energy: -146.312 flat angles P-C4'-P energy: -114.065 tors. eta vs tors. theta energy: -221.214 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2514.119840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.119840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.733870 (E_RNA) where: Base-Base interactions energy: -1809.875 where: short stacking energy: -744.339 Base-Backbone interact. energy: -1.208 local terms energy: -706.650258 where: bonds (distance) C4'-P energy: -116.103 bonds (distance) P-C4' energy: -132.423 flat angles C4'-P-C4' energy: -146.566 flat angles P-C4'-P energy: -100.184 tors. eta vs tors. theta energy: -211.373 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2477.140794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.140794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.958569 (E_RNA) where: Base-Base interactions energy: -1778.394 where: short stacking energy: -735.981 Base-Backbone interact. energy: -0.752 local terms energy: -700.812646 where: bonds (distance) C4'-P energy: -116.904 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -152.156 flat angles P-C4'-P energy: -105.087 tors. eta vs tors. theta energy: -219.218 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2414.755054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.755054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.589017 (E_RNA) where: Base-Base interactions energy: -1688.589 where: short stacking energy: -703.688 Base-Backbone interact. energy: -3.259 local terms energy: -726.741097 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -134.323 flat angles C4'-P-C4' energy: -151.574 flat angles P-C4'-P energy: -98.989 tors. eta vs tors. theta energy: -214.476 Dist. restrs. and SS energy: 3.834 (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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2346.958393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.958393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.446950 (E_RNA) where: Base-Base interactions energy: -1696.212 where: short stacking energy: -692.472 Base-Backbone interact. energy: -0.884 local terms energy: -655.351550 where: bonds (distance) C4'-P energy: -109.573 bonds (distance) P-C4' energy: -127.240 flat angles C4'-P-C4' energy: -140.814 flat angles P-C4'-P energy: -75.228 tors. eta vs tors. theta energy: -202.497 Dist. restrs. and SS energy: 5.489 (S_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: -2296.630988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.630988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.383892 (E_RNA) where: Base-Base interactions energy: -1658.355 where: short stacking energy: -679.494 Base-Backbone interact. energy: -2.505 local terms energy: -638.524091 where: bonds (distance) C4'-P energy: -111.764 bonds (distance) P-C4' energy: -109.884 flat angles C4'-P-C4' energy: -138.262 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -192.519 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2207.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.861792 (E_RNA) where: Base-Base interactions energy: -1594.571 where: short stacking energy: -650.237 Base-Backbone interact. energy: -1.815 local terms energy: -615.476169 where: bonds (distance) C4'-P energy: -109.334 bonds (distance) P-C4' energy: -105.520 flat angles C4'-P-C4' energy: -126.929 flat angles P-C4'-P energy: -88.556 tors. eta vs tors. theta energy: -185.136 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2189.056681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.056681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.804520 (E_RNA) where: Base-Base interactions energy: -1555.173 where: short stacking energy: -623.113 Base-Backbone interact. energy: -0.639 local terms energy: -642.992552 where: bonds (distance) C4'-P energy: -123.992 bonds (distance) P-C4' energy: -119.561 flat angles C4'-P-C4' energy: -131.539 flat angles P-C4'-P energy: -72.499 tors. eta vs tors. theta energy: -195.402 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2104.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.563583 (E_RNA) where: Base-Base interactions energy: -1524.893 where: short stacking energy: -633.864 Base-Backbone interact. energy: -0.435 local terms energy: -585.235471 where: bonds (distance) C4'-P energy: -99.005 bonds (distance) P-C4' energy: -102.226 flat angles C4'-P-C4' energy: -131.362 flat angles P-C4'-P energy: -72.491 tors. eta vs tors. theta energy: -180.151 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -2001.335414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.335414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.958947 (E_RNA) where: Base-Base interactions energy: -1452.755 where: short stacking energy: -584.149 Base-Backbone interact. energy: -1.775 local terms energy: -557.429063 where: bonds (distance) C4'-P energy: -84.157 bonds (distance) P-C4' energy: -117.872 flat angles C4'-P-C4' energy: -125.233 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -172.522 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2547.362272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.362272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.459482 (E_RNA) where: Base-Base interactions energy: -1816.476 where: short stacking energy: -729.390 Base-Backbone interact. energy: -1.966 local terms energy: -733.017255 where: bonds (distance) C4'-P energy: -131.390 bonds (distance) P-C4' energy: -123.571 flat angles C4'-P-C4' energy: -153.556 flat angles P-C4'-P energy: -105.315 tors. eta vs tors. theta energy: -219.185 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2563.888471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.888471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.070951 (E_RNA) where: Base-Base interactions energy: -1833.070 where: short stacking energy: -770.597 Base-Backbone interact. energy: -0.401 local terms energy: -732.600450 where: bonds (distance) C4'-P energy: -134.554 bonds (distance) P-C4' energy: -127.572 flat angles C4'-P-C4' energy: -140.190 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -226.140 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2486.343947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.343947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.688789 (E_RNA) where: Base-Base interactions energy: -1778.961 where: short stacking energy: -755.402 Base-Backbone interact. energy: -4.067 local terms energy: -705.661082 where: bonds (distance) C4'-P energy: -117.975 bonds (distance) P-C4' energy: -122.787 flat angles C4'-P-C4' energy: -148.952 flat angles P-C4'-P energy: -94.408 tors. eta vs tors. theta energy: -221.538 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2416.279143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.279143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.139261 (E_RNA) where: Base-Base interactions energy: -1710.530 where: short stacking energy: -701.904 Base-Backbone interact. energy: -2.267 local terms energy: -706.342625 where: bonds (distance) C4'-P energy: -119.621 bonds (distance) P-C4' energy: -121.157 flat angles C4'-P-C4' energy: -153.016 flat angles P-C4'-P energy: -100.823 tors. eta vs tors. theta energy: -211.726 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2377.250087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.250087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.791985 (E_RNA) where: Base-Base interactions energy: -1728.893 where: short stacking energy: -697.967 Base-Backbone interact. energy: -1.735 local terms energy: -648.164020 where: bonds (distance) C4'-P energy: -111.248 bonds (distance) P-C4' energy: -107.382 flat angles C4'-P-C4' energy: -138.155 flat angles P-C4'-P energy: -92.590 tors. eta vs tors. theta energy: -198.788 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2319.035197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.035197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.721483 (E_RNA) where: Base-Base interactions energy: -1665.319 where: short stacking energy: -706.970 Base-Backbone interact. energy: -0.708 local terms energy: -657.694849 where: bonds (distance) C4'-P energy: -98.572 bonds (distance) P-C4' energy: -117.679 flat angles C4'-P-C4' energy: -135.969 flat angles P-C4'-P energy: -93.873 tors. eta vs tors. theta energy: -211.602 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2199.392013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.392013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.339815 (E_RNA) where: Base-Base interactions energy: -1594.945 where: short stacking energy: -654.789 Base-Backbone interact. energy: 3.445 local terms energy: -610.838971 where: bonds (distance) C4'-P energy: -103.098 bonds (distance) P-C4' energy: -111.590 flat angles C4'-P-C4' energy: -129.635 flat angles P-C4'-P energy: -86.222 tors. eta vs tors. theta energy: -180.294 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2202.480287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.480287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.892014 (E_RNA) where: Base-Base interactions energy: -1595.009 where: short stacking energy: -662.226 Base-Backbone interact. energy: 0.659 local terms energy: -610.541181 where: bonds (distance) C4'-P energy: -89.888 bonds (distance) P-C4' energy: -105.122 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -87.830 tors. eta vs tors. theta energy: -190.984 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2082.359849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.359849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.548605 (E_RNA) where: Base-Base interactions energy: -1506.511 where: short stacking energy: -608.995 Base-Backbone interact. energy: -3.609 local terms energy: -581.427794 where: bonds (distance) C4'-P energy: -111.447 bonds (distance) P-C4' energy: -100.499 flat angles C4'-P-C4' energy: -125.099 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -170.668 Dist. restrs. and SS energy: 9.189 (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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1941.785680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.785680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.071669 (E_RNA) where: Base-Base interactions energy: -1426.035 where: short stacking energy: -576.822 Base-Backbone interact. energy: -0.522 local terms energy: -531.514382 where: bonds (distance) C4'-P energy: -81.356 bonds (distance) P-C4' energy: -92.411 flat angles C4'-P-C4' energy: -119.412 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -169.332 Dist. restrs. and SS energy: 16.286 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2584.340525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.340525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.764997 (E_RNA) where: Base-Base interactions energy: -1867.354 where: short stacking energy: -766.059 Base-Backbone interact. energy: -2.533 local terms energy: -718.878618 where: bonds (distance) C4'-P energy: -123.182 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -144.959 flat angles P-C4'-P energy: -100.742 tors. eta vs tors. theta energy: -221.977 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2547.562142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.562142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.140349 (E_RNA) where: Base-Base interactions energy: -1815.995 where: short stacking energy: -751.603 Base-Backbone interact. energy: -3.913 local terms energy: -729.232333 where: bonds (distance) C4'-P energy: -122.243 bonds (distance) P-C4' energy: -127.327 flat angles C4'-P-C4' energy: -156.834 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -223.064 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2468.436713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.843901 (E_RNA) where: Base-Base interactions energy: -1791.133 where: short stacking energy: -740.689 Base-Backbone interact. energy: -1.495 local terms energy: -678.215803 where: bonds (distance) C4'-P energy: -99.612 bonds (distance) P-C4' energy: -115.356 flat angles C4'-P-C4' energy: -148.090 flat angles P-C4'-P energy: -102.198 tors. eta vs tors. theta energy: -212.959 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2396.163340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.163340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.245237 (E_RNA) where: Base-Base interactions energy: -1703.303 where: short stacking energy: -694.927 Base-Backbone interact. energy: -3.666 local terms energy: -693.275904 where: bonds (distance) C4'-P energy: -118.653 bonds (distance) P-C4' energy: -120.468 flat angles C4'-P-C4' energy: -151.206 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -206.802 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2375.159683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.159683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.775275 (E_RNA) where: Base-Base interactions energy: -1690.924 where: short stacking energy: -684.374 Base-Backbone interact. energy: 0.319 local terms energy: -688.170233 where: bonds (distance) C4'-P energy: -123.381 bonds (distance) P-C4' energy: -119.545 flat angles C4'-P-C4' energy: -140.805 flat angles P-C4'-P energy: -106.688 tors. eta vs tors. theta energy: -197.751 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2309.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.651285 (E_RNA) where: Base-Base interactions energy: -1676.675 where: short stacking energy: -685.684 Base-Backbone interact. energy: 1.191 local terms energy: -636.166892 where: bonds (distance) C4'-P energy: -97.590 bonds (distance) P-C4' energy: -118.268 flat angles C4'-P-C4' energy: -140.932 flat angles P-C4'-P energy: -72.049 tors. eta vs tors. theta energy: -207.327 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2217.079972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.079972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.068283 (E_RNA) where: Base-Base interactions energy: -1611.719 where: short stacking energy: -663.215 Base-Backbone interact. energy: 1.001 local terms energy: -615.350190 where: bonds (distance) C4'-P energy: -102.202 bonds (distance) P-C4' energy: -95.904 flat angles C4'-P-C4' energy: -140.575 flat angles P-C4'-P energy: -84.913 tors. eta vs tors. theta energy: -191.756 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2162.874661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.874661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.913327 (E_RNA) where: Base-Base interactions energy: -1565.863 where: short stacking energy: -663.875 Base-Backbone interact. energy: -1.243 local terms energy: -598.806763 where: bonds (distance) C4'-P energy: -105.468 bonds (distance) P-C4' energy: -91.242 flat angles C4'-P-C4' energy: -129.275 flat angles P-C4'-P energy: -83.229 tors. eta vs tors. theta energy: -189.594 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2089.379082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.379082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.528034 (E_RNA) where: Base-Base interactions energy: -1515.156 where: short stacking energy: -623.282 Base-Backbone interact. energy: 0.017 local terms energy: -580.388895 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -121.382 flat angles P-C4'-P energy: -86.055 tors. eta vs tors. theta energy: -180.308 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1939.380040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.380040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.214304 (E_RNA) where: Base-Base interactions energy: -1418.374 where: short stacking energy: -572.820 Base-Backbone interact. energy: -2.576 local terms energy: -531.264539 where: bonds (distance) C4'-P energy: -93.401 bonds (distance) P-C4' energy: -87.579 flat angles C4'-P-C4' energy: -112.212 flat angles P-C4'-P energy: -72.399 tors. eta vs tors. theta energy: -165.673 Dist. restrs. and SS energy: 12.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2541.516677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.516677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.545159 (E_RNA) where: Base-Base interactions energy: -1805.040 where: short stacking energy: -733.478 Base-Backbone interact. energy: -1.717 local terms energy: -738.788048 where: bonds (distance) C4'-P energy: -131.012 bonds (distance) P-C4' energy: -131.291 flat angles C4'-P-C4' energy: -158.740 flat angles P-C4'-P energy: -101.326 tors. eta vs tors. theta energy: -216.419 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2509.596260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.596260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.832198 (E_RNA) where: Base-Base interactions energy: -1801.739 where: short stacking energy: -749.117 Base-Backbone interact. energy: -4.324 local terms energy: -706.769449 where: bonds (distance) C4'-P energy: -112.573 bonds (distance) P-C4' energy: -114.399 flat angles C4'-P-C4' energy: -143.555 flat angles P-C4'-P energy: -108.129 tors. eta vs tors. theta energy: -228.114 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2475.888206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.888206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.348659 (E_RNA) where: Base-Base interactions energy: -1783.619 where: short stacking energy: -737.701 Base-Backbone interact. energy: -2.835 local terms energy: -693.894467 where: bonds (distance) C4'-P energy: -104.446 bonds (distance) P-C4' energy: -122.421 flat angles C4'-P-C4' energy: -149.676 flat angles P-C4'-P energy: -97.658 tors. eta vs tors. theta energy: -219.694 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2385.133341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.133341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.800130 (E_RNA) where: Base-Base interactions energy: -1733.340 where: short stacking energy: -703.406 Base-Backbone interact. energy: 1.470 local terms energy: -662.930623 where: bonds (distance) C4'-P energy: -119.674 bonds (distance) P-C4' energy: -123.513 flat angles C4'-P-C4' energy: -131.046 flat angles P-C4'-P energy: -85.856 tors. eta vs tors. theta energy: -202.842 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2378.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.088311 (E_RNA) where: Base-Base interactions energy: -1710.357 where: short stacking energy: -697.203 Base-Backbone interact. energy: -2.329 local terms energy: -668.402103 where: bonds (distance) C4'-P energy: -118.033 bonds (distance) P-C4' energy: -111.340 flat angles C4'-P-C4' energy: -137.849 flat angles P-C4'-P energy: -89.742 tors. eta vs tors. theta energy: -211.438 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2307.363750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.363750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.117043 (E_RNA) where: Base-Base interactions energy: -1631.631 where: short stacking energy: -677.410 Base-Backbone interact. energy: -3.082 local terms energy: -676.403356 where: bonds (distance) C4'-P energy: -117.758 bonds (distance) P-C4' energy: -132.934 flat angles C4'-P-C4' energy: -138.544 flat angles P-C4'-P energy: -88.273 tors. eta vs tors. theta energy: -198.894 Dist. restrs. and SS energy: 3.753 (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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2205.210102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.210102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.958632 (E_RNA) where: Base-Base interactions energy: -1590.901 where: short stacking energy: -682.396 Base-Backbone interact. energy: -2.327 local terms energy: -617.730318 where: bonds (distance) C4'-P energy: -98.746 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -142.767 flat angles P-C4'-P energy: -90.973 tors. eta vs tors. theta energy: -190.430 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2188.976558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.976558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.405549 (E_RNA) where: Base-Base interactions energy: -1583.665 where: short stacking energy: -652.552 Base-Backbone interact. energy: -1.929 local terms energy: -609.812298 where: bonds (distance) C4'-P energy: -110.589 bonds (distance) P-C4' energy: -100.234 flat angles C4'-P-C4' energy: -116.264 flat angles P-C4'-P energy: -89.691 tors. eta vs tors. theta energy: -193.035 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2079.657633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.657633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.577125 (E_RNA) where: Base-Base interactions energy: -1488.629 where: short stacking energy: -598.450 Base-Backbone interact. energy: 0.399 local terms energy: -598.346268 where: bonds (distance) C4'-P energy: -84.702 bonds (distance) P-C4' energy: -117.873 flat angles C4'-P-C4' energy: -126.346 flat angles P-C4'-P energy: -85.650 tors. eta vs tors. theta energy: -183.774 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -2018.470872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.470872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.192333 (E_RNA) where: Base-Base interactions energy: -1479.129 where: short stacking energy: -603.484 Base-Backbone interact. energy: 1.377 local terms energy: -550.439462 where: bonds (distance) C4'-P energy: -86.352 bonds (distance) P-C4' energy: -103.503 flat angles C4'-P-C4' energy: -121.816 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: -167.143 Dist. restrs. and SS energy: 9.721 (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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2580.043437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.043437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.991119 (E_RNA) where: Base-Base interactions energy: -1828.867 where: short stacking energy: -744.279 Base-Backbone interact. energy: -2.086 local terms energy: -752.038869 where: bonds (distance) C4'-P energy: -140.641 bonds (distance) P-C4' energy: -133.046 flat angles C4'-P-C4' energy: -151.989 flat angles P-C4'-P energy: -116.355 tors. eta vs tors. theta energy: -210.008 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2547.828248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.828248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.089561 (E_RNA) where: Base-Base interactions energy: -1819.048 where: short stacking energy: -738.317 Base-Backbone interact. energy: -4.105 local terms energy: -726.937340 where: bonds (distance) C4'-P energy: -128.015 bonds (distance) P-C4' energy: -125.006 flat angles C4'-P-C4' energy: -150.350 flat angles P-C4'-P energy: -96.107 tors. eta vs tors. theta energy: -227.459 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2472.660974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.660974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.044034 (E_RNA) where: Base-Base interactions energy: -1776.923 where: short stacking energy: -723.663 Base-Backbone interact. energy: -1.051 local terms energy: -697.069737 where: bonds (distance) C4'-P energy: -133.876 bonds (distance) P-C4' energy: -112.688 flat angles C4'-P-C4' energy: -146.693 flat angles P-C4'-P energy: -89.999 tors. eta vs tors. theta energy: -213.814 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2388.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.705491 (E_RNA) where: Base-Base interactions energy: -1708.681 where: short stacking energy: -721.982 Base-Backbone interact. energy: -2.799 local terms energy: -680.224869 where: bonds (distance) C4'-P energy: -116.229 bonds (distance) P-C4' energy: -115.725 flat angles C4'-P-C4' energy: -143.451 flat angles P-C4'-P energy: -95.083 tors. eta vs tors. theta energy: -209.737 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2364.060329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.060329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.001012 (E_RNA) where: Base-Base interactions energy: -1705.770 where: short stacking energy: -690.510 Base-Backbone interact. energy: -3.477 local terms energy: -658.754190 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -108.863 flat angles C4'-P-C4' energy: -137.894 flat angles P-C4'-P energy: -96.103 tors. eta vs tors. theta energy: -198.717 Dist. restrs. and SS energy: 3.941 (S_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: 359 Temperature: 1.150000 Total energy: -2302.301885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.301885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.607997 (E_RNA) where: Base-Base interactions energy: -1663.627 where: short stacking energy: -674.383 Base-Backbone interact. energy: -0.478 local terms energy: -640.502469 where: bonds (distance) C4'-P energy: -102.548 bonds (distance) P-C4' energy: -118.949 flat angles C4'-P-C4' energy: -142.347 flat angles P-C4'-P energy: -82.321 tors. eta vs tors. theta energy: -194.337 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: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2237.341893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.341893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.707406 (E_RNA) where: Base-Base interactions energy: -1628.223 where: short stacking energy: -673.231 Base-Backbone interact. energy: -2.759 local terms energy: -610.725359 where: bonds (distance) C4'-P energy: -91.062 bonds (distance) P-C4' energy: -117.218 flat angles C4'-P-C4' energy: -131.811 flat angles P-C4'-P energy: -77.953 tors. eta vs tors. theta energy: -192.682 Dist. restrs. and SS energy: 4.366 (S_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: 359 Temperature: 1.250000 Total energy: -2174.330686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.330686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.790037 (E_RNA) where: Base-Base interactions energy: -1552.539 where: short stacking energy: -649.627 Base-Backbone interact. energy: -2.848 local terms energy: -628.403390 where: bonds (distance) C4'-P energy: -109.556 bonds (distance) P-C4' energy: -119.907 flat angles C4'-P-C4' energy: -118.922 flat angles P-C4'-P energy: -90.034 tors. eta vs tors. theta energy: -189.984 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2121.399600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.399600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.194777 (E_RNA) where: Base-Base interactions energy: -1545.274 where: short stacking energy: -622.550 Base-Backbone interact. energy: -4.205 local terms energy: -576.715602 where: bonds (distance) C4'-P energy: -95.578 bonds (distance) P-C4' energy: -83.227 flat angles C4'-P-C4' energy: -139.357 flat angles P-C4'-P energy: -77.343 tors. eta vs tors. theta energy: -181.211 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1950.078107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.078107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.472354 (E_RNA) where: Base-Base interactions energy: -1418.412 where: short stacking energy: -558.314 Base-Backbone interact. energy: 0.006 local terms energy: -542.066641 where: bonds (distance) C4'-P energy: -102.746 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -116.591 flat angles P-C4'-P energy: -73.652 tors. eta vs tors. theta energy: -174.981 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. 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: -2556.219919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.219919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.093578 (E_RNA) where: Base-Base interactions energy: -1822.683 where: short stacking energy: -740.433 Base-Backbone interact. energy: -0.680 local terms energy: -734.730591 where: bonds (distance) C4'-P energy: -128.527 bonds (distance) P-C4' energy: -139.886 flat angles C4'-P-C4' energy: -156.773 flat angles P-C4'-P energy: -95.744 tors. eta vs tors. theta energy: -213.801 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2540.471133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.471133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.342547 (E_RNA) where: Base-Base interactions energy: -1846.904 where: short stacking energy: -748.721 Base-Backbone interact. energy: 0.160 local terms energy: -697.598060 where: bonds (distance) C4'-P energy: -108.906 bonds (distance) P-C4' energy: -123.598 flat angles C4'-P-C4' energy: -142.766 flat angles P-C4'-P energy: -98.916 tors. eta vs tors. theta energy: -223.412 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2494.152783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.152783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.891765 (E_RNA) where: Base-Base interactions energy: -1792.566 where: short stacking energy: -737.954 Base-Backbone interact. energy: 0.705 local terms energy: -706.031411 where: bonds (distance) C4'-P energy: -110.683 bonds (distance) P-C4' energy: -112.903 flat angles C4'-P-C4' energy: -151.616 flat angles P-C4'-P energy: -108.523 tors. eta vs tors. theta energy: -222.307 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2387.491276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.491276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.105945 (E_RNA) where: Base-Base interactions energy: -1721.683 where: short stacking energy: -734.290 Base-Backbone interact. energy: -1.186 local terms energy: -667.237045 where: bonds (distance) C4'-P energy: -119.653 bonds (distance) P-C4' energy: -120.627 flat angles C4'-P-C4' energy: -128.966 flat angles P-C4'-P energy: -93.487 tors. eta vs tors. theta energy: -204.503 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2363.111360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.111360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.267905 (E_RNA) where: Base-Base interactions energy: -1689.400 where: short stacking energy: -706.596 Base-Backbone interact. energy: -2.169 local terms energy: -674.699599 where: bonds (distance) C4'-P energy: -107.741 bonds (distance) P-C4' energy: -121.120 flat angles C4'-P-C4' energy: -146.383 flat angles P-C4'-P energy: -93.717 tors. eta vs tors. theta energy: -205.737 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2301.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.223900 (E_RNA) where: Base-Base interactions energy: -1647.228 where: short stacking energy: -654.882 Base-Backbone interact. energy: -2.705 local terms energy: -655.291296 where: bonds (distance) C4'-P energy: -117.919 bonds (distance) P-C4' energy: -110.602 flat angles C4'-P-C4' energy: -134.541 flat angles P-C4'-P energy: -98.289 tors. eta vs tors. theta energy: -193.940 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2249.660456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.660456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.678164 (E_RNA) where: Base-Base interactions energy: -1612.638 where: short stacking energy: -659.892 Base-Backbone interact. energy: -1.870 local terms energy: -637.170337 where: bonds (distance) C4'-P energy: -110.327 bonds (distance) P-C4' energy: -108.453 flat angles C4'-P-C4' energy: -141.151 flat angles P-C4'-P energy: -78.838 tors. eta vs tors. theta energy: -198.402 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2209.146885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.146885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.334483 (E_RNA) where: Base-Base interactions energy: -1609.301 where: short stacking energy: -647.578 Base-Backbone interact. energy: 0.156 local terms energy: -608.189545 where: bonds (distance) C4'-P energy: -106.588 bonds (distance) P-C4' energy: -119.097 flat angles C4'-P-C4' energy: -128.085 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: -189.948 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2076.457344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.457344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.367736 (E_RNA) where: Base-Base interactions energy: -1527.250 where: short stacking energy: -594.240 Base-Backbone interact. energy: -2.326 local terms energy: -552.791935 where: bonds (distance) C4'-P energy: -90.005 bonds (distance) P-C4' energy: -103.274 flat angles C4'-P-C4' energy: -123.900 flat angles P-C4'-P energy: -76.905 tors. eta vs tors. theta energy: -158.709 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -2009.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.951384 (E_RNA) where: Base-Base interactions energy: -1454.562 where: short stacking energy: -597.350 Base-Backbone interact. energy: -0.704 local terms energy: -569.685730 where: bonds (distance) C4'-P energy: -96.351 bonds (distance) P-C4' energy: -108.864 flat angles C4'-P-C4' energy: -116.572 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -188.840 Dist. restrs. and SS energy: 15.392 (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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2551.503014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.503014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.468365 (E_RNA) where: Base-Base interactions energy: -1833.010 where: short stacking energy: -740.463 Base-Backbone interact. energy: -2.285 local terms energy: -718.172831 where: bonds (distance) C4'-P energy: -124.630 bonds (distance) P-C4' energy: -126.001 flat angles C4'-P-C4' energy: -147.587 flat angles P-C4'-P energy: -101.452 tors. eta vs tors. theta energy: -218.503 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2557.867863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.867863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.983715 (E_RNA) where: Base-Base interactions energy: -1816.612 where: short stacking energy: -742.763 Base-Backbone interact. energy: -2.314 local terms energy: -742.058454 where: bonds (distance) C4'-P energy: -118.209 bonds (distance) P-C4' energy: -136.353 flat angles C4'-P-C4' energy: -156.437 flat angles P-C4'-P energy: -110.669 tors. eta vs tors. theta energy: -220.391 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: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2509.441422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.441422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.279326 (E_RNA) where: Base-Base interactions energy: -1801.280 where: short stacking energy: -754.292 Base-Backbone interact. energy: -1.257 local terms energy: -709.741601 where: bonds (distance) C4'-P energy: -127.230 bonds (distance) P-C4' energy: -124.252 flat angles C4'-P-C4' energy: -142.586 flat angles P-C4'-P energy: -97.364 tors. eta vs tors. theta energy: -218.309 Dist. restrs. and SS energy: 2.838 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2390.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.918467 (E_RNA) where: Base-Base interactions energy: -1739.422 where: short stacking energy: -689.059 Base-Backbone interact. energy: -1.601 local terms energy: -652.895538 where: bonds (distance) C4'-P energy: -96.684 bonds (distance) P-C4' energy: -118.986 flat angles C4'-P-C4' energy: -142.987 flat angles P-C4'-P energy: -94.047 tors. eta vs tors. theta energy: -200.192 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2346.954885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.954885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.864836 (E_RNA) where: Base-Base interactions energy: -1670.781 where: short stacking energy: -708.488 Base-Backbone interact. energy: 1.747 local terms energy: -679.830730 where: bonds (distance) C4'-P energy: -110.776 bonds (distance) P-C4' energy: -114.641 flat angles C4'-P-C4' energy: -138.866 flat angles P-C4'-P energy: -109.566 tors. eta vs tors. theta energy: -205.982 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2332.431144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.431144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.417005 (E_RNA) where: Base-Base interactions energy: -1732.990 where: short stacking energy: -714.668 Base-Backbone interact. energy: 0.264 local terms energy: -606.691432 where: bonds (distance) C4'-P energy: -86.077 bonds (distance) P-C4' energy: -112.249 flat angles C4'-P-C4' energy: -129.347 flat angles P-C4'-P energy: -88.669 tors. eta vs tors. theta energy: -190.350 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2229.351830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.351830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.825335 (E_RNA) where: Base-Base interactions energy: -1597.213 where: short stacking energy: -642.698 Base-Backbone interact. energy: -1.305 local terms energy: -633.307194 where: bonds (distance) C4'-P energy: -96.123 bonds (distance) P-C4' energy: -117.801 flat angles C4'-P-C4' energy: -152.354 flat angles P-C4'-P energy: -83.515 tors. eta vs tors. theta energy: -183.515 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2181.427835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.427835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.951361 (E_RNA) where: Base-Base interactions energy: -1557.264 where: short stacking energy: -657.635 Base-Backbone interact. energy: -2.606 local terms energy: -625.080900 where: bonds (distance) C4'-P energy: -99.979 bonds (distance) P-C4' energy: -117.716 flat angles C4'-P-C4' energy: -135.704 flat angles P-C4'-P energy: -77.444 tors. eta vs tors. theta energy: -194.238 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2108.727304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.727304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.784051 (E_RNA) where: Base-Base interactions energy: -1543.692 where: short stacking energy: -661.635 Base-Backbone interact. energy: -1.048 local terms energy: -572.044258 where: bonds (distance) C4'-P energy: -79.064 bonds (distance) P-C4' energy: -99.333 flat angles C4'-P-C4' energy: -137.173 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -184.831 Dist. restrs. and SS energy: 8.057 (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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -2021.249712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.249712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.043817 (E_RNA) where: Base-Base interactions energy: -1481.728 where: short stacking energy: -623.650 Base-Backbone interact. energy: -3.404 local terms energy: -545.911668 where: bonds (distance) C4'-P energy: -100.492 bonds (distance) P-C4' energy: -96.470 flat angles C4'-P-C4' energy: -104.394 flat angles P-C4'-P energy: -77.366 tors. eta vs tors. theta energy: -167.189 Dist. restrs. and SS energy: 9.794 (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: 362 Temperature: 0.900000 Total energy: -2604.322355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.322355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.275426 (E_RNA) where: Base-Base interactions energy: -1865.917 where: short stacking energy: -764.725 Base-Backbone interact. energy: -2.753 local terms energy: -738.606013 where: bonds (distance) C4'-P energy: -127.229 bonds (distance) P-C4' energy: -126.673 flat angles C4'-P-C4' energy: -159.018 flat angles P-C4'-P energy: -110.290 tors. eta vs tors. theta energy: -215.395 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2505.382457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.382457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.758841 (E_RNA) where: Base-Base interactions energy: -1794.195 where: short stacking energy: -740.109 Base-Backbone interact. energy: -1.644 local terms energy: -712.919777 where: bonds (distance) C4'-P energy: -126.880 bonds (distance) P-C4' energy: -125.629 flat angles C4'-P-C4' energy: -149.460 flat angles P-C4'-P energy: -100.041 tors. eta vs tors. theta energy: -210.910 Dist. restrs. and SS energy: 3.376 (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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2494.656383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.656383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.926707 (E_RNA) where: Base-Base interactions energy: -1785.200 where: short stacking energy: -731.550 Base-Backbone interact. energy: -1.311 local terms energy: -711.415615 where: bonds (distance) C4'-P energy: -124.048 bonds (distance) P-C4' energy: -130.123 flat angles C4'-P-C4' energy: -143.417 flat angles P-C4'-P energy: -97.238 tors. eta vs tors. theta energy: -216.589 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2399.544406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.544406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.354040 (E_RNA) where: Base-Base interactions energy: -1739.497 where: short stacking energy: -731.908 Base-Backbone interact. energy: 0.947 local terms energy: -665.803719 where: bonds (distance) C4'-P energy: -120.461 bonds (distance) P-C4' energy: -111.525 flat angles C4'-P-C4' energy: -130.914 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -213.956 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2371.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.886128 (E_RNA) where: Base-Base interactions energy: -1727.448 where: short stacking energy: -702.210 Base-Backbone interact. energy: 0.340 local terms energy: -646.777677 where: bonds (distance) C4'-P energy: -114.909 bonds (distance) P-C4' energy: -100.876 flat angles C4'-P-C4' energy: -136.839 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -203.456 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2298.136321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.136321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.548535 (E_RNA) where: Base-Base interactions energy: -1659.709 where: short stacking energy: -685.290 Base-Backbone interact. energy: 0.409 local terms energy: -641.248886 where: bonds (distance) C4'-P energy: -109.884 bonds (distance) P-C4' energy: -119.663 flat angles C4'-P-C4' energy: -139.946 flat angles P-C4'-P energy: -70.002 tors. eta vs tors. theta energy: -201.753 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2231.575175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.575175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.630368 (E_RNA) where: Base-Base interactions energy: -1605.998 where: short stacking energy: -638.257 Base-Backbone interact. energy: -4.094 local terms energy: -625.537907 where: bonds (distance) C4'-P energy: -114.405 bonds (distance) P-C4' energy: -102.664 flat angles C4'-P-C4' energy: -124.439 flat angles P-C4'-P energy: -93.720 tors. eta vs tors. theta energy: -190.310 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2202.771970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.771970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.479044 (E_RNA) where: Base-Base interactions energy: -1588.240 where: short stacking energy: -633.992 Base-Backbone interact. energy: -1.650 local terms energy: -617.588883 where: bonds (distance) C4'-P energy: -101.161 bonds (distance) P-C4' energy: -113.577 flat angles C4'-P-C4' energy: -138.910 flat angles P-C4'-P energy: -79.502 tors. eta vs tors. theta energy: -184.440 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2068.040035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.040035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.569643 (E_RNA) where: Base-Base interactions energy: -1496.789 where: short stacking energy: -620.229 Base-Backbone interact. energy: -0.675 local terms energy: -586.106118 where: bonds (distance) C4'-P energy: -90.133 bonds (distance) P-C4' energy: -116.735 flat angles C4'-P-C4' energy: -127.545 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -177.770 Dist. restrs. and SS energy: 15.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -2057.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.903563 (E_RNA) where: Base-Base interactions energy: -1496.002 where: short stacking energy: -625.244 Base-Backbone interact. energy: -2.046 local terms energy: -564.855128 where: bonds (distance) C4'-P energy: -97.759 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -123.739 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -171.947 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2567.170988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.170988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.032051 (E_RNA) where: Base-Base interactions energy: -1844.277 where: short stacking energy: -741.400 Base-Backbone interact. energy: -3.185 local terms energy: -722.570212 where: bonds (distance) C4'-P energy: -132.700 bonds (distance) P-C4' energy: -126.002 flat angles C4'-P-C4' energy: -150.351 flat angles P-C4'-P energy: -97.953 tors. eta vs tors. theta energy: -215.565 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2541.957732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.957732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.434809 (E_RNA) where: Base-Base interactions energy: -1819.499 where: short stacking energy: -737.440 Base-Backbone interact. energy: 0.994 local terms energy: -725.929903 where: bonds (distance) C4'-P energy: -125.045 bonds (distance) P-C4' energy: -118.149 flat angles C4'-P-C4' energy: -155.685 flat angles P-C4'-P energy: -114.445 tors. eta vs tors. theta energy: -212.606 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2449.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.560277 (E_RNA) where: Base-Base interactions energy: -1751.601 where: short stacking energy: -724.063 Base-Backbone interact. energy: -1.541 local terms energy: -699.418119 where: bonds (distance) C4'-P energy: -119.786 bonds (distance) P-C4' energy: -116.492 flat angles C4'-P-C4' energy: -150.530 flat angles P-C4'-P energy: -100.045 tors. eta vs tors. theta energy: -212.566 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: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2410.510889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.510889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.904455 (E_RNA) where: Base-Base interactions energy: -1744.661 where: short stacking energy: -733.711 Base-Backbone interact. energy: -2.887 local terms energy: -666.355682 where: bonds (distance) C4'-P energy: -101.127 bonds (distance) P-C4' energy: -115.742 flat angles C4'-P-C4' energy: -144.367 flat angles P-C4'-P energy: -91.145 tors. eta vs tors. theta energy: -213.974 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2396.791479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.791479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.491891 (E_RNA) where: Base-Base interactions energy: -1725.151 where: short stacking energy: -709.832 Base-Backbone interact. energy: -0.846 local terms energy: -673.495097 where: bonds (distance) C4'-P energy: -113.585 bonds (distance) P-C4' energy: -110.230 flat angles C4'-P-C4' energy: -149.572 flat angles P-C4'-P energy: -89.990 tors. eta vs tors. theta energy: -210.117 Dist. restrs. and SS energy: 2.700 (S_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: 363 Temperature: 1.150000 Total energy: -2294.178978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.178978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.558899 (E_RNA) where: Base-Base interactions energy: -1654.168 where: short stacking energy: -661.417 Base-Backbone interact. energy: -2.312 local terms energy: -643.078722 where: bonds (distance) C4'-P energy: -106.555 bonds (distance) P-C4' energy: -113.521 flat angles C4'-P-C4' energy: -133.624 flat angles P-C4'-P energy: -86.657 tors. eta vs tors. theta energy: -202.722 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2228.857559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.857559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.079799 (E_RNA) where: Base-Base interactions energy: -1641.054 where: short stacking energy: -663.432 Base-Backbone interact. energy: -1.336 local terms energy: -589.690404 where: bonds (distance) C4'-P energy: -90.319 bonds (distance) P-C4' energy: -99.316 flat angles C4'-P-C4' energy: -141.414 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -193.098 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2224.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.458844 (E_RNA) where: Base-Base interactions energy: -1610.365 where: short stacking energy: -659.074 Base-Backbone interact. energy: -2.623 local terms energy: -613.469963 where: bonds (distance) C4'-P energy: -105.814 bonds (distance) P-C4' energy: -97.523 flat angles C4'-P-C4' energy: -126.946 flat angles P-C4'-P energy: -82.266 tors. eta vs tors. theta energy: -200.921 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2077.660584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.660584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.654715 (E_RNA) where: Base-Base interactions energy: -1504.161 where: short stacking energy: -611.562 Base-Backbone interact. energy: -0.775 local terms energy: -585.718498 where: bonds (distance) C4'-P energy: -104.837 bonds (distance) P-C4' energy: -119.416 flat angles C4'-P-C4' energy: -106.425 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -177.360 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -2081.113959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.113959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.443249 (E_RNA) where: Base-Base interactions energy: -1518.100 where: short stacking energy: -617.928 Base-Backbone interact. energy: -0.964 local terms energy: -566.379409 where: bonds (distance) C4'-P energy: -103.382 bonds (distance) P-C4' energy: -99.128 flat angles C4'-P-C4' energy: -120.858 flat angles P-C4'-P energy: -72.682 tors. eta vs tors. theta energy: -170.329 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2570.967141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.967141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.891650 (E_RNA) where: Base-Base interactions energy: -1833.870 where: short stacking energy: -755.604 Base-Backbone interact. energy: -2.910 local terms energy: -738.111073 where: bonds (distance) C4'-P energy: -148.481 bonds (distance) P-C4' energy: -121.635 flat angles C4'-P-C4' energy: -148.910 flat angles P-C4'-P energy: -102.256 tors. eta vs tors. theta energy: -216.829 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2518.200493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.200493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.342542 (E_RNA) where: Base-Base interactions energy: -1793.650 where: short stacking energy: -750.107 Base-Backbone interact. energy: -1.272 local terms energy: -725.420351 where: bonds (distance) C4'-P energy: -127.101 bonds (distance) P-C4' energy: -128.557 flat angles C4'-P-C4' energy: -153.219 flat angles P-C4'-P energy: -102.310 tors. eta vs tors. theta energy: -214.233 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2473.741919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.741919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.879413 (E_RNA) where: Base-Base interactions energy: -1772.842 where: short stacking energy: -736.984 Base-Backbone interact. energy: -2.356 local terms energy: -700.681959 where: bonds (distance) C4'-P energy: -116.041 bonds (distance) P-C4' energy: -124.616 flat angles C4'-P-C4' energy: -151.480 flat angles P-C4'-P energy: -106.721 tors. eta vs tors. theta energy: -201.825 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2406.754142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.754142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.508661 (E_RNA) where: Base-Base interactions energy: -1738.090 where: short stacking energy: -724.828 Base-Backbone interact. energy: -2.899 local terms energy: -670.519474 where: bonds (distance) C4'-P energy: -116.576 bonds (distance) P-C4' energy: -109.488 flat angles C4'-P-C4' energy: -142.348 flat angles P-C4'-P energy: -86.120 tors. eta vs tors. theta energy: -215.988 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2369.788333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.788333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.477451 (E_RNA) where: Base-Base interactions energy: -1723.163 where: short stacking energy: -711.025 Base-Backbone interact. energy: -4.507 local terms energy: -645.806542 where: bonds (distance) C4'-P energy: -109.559 bonds (distance) P-C4' energy: -107.359 flat angles C4'-P-C4' energy: -141.549 flat angles P-C4'-P energy: -81.461 tors. eta vs tors. theta energy: -205.878 Dist. restrs. and SS energy: 3.689 (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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2303.249861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.249861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.924035 (E_RNA) where: Base-Base interactions energy: -1617.806 where: short stacking energy: -647.695 Base-Backbone interact. energy: -1.313 local terms energy: -688.804923 where: bonds (distance) C4'-P energy: -118.759 bonds (distance) P-C4' energy: -116.878 flat angles C4'-P-C4' energy: -144.217 flat angles P-C4'-P energy: -115.737 tors. eta vs tors. theta energy: -193.214 Dist. restrs. and SS energy: 4.674 (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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2236.609741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.917279 (E_RNA) where: Base-Base interactions energy: -1608.194 where: short stacking energy: -650.918 Base-Backbone interact. energy: 1.166 local terms energy: -632.889722 where: bonds (distance) C4'-P energy: -98.522 bonds (distance) P-C4' energy: -128.081 flat angles C4'-P-C4' energy: -133.471 flat angles P-C4'-P energy: -80.800 tors. eta vs tors. theta energy: -192.016 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2202.610246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.610246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.983278 (E_RNA) where: Base-Base interactions energy: -1585.541 where: short stacking energy: -654.613 Base-Backbone interact. energy: -1.603 local terms energy: -620.839332 where: bonds (distance) C4'-P energy: -103.175 bonds (distance) P-C4' energy: -109.542 flat angles C4'-P-C4' energy: -124.791 flat angles P-C4'-P energy: -82.113 tors. eta vs tors. theta energy: -201.219 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2151.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.818182 (E_RNA) where: Base-Base interactions energy: -1532.994 where: short stacking energy: -631.281 Base-Backbone interact. energy: -1.701 local terms energy: -622.123110 where: bonds (distance) C4'-P energy: -111.373 bonds (distance) P-C4' energy: -114.532 flat angles C4'-P-C4' energy: -134.181 flat angles P-C4'-P energy: -91.111 tors. eta vs tors. theta energy: -170.926 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: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -2014.074108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.074108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.307503 (E_RNA) where: Base-Base interactions energy: -1504.138 where: short stacking energy: -595.823 Base-Backbone interact. energy: 5.262 local terms energy: -527.432108 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -95.551 flat angles C4'-P-C4' energy: -111.126 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -168.570 Dist. restrs. and SS energy: 12.233 (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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2560.744277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.744277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.483448 (E_RNA) where: Base-Base interactions energy: -1825.413 where: short stacking energy: -760.539 Base-Backbone interact. energy: -1.245 local terms energy: -735.825779 where: bonds (distance) C4'-P energy: -131.931 bonds (distance) P-C4' energy: -132.303 flat angles C4'-P-C4' energy: -155.698 flat angles P-C4'-P energy: -92.694 tors. eta vs tors. theta energy: -223.199 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2528.818193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.818193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.138358 (E_RNA) where: Base-Base interactions energy: -1803.302 where: short stacking energy: -719.854 Base-Backbone interact. energy: -4.927 local terms energy: -723.909657 where: bonds (distance) C4'-P energy: -125.748 bonds (distance) P-C4' energy: -143.402 flat angles C4'-P-C4' energy: -138.825 flat angles P-C4'-P energy: -103.833 tors. eta vs tors. theta energy: -212.100 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2473.918815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.918815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.912166 (E_RNA) where: Base-Base interactions energy: -1777.518 where: short stacking energy: -745.988 Base-Backbone interact. energy: -1.965 local terms energy: -698.429222 where: bonds (distance) C4'-P energy: -109.230 bonds (distance) P-C4' energy: -119.779 flat angles C4'-P-C4' energy: -153.434 flat angles P-C4'-P energy: -107.874 tors. eta vs tors. theta energy: -208.113 Dist. restrs. and SS energy: 3.993 (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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2425.463604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.463604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.757779 (E_RNA) where: Base-Base interactions energy: -1764.910 where: short stacking energy: -726.400 Base-Backbone interact. energy: -1.445 local terms energy: -663.402650 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -120.505 flat angles C4'-P-C4' energy: -142.394 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -201.087 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2358.541520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.541520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.494070 (E_RNA) where: Base-Base interactions energy: -1680.791 where: short stacking energy: -685.194 Base-Backbone interact. energy: 0.860 local terms energy: -681.562998 where: bonds (distance) C4'-P energy: -128.860 bonds (distance) P-C4' energy: -106.041 flat angles C4'-P-C4' energy: -142.273 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -205.336 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2331.151971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.151971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.426349 (E_RNA) where: Base-Base interactions energy: -1665.769 where: short stacking energy: -690.968 Base-Backbone interact. energy: -1.073 local terms energy: -666.583750 where: bonds (distance) C4'-P energy: -114.396 bonds (distance) P-C4' energy: -119.469 flat angles C4'-P-C4' energy: -148.885 flat angles P-C4'-P energy: -80.388 tors. eta vs tors. theta energy: -203.446 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2232.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.526179 (E_RNA) where: Base-Base interactions energy: -1641.600 where: short stacking energy: -673.248 Base-Backbone interact. energy: 2.902 local terms energy: -599.827910 where: bonds (distance) C4'-P energy: -80.486 bonds (distance) P-C4' energy: -110.715 flat angles C4'-P-C4' energy: -126.083 flat angles P-C4'-P energy: -82.091 tors. eta vs tors. theta energy: -200.453 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2175.868183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.868183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.722835 (E_RNA) where: Base-Base interactions energy: -1555.344 where: short stacking energy: -629.129 Base-Backbone interact. energy: -1.901 local terms energy: -622.478663 where: bonds (distance) C4'-P energy: -112.537 bonds (distance) P-C4' energy: -105.528 flat angles C4'-P-C4' energy: -123.597 flat angles P-C4'-P energy: -95.031 tors. eta vs tors. theta energy: -185.786 Dist. restrs. and SS energy: 3.855 (S_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: -2092.745521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.745521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.150912 (E_RNA) where: Base-Base interactions energy: -1526.682 where: short stacking energy: -611.049 Base-Backbone interact. energy: -0.707 local terms energy: -570.761655 where: bonds (distance) C4'-P energy: -96.804 bonds (distance) P-C4' energy: -98.922 flat angles C4'-P-C4' energy: -124.996 flat angles P-C4'-P energy: -68.535 tors. eta vs tors. theta energy: -181.505 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1997.906330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.906330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.215787 (E_RNA) where: Base-Base interactions energy: -1479.988 where: short stacking energy: -622.165 Base-Backbone interact. energy: 8.256 local terms energy: -540.483773 where: bonds (distance) C4'-P energy: -84.989 bonds (distance) P-C4' energy: -93.621 flat angles C4'-P-C4' energy: -121.025 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -175.226 Dist. restrs. and SS energy: 14.309 (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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2555.149078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.149078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.342281 (E_RNA) where: Base-Base interactions energy: -1805.142 where: short stacking energy: -720.574 Base-Backbone interact. energy: -3.766 local terms energy: -748.434439 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -139.277 flat angles C4'-P-C4' energy: -150.225 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -213.948 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: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2542.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.681860 (E_RNA) where: Base-Base interactions energy: -1798.392 where: short stacking energy: -753.909 Base-Backbone interact. energy: -4.217 local terms energy: -745.072950 where: bonds (distance) C4'-P energy: -139.630 bonds (distance) P-C4' energy: -137.170 flat angles C4'-P-C4' energy: -155.204 flat angles P-C4'-P energy: -97.992 tors. eta vs tors. theta energy: -215.077 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2464.525217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.525217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.428536 (E_RNA) where: Base-Base interactions energy: -1759.676 where: short stacking energy: -726.752 Base-Backbone interact. energy: -0.161 local terms energy: -707.591462 where: bonds (distance) C4'-P energy: -134.989 bonds (distance) P-C4' energy: -119.560 flat angles C4'-P-C4' energy: -143.081 flat angles P-C4'-P energy: -97.947 tors. eta vs tors. theta energy: -212.014 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2410.326886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.326886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.346016 (E_RNA) where: Base-Base interactions energy: -1725.610 where: short stacking energy: -703.607 Base-Backbone interact. energy: -1.316 local terms energy: -686.419661 where: bonds (distance) C4'-P energy: -113.083 bonds (distance) P-C4' energy: -119.890 flat angles C4'-P-C4' energy: -145.997 flat angles P-C4'-P energy: -109.139 tors. eta vs tors. theta energy: -198.311 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2376.743055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.743055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.568692 (E_RNA) where: Base-Base interactions energy: -1699.333 where: short stacking energy: -690.850 Base-Backbone interact. energy: -1.737 local terms energy: -677.498483 where: bonds (distance) C4'-P energy: -113.239 bonds (distance) P-C4' energy: -117.443 flat angles C4'-P-C4' energy: -141.720 flat angles P-C4'-P energy: -107.087 tors. eta vs tors. theta energy: -198.010 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2278.280417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.280417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.542456 (E_RNA) where: Base-Base interactions energy: -1656.419 where: short stacking energy: -672.024 Base-Backbone interact. energy: 0.112 local terms energy: -627.235787 where: bonds (distance) C4'-P energy: -110.595 bonds (distance) P-C4' energy: -111.824 flat angles C4'-P-C4' energy: -128.922 flat angles P-C4'-P energy: -86.453 tors. eta vs tors. theta energy: -189.441 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2251.228321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.228321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.917516 (E_RNA) where: Base-Base interactions energy: -1649.003 where: short stacking energy: -663.541 Base-Backbone interact. energy: 0.648 local terms energy: -606.563008 where: bonds (distance) C4'-P energy: -83.112 bonds (distance) P-C4' energy: -111.283 flat angles C4'-P-C4' energy: -130.043 flat angles P-C4'-P energy: -81.741 tors. eta vs tors. theta energy: -200.385 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2166.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.377833 (E_RNA) where: Base-Base interactions energy: -1578.578 where: short stacking energy: -681.079 Base-Backbone interact. energy: -4.411 local terms energy: -589.388805 where: bonds (distance) C4'-P energy: -93.168 bonds (distance) P-C4' energy: -89.835 flat angles C4'-P-C4' energy: -132.976 flat angles P-C4'-P energy: -83.988 tors. eta vs tors. theta energy: -189.423 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2091.342059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.342059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.243136 (E_RNA) where: Base-Base interactions energy: -1508.461 where: short stacking energy: -608.597 Base-Backbone interact. energy: 5.625 local terms energy: -598.407545 where: bonds (distance) C4'-P energy: -106.601 bonds (distance) P-C4' energy: -98.869 flat angles C4'-P-C4' energy: -131.296 flat angles P-C4'-P energy: -83.446 tors. eta vs tors. theta energy: -178.196 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -2016.108388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.108388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.184266 (E_RNA) where: Base-Base interactions energy: -1437.737 where: short stacking energy: -589.474 Base-Backbone interact. energy: 0.327 local terms energy: -590.774229 where: bonds (distance) C4'-P energy: -88.463 bonds (distance) P-C4' energy: -108.552 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -90.574 tors. eta vs tors. theta energy: -178.435 Dist. restrs. and SS energy: 12.076 (S_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: 367 Temperature: 0.900000 Total energy: -2576.496241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.496241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.238103 (E_RNA) where: Base-Base interactions energy: -1836.936 where: short stacking energy: -757.157 Base-Backbone interact. energy: -1.685 local terms energy: -739.616467 where: bonds (distance) C4'-P energy: -127.472 bonds (distance) P-C4' energy: -128.351 flat angles C4'-P-C4' energy: -153.499 flat angles P-C4'-P energy: -109.123 tors. eta vs tors. theta energy: -221.172 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2505.292493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.292493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.377001 (E_RNA) where: Base-Base interactions energy: -1794.829 where: short stacking energy: -740.661 Base-Backbone interact. energy: -2.549 local terms energy: -711.999041 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -129.105 flat angles C4'-P-C4' energy: -147.530 flat angles P-C4'-P energy: -104.064 tors. eta vs tors. theta energy: -214.860 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2439.618779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.618779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.589455 (E_RNA) where: Base-Base interactions energy: -1753.624 where: short stacking energy: -728.681 Base-Backbone interact. energy: -1.326 local terms energy: -688.639325 where: bonds (distance) C4'-P energy: -96.166 bonds (distance) P-C4' energy: -130.504 flat angles C4'-P-C4' energy: -148.408 flat angles P-C4'-P energy: -103.240 tors. eta vs tors. theta energy: -210.321 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2435.475473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.475473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.414678 (E_RNA) where: Base-Base interactions energy: -1733.276 where: short stacking energy: -703.607 Base-Backbone interact. energy: 0.355 local terms energy: -705.493387 where: bonds (distance) C4'-P energy: -132.479 bonds (distance) P-C4' energy: -130.796 flat angles C4'-P-C4' energy: -148.658 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -201.331 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2355.014328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.014328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.247387 (E_RNA) where: Base-Base interactions energy: -1677.920 where: short stacking energy: -690.710 Base-Backbone interact. energy: -0.460 local terms energy: -679.867263 where: bonds (distance) C4'-P energy: -111.827 bonds (distance) P-C4' energy: -118.475 flat angles C4'-P-C4' energy: -158.373 flat angles P-C4'-P energy: -98.940 tors. eta vs tors. theta energy: -192.251 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: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2302.132228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.132228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.963589 (E_RNA) where: Base-Base interactions energy: -1662.733 where: short stacking energy: -678.801 Base-Backbone interact. energy: -2.498 local terms energy: -640.732520 where: bonds (distance) C4'-P energy: -121.737 bonds (distance) P-C4' energy: -106.675 flat angles C4'-P-C4' energy: -124.542 flat angles P-C4'-P energy: -90.118 tors. eta vs tors. theta energy: -197.660 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2228.028497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.028497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.052095 (E_RNA) where: Base-Base interactions energy: -1619.989 where: short stacking energy: -668.974 Base-Backbone interact. energy: -0.839 local terms energy: -611.223521 where: bonds (distance) C4'-P energy: -111.286 bonds (distance) P-C4' energy: -104.648 flat angles C4'-P-C4' energy: -121.194 flat angles P-C4'-P energy: -89.001 tors. eta vs tors. theta energy: -185.094 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2194.907070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.289448 (E_RNA) where: Base-Base interactions energy: -1589.123 where: short stacking energy: -645.032 Base-Backbone interact. energy: 4.753 local terms energy: -614.919373 where: bonds (distance) C4'-P energy: -100.226 bonds (distance) P-C4' energy: -103.454 flat angles C4'-P-C4' energy: -132.939 flat angles P-C4'-P energy: -86.458 tors. eta vs tors. theta energy: -191.841 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2108.996005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.996005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.230005 (E_RNA) where: Base-Base interactions energy: -1536.349 where: short stacking energy: -624.525 Base-Backbone interact. energy: 1.946 local terms energy: -578.827608 where: bonds (distance) C4'-P energy: -89.510 bonds (distance) P-C4' energy: -102.340 flat angles C4'-P-C4' energy: -129.957 flat angles P-C4'-P energy: -83.258 tors. eta vs tors. theta energy: -173.762 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1967.393249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.739370 (E_RNA) where: Base-Base interactions energy: -1427.892 where: short stacking energy: -570.522 Base-Backbone interact. energy: -1.283 local terms energy: -552.564685 where: bonds (distance) C4'-P energy: -97.288 bonds (distance) P-C4' energy: -94.132 flat angles C4'-P-C4' energy: -105.573 flat angles P-C4'-P energy: -85.291 tors. eta vs tors. theta energy: -170.281 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2561.512970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.512970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.861939 (E_RNA) where: Base-Base interactions energy: -1845.635 where: short stacking energy: -762.595 Base-Backbone interact. energy: -1.259 local terms energy: -717.968234 where: bonds (distance) C4'-P energy: -120.682 bonds (distance) P-C4' energy: -132.366 flat angles C4'-P-C4' energy: -149.622 flat angles P-C4'-P energy: -102.662 tors. eta vs tors. theta energy: -212.637 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2522.672721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.672721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.990106 (E_RNA) where: Base-Base interactions energy: -1814.024 where: short stacking energy: -739.455 Base-Backbone interact. energy: -3.121 local terms energy: -713.844552 where: bonds (distance) C4'-P energy: -132.017 bonds (distance) P-C4' energy: -127.627 flat angles C4'-P-C4' energy: -144.894 flat angles P-C4'-P energy: -93.647 tors. eta vs tors. theta energy: -215.660 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2441.056420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.056420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.633001 (E_RNA) where: Base-Base interactions energy: -1770.952 where: short stacking energy: -722.173 Base-Backbone interact. energy: -1.865 local terms energy: -670.816432 where: bonds (distance) C4'-P energy: -115.842 bonds (distance) P-C4' energy: -118.134 flat angles C4'-P-C4' energy: -131.568 flat angles P-C4'-P energy: -106.713 tors. eta vs tors. theta energy: -198.560 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2417.225054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.225054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.979748 (E_RNA) where: Base-Base interactions energy: -1737.636 where: short stacking energy: -723.918 Base-Backbone interact. energy: -0.933 local terms energy: -681.410799 where: bonds (distance) C4'-P energy: -112.363 bonds (distance) P-C4' energy: -109.286 flat angles C4'-P-C4' energy: -144.226 flat angles P-C4'-P energy: -109.209 tors. eta vs tors. theta energy: -206.326 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2355.087229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.087229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.850460 (E_RNA) where: Base-Base interactions energy: -1687.739 where: short stacking energy: -698.050 Base-Backbone interact. energy: -0.865 local terms energy: -670.247147 where: bonds (distance) C4'-P energy: -108.451 bonds (distance) P-C4' energy: -121.378 flat angles C4'-P-C4' energy: -146.118 flat angles P-C4'-P energy: -100.077 tors. eta vs tors. theta energy: -194.223 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2312.627968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.627968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.607805 (E_RNA) where: Base-Base interactions energy: -1704.578 where: short stacking energy: -704.092 Base-Backbone interact. energy: -3.643 local terms energy: -608.386194 where: bonds (distance) C4'-P energy: -88.274 bonds (distance) P-C4' energy: -111.389 flat angles C4'-P-C4' energy: -137.981 flat angles P-C4'-P energy: -70.459 tors. eta vs tors. theta energy: -200.283 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2197.561738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.561738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.445110 (E_RNA) where: Base-Base interactions energy: -1567.893 where: short stacking energy: -639.856 Base-Backbone interact. energy: -1.684 local terms energy: -640.868316 where: bonds (distance) C4'-P energy: -114.392 bonds (distance) P-C4' energy: -115.194 flat angles C4'-P-C4' energy: -133.876 flat angles P-C4'-P energy: -89.167 tors. eta vs tors. theta energy: -188.239 Dist. restrs. and SS energy: 12.883 (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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2189.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.416004 (E_RNA) where: Base-Base interactions energy: -1568.165 where: short stacking energy: -671.621 Base-Backbone interact. energy: -0.832 local terms energy: -625.419038 where: bonds (distance) C4'-P energy: -108.221 bonds (distance) P-C4' energy: -101.097 flat angles C4'-P-C4' energy: -136.505 flat angles P-C4'-P energy: -80.950 tors. eta vs tors. theta energy: -198.645 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2139.596947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.596947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.830357 (E_RNA) where: Base-Base interactions energy: -1548.798 where: short stacking energy: -658.200 Base-Backbone interact. energy: -1.296 local terms energy: -594.735833 where: bonds (distance) C4'-P energy: -99.401 bonds (distance) P-C4' energy: -87.661 flat angles C4'-P-C4' energy: -132.740 flat angles P-C4'-P energy: -84.100 tors. eta vs tors. theta energy: -190.833 Dist. restrs. and SS energy: 5.233 (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: 368 Temperature: 1.350000 Total energy: -1991.400086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.400086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.729426 (E_RNA) where: Base-Base interactions energy: -1437.104 where: short stacking energy: -617.719 Base-Backbone interact. energy: -3.415 local terms energy: -566.210169 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -127.975 flat angles P-C4'-P energy: -71.842 tors. eta vs tors. theta energy: -174.362 Dist. restrs. and SS energy: 15.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2556.537778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.537778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.022244 (E_RNA) where: Base-Base interactions energy: -1816.200 where: short stacking energy: -749.531 Base-Backbone interact. energy: -2.730 local terms energy: -741.091803 where: bonds (distance) C4'-P energy: -120.754 bonds (distance) P-C4' energy: -132.280 flat angles C4'-P-C4' energy: -159.267 flat angles P-C4'-P energy: -102.495 tors. eta vs tors. theta energy: -226.296 Dist. restrs. and SS energy: 3.484 (S_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: 369 Temperature: 0.950000 Total energy: -2538.406542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.406542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.023859 (E_RNA) where: Base-Base interactions energy: -1817.011 where: short stacking energy: -732.629 Base-Backbone interact. energy: -4.515 local terms energy: -720.497705 where: bonds (distance) C4'-P energy: -126.353 bonds (distance) P-C4' energy: -137.181 flat angles C4'-P-C4' energy: -153.015 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -216.269 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2462.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.697592 (E_RNA) where: Base-Base interactions energy: -1765.173 where: short stacking energy: -720.538 Base-Backbone interact. energy: -3.894 local terms energy: -694.630324 where: bonds (distance) C4'-P energy: -122.892 bonds (distance) P-C4' energy: -128.249 flat angles C4'-P-C4' energy: -131.186 flat angles P-C4'-P energy: -103.190 tors. eta vs tors. theta energy: -209.112 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2410.010387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.503050 (E_RNA) where: Base-Base interactions energy: -1746.007 where: short stacking energy: -700.569 Base-Backbone interact. energy: 0.107 local terms energy: -667.602952 where: bonds (distance) C4'-P energy: -104.760 bonds (distance) P-C4' energy: -124.138 flat angles C4'-P-C4' energy: -139.435 flat angles P-C4'-P energy: -96.351 tors. eta vs tors. theta energy: -202.920 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2341.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.287040 (E_RNA) where: Base-Base interactions energy: -1690.157 where: short stacking energy: -703.756 Base-Backbone interact. energy: -2.787 local terms energy: -651.343044 where: bonds (distance) C4'-P energy: -107.899 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -134.193 flat angles P-C4'-P energy: -93.250 tors. eta vs tors. theta energy: -201.684 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2310.003681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.003681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.987415 (E_RNA) where: Base-Base interactions energy: -1683.225 where: short stacking energy: -700.067 Base-Backbone interact. energy: -0.950 local terms energy: -630.812520 where: bonds (distance) C4'-P energy: -108.113 bonds (distance) P-C4' energy: -107.968 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -73.917 tors. eta vs tors. theta energy: -204.853 Dist. restrs. and SS energy: 4.984 (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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2234.948078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.318786 (E_RNA) where: Base-Base interactions energy: -1619.767 where: short stacking energy: -666.108 Base-Backbone interact. energy: -1.484 local terms energy: -619.067999 where: bonds (distance) C4'-P energy: -88.534 bonds (distance) P-C4' energy: -108.664 flat angles C4'-P-C4' energy: -135.932 flat angles P-C4'-P energy: -91.254 tors. eta vs tors. theta energy: -194.684 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2184.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.656491 (E_RNA) where: Base-Base interactions energy: -1601.379 where: short stacking energy: -645.398 Base-Backbone interact. energy: -0.894 local terms energy: -584.383674 where: bonds (distance) C4'-P energy: -104.219 bonds (distance) P-C4' energy: -103.996 flat angles C4'-P-C4' energy: -127.678 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -188.333 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2101.086267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.086267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.075127 (E_RNA) where: Base-Base interactions energy: -1518.823 where: short stacking energy: -619.761 Base-Backbone interact. energy: -2.101 local terms energy: -587.150332 where: bonds (distance) C4'-P energy: -96.949 bonds (distance) P-C4' energy: -114.101 flat angles C4'-P-C4' energy: -138.114 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -181.108 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1988.840284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.840284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.015916 (E_RNA) where: Base-Base interactions energy: -1421.685 where: short stacking energy: -569.089 Base-Backbone interact. energy: -0.827 local terms energy: -577.503969 where: bonds (distance) C4'-P energy: -112.328 bonds (distance) P-C4' energy: -90.813 flat angles C4'-P-C4' energy: -131.421 flat angles P-C4'-P energy: -76.017 tors. eta vs tors. theta energy: -166.925 Dist. restrs. and SS energy: 11.176 (S_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: 370 Temperature: 0.900000 Total energy: -2567.529062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.529062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.731505 (E_RNA) where: Base-Base interactions energy: -1827.733 where: short stacking energy: -754.588 Base-Backbone interact. energy: -4.061 local terms energy: -739.937586 where: bonds (distance) C4'-P energy: -131.954 bonds (distance) P-C4' energy: -129.061 flat angles C4'-P-C4' energy: -151.913 flat angles P-C4'-P energy: -101.950 tors. eta vs tors. theta energy: -225.061 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2529.170231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.170231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.245311 (E_RNA) where: Base-Base interactions energy: -1817.082 where: short stacking energy: -771.775 Base-Backbone interact. energy: -4.890 local terms energy: -711.272836 where: bonds (distance) C4'-P energy: -119.136 bonds (distance) P-C4' energy: -123.482 flat angles C4'-P-C4' energy: -146.043 flat angles P-C4'-P energy: -101.112 tors. eta vs tors. theta energy: -221.499 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2445.372379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.372379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.177692 (E_RNA) where: Base-Base interactions energy: -1726.405 where: short stacking energy: -731.693 Base-Backbone interact. energy: 0.258 local terms energy: -723.030410 where: bonds (distance) C4'-P energy: -132.036 bonds (distance) P-C4' energy: -130.583 flat angles C4'-P-C4' energy: -154.640 flat angles P-C4'-P energy: -96.239 tors. eta vs tors. theta energy: -209.533 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2406.125809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.125809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.704042 (E_RNA) where: Base-Base interactions energy: -1711.390 where: short stacking energy: -709.971 Base-Backbone interact. energy: -5.243 local terms energy: -693.071494 where: bonds (distance) C4'-P energy: -125.020 bonds (distance) P-C4' energy: -124.304 flat angles C4'-P-C4' energy: -133.736 flat angles P-C4'-P energy: -98.223 tors. eta vs tors. theta energy: -211.789 Dist. restrs. and SS energy: 3.578 (S_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: 370 Temperature: 1.100000 Total energy: -2375.407590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.407590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.964813 (E_RNA) where: Base-Base interactions energy: -1713.435 where: short stacking energy: -719.287 Base-Backbone interact. energy: -2.342 local terms energy: -663.187147 where: bonds (distance) C4'-P energy: -106.855 bonds (distance) P-C4' energy: -119.247 flat angles C4'-P-C4' energy: -143.532 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -209.568 Dist. restrs. and SS energy: 3.557 (S_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: 370 Temperature: 1.150000 Total energy: -2323.292324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.292324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.050235 (E_RNA) where: Base-Base interactions energy: -1651.116 where: short stacking energy: -700.297 Base-Backbone interact. energy: 0.008 local terms energy: -674.942392 where: bonds (distance) C4'-P energy: -105.230 bonds (distance) P-C4' energy: -105.898 flat angles C4'-P-C4' energy: -144.705 flat angles P-C4'-P energy: -104.737 tors. eta vs tors. theta energy: -214.372 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2219.312724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.312724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.012931 (E_RNA) where: Base-Base interactions energy: -1615.302 where: short stacking energy: -658.403 Base-Backbone interact. energy: -0.644 local terms energy: -607.067634 where: bonds (distance) C4'-P energy: -101.468 bonds (distance) P-C4' energy: -110.629 flat angles C4'-P-C4' energy: -132.130 flat angles P-C4'-P energy: -77.972 tors. eta vs tors. theta energy: -184.868 Dist. restrs. and SS energy: 3.700 (S_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: -2163.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.993173 (E_RNA) where: Base-Base interactions energy: -1555.004 where: short stacking energy: -622.918 Base-Backbone interact. energy: -0.538 local terms energy: -618.450810 where: bonds (distance) C4'-P energy: -118.531 bonds (distance) P-C4' energy: -118.318 flat angles C4'-P-C4' energy: -129.869 flat angles P-C4'-P energy: -71.683 tors. eta vs tors. theta energy: -180.048 Dist. restrs. and SS energy: 10.016 (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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2135.019543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.019543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.280548 (E_RNA) where: Base-Base interactions energy: -1553.606 where: short stacking energy: -631.236 Base-Backbone interact. energy: -3.169 local terms energy: -583.505642 where: bonds (distance) C4'-P energy: -89.464 bonds (distance) P-C4' energy: -87.767 flat angles C4'-P-C4' energy: -127.650 flat angles P-C4'-P energy: -82.571 tors. eta vs tors. theta energy: -196.053 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1984.268150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.268150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.781332 (E_RNA) where: Base-Base interactions energy: -1457.458 where: short stacking energy: -582.370 Base-Backbone interact. energy: -0.751 local terms energy: -538.572820 where: bonds (distance) C4'-P energy: -103.858 bonds (distance) P-C4' energy: -94.858 flat angles C4'-P-C4' energy: -106.202 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -169.725 Dist. restrs. and SS energy: 12.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2589.699725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.699725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.999434 (E_RNA) where: Base-Base interactions energy: -1842.294 where: short stacking energy: -769.759 Base-Backbone interact. energy: -2.250 local terms energy: -748.455615 where: bonds (distance) C4'-P energy: -133.678 bonds (distance) P-C4' energy: -119.708 flat angles C4'-P-C4' energy: -160.518 flat angles P-C4'-P energy: -104.955 tors. eta vs tors. theta energy: -229.596 Dist. restrs. and SS energy: 3.300 (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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2563.302716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.302716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.586986 (E_RNA) where: Base-Base interactions energy: -1835.893 where: short stacking energy: -761.400 Base-Backbone interact. energy: -4.678 local terms energy: -725.016021 where: bonds (distance) C4'-P energy: -133.783 bonds (distance) P-C4' energy: -125.050 flat angles C4'-P-C4' energy: -151.836 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -214.009 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2447.701871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.701871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.073539 (E_RNA) where: Base-Base interactions energy: -1747.655 where: short stacking energy: -731.699 Base-Backbone interact. energy: -1.556 local terms energy: -699.862092 where: bonds (distance) C4'-P energy: -130.695 bonds (distance) P-C4' energy: -95.765 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -102.905 tors. eta vs tors. theta energy: -216.715 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2415.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.205496 (E_RNA) where: Base-Base interactions energy: -1714.788 where: short stacking energy: -691.550 Base-Backbone interact. energy: -0.929 local terms energy: -701.488839 where: bonds (distance) C4'-P energy: -122.584 bonds (distance) P-C4' energy: -119.478 flat angles C4'-P-C4' energy: -155.165 flat angles P-C4'-P energy: -104.917 tors. eta vs tors. theta energy: -199.346 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2397.857392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.857392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.018291 (E_RNA) where: Base-Base interactions energy: -1697.794 where: short stacking energy: -706.475 Base-Backbone interact. energy: -2.607 local terms energy: -704.616753 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -135.997 flat angles C4'-P-C4' energy: -139.734 flat angles P-C4'-P energy: -96.305 tors. eta vs tors. theta energy: -209.080 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2317.415433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.415433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.582736 (E_RNA) where: Base-Base interactions energy: -1647.831 where: short stacking energy: -676.589 Base-Backbone interact. energy: -3.207 local terms energy: -669.544049 where: bonds (distance) C4'-P energy: -110.874 bonds (distance) P-C4' energy: -115.323 flat angles C4'-P-C4' energy: -135.804 flat angles P-C4'-P energy: -87.624 tors. eta vs tors. theta energy: -219.919 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2236.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.537709 (E_RNA) where: Base-Base interactions energy: -1652.752 where: short stacking energy: -669.312 Base-Backbone interact. energy: -0.091 local terms energy: -588.694388 where: bonds (distance) C4'-P energy: -101.710 bonds (distance) P-C4' energy: -86.573 flat angles C4'-P-C4' energy: -128.267 flat angles P-C4'-P energy: -74.795 tors. eta vs tors. theta energy: -197.349 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2171.159823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.159823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.483023 (E_RNA) where: Base-Base interactions energy: -1569.488 where: short stacking energy: -643.265 Base-Backbone interact. energy: 2.083 local terms energy: -609.077657 where: bonds (distance) C4'-P energy: -112.602 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -115.920 flat angles P-C4'-P energy: -70.219 tors. eta vs tors. theta energy: -187.822 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2161.813228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.813228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.020585 (E_RNA) where: Base-Base interactions energy: -1584.987 where: short stacking energy: -645.229 Base-Backbone interact. energy: 0.415 local terms energy: -585.447691 where: bonds (distance) C4'-P energy: -88.796 bonds (distance) P-C4' energy: -115.423 flat angles C4'-P-C4' energy: -103.552 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -197.563 Dist. restrs. and SS energy: 8.207 (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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -2014.967840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.967840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.629700 (E_RNA) where: Base-Base interactions energy: -1463.095 where: short stacking energy: -592.480 Base-Backbone interact. energy: -2.246 local terms energy: -568.288257 where: bonds (distance) C4'-P energy: -78.818 bonds (distance) P-C4' energy: -121.803 flat angles C4'-P-C4' energy: -126.958 flat angles P-C4'-P energy: -67.472 tors. eta vs tors. theta energy: -173.237 Dist. restrs. and SS energy: 18.662 (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: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2567.799071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.799071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.298630 (E_RNA) where: Base-Base interactions energy: -1840.374 where: short stacking energy: -742.986 Base-Backbone interact. energy: 0.586 local terms energy: -731.510576 where: bonds (distance) C4'-P energy: -132.581 bonds (distance) P-C4' energy: -127.201 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -102.582 tors. eta vs tors. theta energy: -221.997 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2561.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.259565 (E_RNA) where: Base-Base interactions energy: -1841.712 where: short stacking energy: -762.991 Base-Backbone interact. energy: -2.134 local terms energy: -720.413834 where: bonds (distance) C4'-P energy: -127.881 bonds (distance) P-C4' energy: -141.789 flat angles C4'-P-C4' energy: -142.090 flat angles P-C4'-P energy: -92.317 tors. eta vs tors. theta energy: -216.336 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2447.801229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.801229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.138851 (E_RNA) where: Base-Base interactions energy: -1743.966 where: short stacking energy: -748.536 Base-Backbone interact. energy: 0.132 local terms energy: -706.304328 where: bonds (distance) C4'-P energy: -129.684 bonds (distance) P-C4' energy: -128.564 flat angles C4'-P-C4' energy: -149.890 flat angles P-C4'-P energy: -86.071 tors. eta vs tors. theta energy: -212.094 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2403.018836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.018836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.756894 (E_RNA) where: Base-Base interactions energy: -1723.427 where: short stacking energy: -701.525 Base-Backbone interact. energy: -3.154 local terms energy: -684.175904 where: bonds (distance) C4'-P energy: -126.590 bonds (distance) P-C4' energy: -112.312 flat angles C4'-P-C4' energy: -140.213 flat angles P-C4'-P energy: -95.821 tors. eta vs tors. theta energy: -209.240 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2359.375634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.375634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.704303 (E_RNA) where: Base-Base interactions energy: -1695.800 where: short stacking energy: -686.236 Base-Backbone interact. energy: -0.662 local terms energy: -666.242172 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -115.431 flat angles C4'-P-C4' energy: -129.080 flat angles P-C4'-P energy: -112.571 tors. eta vs tors. theta energy: -202.930 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2327.986798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.986798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.700169 (E_RNA) where: Base-Base interactions energy: -1690.933 where: short stacking energy: -711.039 Base-Backbone interact. energy: -3.635 local terms energy: -636.131709 where: bonds (distance) C4'-P energy: -103.158 bonds (distance) P-C4' energy: -96.473 flat angles C4'-P-C4' energy: -141.696 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -215.198 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2250.917987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.917987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.438493 (E_RNA) where: Base-Base interactions energy: -1618.906 where: short stacking energy: -671.960 Base-Backbone interact. energy: -1.665 local terms energy: -635.867352 where: bonds (distance) C4'-P energy: -103.917 bonds (distance) P-C4' energy: -107.379 flat angles C4'-P-C4' energy: -141.393 flat angles P-C4'-P energy: -89.794 tors. eta vs tors. theta energy: -193.385 Dist. restrs. and SS energy: 5.521 (S_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: -2145.752224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.752224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.114570 (E_RNA) where: Base-Base interactions energy: -1569.396 where: short stacking energy: -613.739 Base-Backbone interact. energy: 0.016 local terms energy: -580.734088 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -112.433 flat angles C4'-P-C4' energy: -125.363 flat angles P-C4'-P energy: -73.353 tors. eta vs tors. theta energy: -171.598 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2169.181575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.181575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.373152 (E_RNA) where: Base-Base interactions energy: -1585.450 where: short stacking energy: -637.351 Base-Backbone interact. energy: -0.804 local terms energy: -588.118961 where: bonds (distance) C4'-P energy: -94.538 bonds (distance) P-C4' energy: -99.541 flat angles C4'-P-C4' energy: -130.206 flat angles P-C4'-P energy: -87.592 tors. eta vs tors. theta energy: -176.242 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -2047.384814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.384814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.108047 (E_RNA) where: Base-Base interactions energy: -1470.822 where: short stacking energy: -605.225 Base-Backbone interact. energy: -2.129 local terms energy: -582.157428 where: bonds (distance) C4'-P energy: -111.527 bonds (distance) P-C4' energy: -88.476 flat angles C4'-P-C4' energy: -127.507 flat angles P-C4'-P energy: -81.032 tors. eta vs tors. theta energy: -173.615 Dist. restrs. and SS energy: 7.723 (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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2571.262852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.262852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.455694 (E_RNA) where: Base-Base interactions energy: -1849.632 where: short stacking energy: -755.487 Base-Backbone interact. energy: 0.426 local terms energy: -725.249533 where: bonds (distance) C4'-P energy: -128.565 bonds (distance) P-C4' energy: -146.729 flat angles C4'-P-C4' energy: -135.078 flat angles P-C4'-P energy: -102.457 tors. eta vs tors. theta energy: -212.421 Dist. restrs. and SS energy: 3.193 (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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2562.554139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.554139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.056750 (E_RNA) where: Base-Base interactions energy: -1839.723 where: short stacking energy: -755.419 Base-Backbone interact. energy: -3.999 local terms energy: -721.335547 where: bonds (distance) C4'-P energy: -122.577 bonds (distance) P-C4' energy: -132.174 flat angles C4'-P-C4' energy: -149.204 flat angles P-C4'-P energy: -95.977 tors. eta vs tors. theta energy: -221.403 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2451.547707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.547707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.028889 (E_RNA) where: Base-Base interactions energy: -1737.536 where: short stacking energy: -709.260 Base-Backbone interact. energy: -4.365 local terms energy: -711.127171 where: bonds (distance) C4'-P energy: -129.486 bonds (distance) P-C4' energy: -125.913 flat angles C4'-P-C4' energy: -149.993 flat angles P-C4'-P energy: -98.008 tors. eta vs tors. theta energy: -207.727 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2420.518913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.518913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.787123 (E_RNA) where: Base-Base interactions energy: -1740.357 where: short stacking energy: -737.475 Base-Backbone interact. energy: -3.560 local terms energy: -680.870053 where: bonds (distance) C4'-P energy: -107.184 bonds (distance) P-C4' energy: -113.558 flat angles C4'-P-C4' energy: -150.577 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -216.842 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2394.562743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.562743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.116631 (E_RNA) where: Base-Base interactions energy: -1737.361 where: short stacking energy: -708.305 Base-Backbone interact. energy: -1.531 local terms energy: -658.223734 where: bonds (distance) C4'-P energy: -104.372 bonds (distance) P-C4' energy: -127.775 flat angles C4'-P-C4' energy: -126.445 flat angles P-C4'-P energy: -89.037 tors. eta vs tors. theta energy: -210.594 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: 373 Temperature: 1.150000 Total energy: -2272.394358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.394358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.998086 (E_RNA) where: Base-Base interactions energy: -1621.455 where: short stacking energy: -684.173 Base-Backbone interact. energy: -2.568 local terms energy: -653.974642 where: bonds (distance) C4'-P energy: -118.237 bonds (distance) P-C4' energy: -105.766 flat angles C4'-P-C4' energy: -140.448 flat angles P-C4'-P energy: -82.090 tors. eta vs tors. theta energy: -207.433 Dist. restrs. and SS energy: 5.604 (S_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: 373 Temperature: 1.200000 Total energy: -2236.864534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.864534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.972379 (E_RNA) where: Base-Base interactions energy: -1618.556 where: short stacking energy: -646.085 Base-Backbone interact. energy: -2.613 local terms energy: -620.802801 where: bonds (distance) C4'-P energy: -122.610 bonds (distance) P-C4' energy: -111.973 flat angles C4'-P-C4' energy: -123.597 flat angles P-C4'-P energy: -75.615 tors. eta vs tors. theta energy: -187.008 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2161.057448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.452370 (E_RNA) where: Base-Base interactions energy: -1576.805 where: short stacking energy: -622.043 Base-Backbone interact. energy: 0.684 local terms energy: -589.330933 where: bonds (distance) C4'-P energy: -97.722 bonds (distance) P-C4' energy: -112.122 flat angles C4'-P-C4' energy: -114.219 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -184.795 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2138.221036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.221036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.562446 (E_RNA) where: Base-Base interactions energy: -1564.666 where: short stacking energy: -629.262 Base-Backbone interact. energy: -2.700 local terms energy: -575.196560 where: bonds (distance) C4'-P energy: -85.980 bonds (distance) P-C4' energy: -95.018 flat angles C4'-P-C4' energy: -129.017 flat angles P-C4'-P energy: -81.055 tors. eta vs tors. theta energy: -184.127 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1995.685003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.685003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.879479 (E_RNA) where: Base-Base interactions energy: -1439.988 where: short stacking energy: -560.576 Base-Backbone interact. energy: 1.563 local terms energy: -563.454116 where: bonds (distance) C4'-P energy: -91.290 bonds (distance) P-C4' energy: -105.644 flat angles C4'-P-C4' energy: -118.220 flat angles P-C4'-P energy: -78.086 tors. eta vs tors. theta energy: -170.213 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2570.136688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.136688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.481927 (E_RNA) where: Base-Base interactions energy: -1827.974 where: short stacking energy: -752.495 Base-Backbone interact. energy: -4.907 local terms energy: -740.601594 where: bonds (distance) C4'-P energy: -127.299 bonds (distance) P-C4' energy: -138.605 flat angles C4'-P-C4' energy: -152.490 flat angles P-C4'-P energy: -103.121 tors. eta vs tors. theta energy: -219.087 Dist. restrs. and SS energy: 3.345 (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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2533.654416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.654416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.535481 (E_RNA) where: Base-Base interactions energy: -1817.018 where: short stacking energy: -753.120 Base-Backbone interact. energy: 0.383 local terms energy: -720.900155 where: bonds (distance) C4'-P energy: -127.175 bonds (distance) P-C4' energy: -132.354 flat angles C4'-P-C4' energy: -143.666 flat angles P-C4'-P energy: -102.189 tors. eta vs tors. theta energy: -215.516 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2460.224159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.224159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.001968 (E_RNA) where: Base-Base interactions energy: -1760.158 where: short stacking energy: -737.724 Base-Backbone interact. energy: -2.807 local terms energy: -701.037129 where: bonds (distance) C4'-P energy: -109.253 bonds (distance) P-C4' energy: -139.593 flat angles C4'-P-C4' energy: -153.301 flat angles P-C4'-P energy: -91.726 tors. eta vs tors. theta energy: -207.165 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2401.609624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.609624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.944624 (E_RNA) where: Base-Base interactions energy: -1722.361 where: short stacking energy: -707.217 Base-Backbone interact. energy: -3.017 local terms energy: -678.566909 where: bonds (distance) C4'-P energy: -108.609 bonds (distance) P-C4' energy: -128.848 flat angles C4'-P-C4' energy: -139.091 flat angles P-C4'-P energy: -100.834 tors. eta vs tors. theta energy: -201.184 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2400.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.103351 (E_RNA) where: Base-Base interactions energy: -1756.228 where: short stacking energy: -703.555 Base-Backbone interact. energy: -1.898 local terms energy: -643.977519 where: bonds (distance) C4'-P energy: -104.549 bonds (distance) P-C4' energy: -94.631 flat angles C4'-P-C4' energy: -141.900 flat angles P-C4'-P energy: -99.649 tors. eta vs tors. theta energy: -203.248 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2286.899952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.899952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.903148 (E_RNA) where: Base-Base interactions energy: -1659.532 where: short stacking energy: -679.778 Base-Backbone interact. energy: 0.182 local terms energy: -631.552817 where: bonds (distance) C4'-P energy: -94.950 bonds (distance) P-C4' energy: -118.189 flat angles C4'-P-C4' energy: -140.219 flat angles P-C4'-P energy: -88.586 tors. eta vs tors. theta energy: -189.608 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2254.291733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.291733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.662713 (E_RNA) where: Base-Base interactions energy: -1630.208 where: short stacking energy: -688.100 Base-Backbone interact. energy: -5.118 local terms energy: -623.336653 where: bonds (distance) C4'-P energy: -112.388 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -132.784 flat angles P-C4'-P energy: -78.487 tors. eta vs tors. theta energy: -191.118 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2146.953578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.953578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.055035 (E_RNA) where: Base-Base interactions energy: -1546.534 where: short stacking energy: -651.958 Base-Backbone interact. energy: 3.029 local terms energy: -611.550023 where: bonds (distance) C4'-P energy: -111.992 bonds (distance) P-C4' energy: -111.012 flat angles C4'-P-C4' energy: -121.244 flat angles P-C4'-P energy: -87.837 tors. eta vs tors. theta energy: -179.466 Dist. restrs. and SS energy: 8.101 (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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2164.580080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.580080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.670664 (E_RNA) where: Base-Base interactions energy: -1556.994 where: short stacking energy: -631.103 Base-Backbone interact. energy: -0.551 local terms energy: -614.125278 where: bonds (distance) C4'-P energy: -112.723 bonds (distance) P-C4' energy: -117.354 flat angles C4'-P-C4' energy: -118.954 flat angles P-C4'-P energy: -79.784 tors. eta vs tors. theta energy: -185.310 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -2010.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.317672 (E_RNA) where: Base-Base interactions energy: -1439.810 where: short stacking energy: -571.968 Base-Backbone interact. energy: -2.080 local terms energy: -575.427154 where: bonds (distance) C4'-P energy: -91.241 bonds (distance) P-C4' energy: -116.838 flat angles C4'-P-C4' energy: -118.570 flat angles P-C4'-P energy: -74.930 tors. eta vs tors. theta energy: -173.848 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2578.535048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.535048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.364932 (E_RNA) where: Base-Base interactions energy: -1847.493 where: short stacking energy: -762.072 Base-Backbone interact. energy: 1.429 local terms energy: -735.301077 where: bonds (distance) C4'-P energy: -119.030 bonds (distance) P-C4' energy: -135.289 flat angles C4'-P-C4' energy: -151.935 flat angles P-C4'-P energy: -102.563 tors. eta vs tors. theta energy: -226.484 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2537.974055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.974055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.663649 (E_RNA) where: Base-Base interactions energy: -1805.463 where: short stacking energy: -753.294 Base-Backbone interact. energy: -2.539 local terms energy: -732.661650 where: bonds (distance) C4'-P energy: -128.994 bonds (distance) P-C4' energy: -125.105 flat angles C4'-P-C4' energy: -159.212 flat angles P-C4'-P energy: -99.705 tors. eta vs tors. theta energy: -219.646 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2470.674677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.674677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.645204 (E_RNA) where: Base-Base interactions energy: -1767.762 where: short stacking energy: -721.127 Base-Backbone interact. energy: -2.249 local terms energy: -706.633963 where: bonds (distance) C4'-P energy: -121.281 bonds (distance) P-C4' energy: -118.804 flat angles C4'-P-C4' energy: -147.506 flat angles P-C4'-P energy: -106.635 tors. eta vs tors. theta energy: -212.408 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2420.853875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.853875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.901052 (E_RNA) where: Base-Base interactions energy: -1714.359 where: short stacking energy: -708.633 Base-Backbone interact. energy: -1.679 local terms energy: -708.863486 where: bonds (distance) C4'-P energy: -127.121 bonds (distance) P-C4' energy: -134.571 flat angles C4'-P-C4' energy: -151.512 flat angles P-C4'-P energy: -85.038 tors. eta vs tors. theta energy: -210.621 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2390.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.307263 (E_RNA) where: Base-Base interactions energy: -1717.423 where: short stacking energy: -680.192 Base-Backbone interact. energy: -0.655 local terms energy: -675.229158 where: bonds (distance) C4'-P energy: -113.713 bonds (distance) P-C4' energy: -120.665 flat angles C4'-P-C4' energy: -148.695 flat angles P-C4'-P energy: -97.728 tors. eta vs tors. theta energy: -194.428 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2244.872609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.872609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.388077 (E_RNA) where: Base-Base interactions energy: -1607.261 where: short stacking energy: -640.962 Base-Backbone interact. energy: -2.073 local terms energy: -639.053949 where: bonds (distance) C4'-P energy: -98.183 bonds (distance) P-C4' energy: -106.951 flat angles C4'-P-C4' energy: -140.761 flat angles P-C4'-P energy: -93.466 tors. eta vs tors. theta energy: -199.694 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2248.794243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.794243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.740721 (E_RNA) where: Base-Base interactions energy: -1616.866 where: short stacking energy: -648.131 Base-Backbone interact. energy: 0.726 local terms energy: -641.600007 where: bonds (distance) C4'-P energy: -124.595 bonds (distance) P-C4' energy: -101.280 flat angles C4'-P-C4' energy: -135.926 flat angles P-C4'-P energy: -94.442 tors. eta vs tors. theta energy: -185.356 Dist. restrs. and SS energy: 8.946 (S_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: -2102.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.867103 (E_RNA) where: Base-Base interactions energy: -1507.810 where: short stacking energy: -606.914 Base-Backbone interact. energy: -4.688 local terms energy: -601.369140 where: bonds (distance) C4'-P energy: -115.383 bonds (distance) P-C4' energy: -106.936 flat angles C4'-P-C4' energy: -128.162 flat angles P-C4'-P energy: -77.236 tors. eta vs tors. theta energy: -173.651 Dist. restrs. and SS energy: 10.949 (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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2143.301244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.061030 (E_RNA) where: Base-Base interactions energy: -1557.038 where: short stacking energy: -633.649 Base-Backbone interact. energy: -2.213 local terms energy: -589.809950 where: bonds (distance) C4'-P energy: -101.644 bonds (distance) P-C4' energy: -85.059 flat angles C4'-P-C4' energy: -129.834 flat angles P-C4'-P energy: -91.770 tors. eta vs tors. theta energy: -181.503 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1978.650187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.650187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.447731 (E_RNA) where: Base-Base interactions energy: -1430.119 where: short stacking energy: -571.930 Base-Backbone interact. energy: -1.308 local terms energy: -556.020588 where: bonds (distance) C4'-P energy: -85.474 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -135.956 flat angles P-C4'-P energy: -75.797 tors. eta vs tors. theta energy: -171.429 Dist. restrs. and SS energy: 8.798 (S_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: 376 Temperature: 0.900000 Total energy: -2579.007857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.007857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.961646 (E_RNA) where: Base-Base interactions energy: -1836.183 where: short stacking energy: -730.764 Base-Backbone interact. energy: 2.938 local terms energy: -750.715982 where: bonds (distance) C4'-P energy: -139.752 bonds (distance) P-C4' energy: -126.933 flat angles C4'-P-C4' energy: -153.781 flat angles P-C4'-P energy: -111.120 tors. eta vs tors. theta energy: -219.131 Dist. restrs. and SS energy: 4.954 (S_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: 376 Temperature: 0.950000 Total energy: -2548.374838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.374838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.453861 (E_RNA) where: Base-Base interactions energy: -1834.635 where: short stacking energy: -758.347 Base-Backbone interact. energy: -3.405 local terms energy: -712.413609 where: bonds (distance) C4'-P energy: -120.852 bonds (distance) P-C4' energy: -117.285 flat angles C4'-P-C4' energy: -152.731 flat angles P-C4'-P energy: -96.754 tors. eta vs tors. theta energy: -224.791 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2474.483548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.483548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.958589 (E_RNA) where: Base-Base interactions energy: -1752.111 where: short stacking energy: -729.309 Base-Backbone interact. energy: -1.635 local terms energy: -725.212170 where: bonds (distance) C4'-P energy: -130.751 bonds (distance) P-C4' energy: -124.612 flat angles C4'-P-C4' energy: -142.242 flat angles P-C4'-P energy: -111.064 tors. eta vs tors. theta energy: -216.543 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2458.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.860332 (E_RNA) where: Base-Base interactions energy: -1768.754 where: short stacking energy: -726.356 Base-Backbone interact. energy: -0.889 local terms energy: -692.216594 where: bonds (distance) C4'-P energy: -125.067 bonds (distance) P-C4' energy: -114.858 flat angles C4'-P-C4' energy: -144.612 flat angles P-C4'-P energy: -96.003 tors. eta vs tors. theta energy: -211.677 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2386.897091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.897091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.120388 (E_RNA) where: Base-Base interactions energy: -1733.473 where: short stacking energy: -703.799 Base-Backbone interact. energy: -0.721 local terms energy: -654.926668 where: bonds (distance) C4'-P energy: -102.945 bonds (distance) P-C4' energy: -106.739 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -98.508 tors. eta vs tors. theta energy: -200.882 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2274.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.937452 (E_RNA) where: Base-Base interactions energy: -1614.515 where: short stacking energy: -677.038 Base-Backbone interact. energy: -3.894 local terms energy: -662.528790 where: bonds (distance) C4'-P energy: -118.207 bonds (distance) P-C4' energy: -113.619 flat angles C4'-P-C4' energy: -130.876 flat angles P-C4'-P energy: -91.529 tors. eta vs tors. theta energy: -208.298 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2198.044627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.044627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.741920 (E_RNA) where: Base-Base interactions energy: -1576.373 where: short stacking energy: -646.655 Base-Backbone interact. energy: -1.800 local terms energy: -626.568336 where: bonds (distance) C4'-P energy: -96.553 bonds (distance) P-C4' energy: -128.957 flat angles C4'-P-C4' energy: -130.591 flat angles P-C4'-P energy: -80.355 tors. eta vs tors. theta energy: -190.113 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2212.134623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.134623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.590873 (E_RNA) where: Base-Base interactions energy: -1570.327 where: short stacking energy: -648.349 Base-Backbone interact. energy: -4.212 local terms energy: -641.051506 where: bonds (distance) C4'-P energy: -107.985 bonds (distance) P-C4' energy: -105.680 flat angles C4'-P-C4' energy: -136.765 flat angles P-C4'-P energy: -100.429 tors. eta vs tors. theta energy: -190.193 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2176.826100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.826100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.870208 (E_RNA) where: Base-Base interactions energy: -1573.462 where: short stacking energy: -636.261 Base-Backbone interact. energy: 1.149 local terms energy: -609.556477 where: bonds (distance) C4'-P energy: -96.382 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -130.675 flat angles P-C4'-P energy: -97.390 tors. eta vs tors. theta energy: -191.817 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -2021.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.570316 (E_RNA) where: Base-Base interactions energy: -1466.600 where: short stacking energy: -584.294 Base-Backbone interact. energy: 0.358 local terms energy: -560.327903 where: bonds (distance) C4'-P energy: -93.111 bonds (distance) P-C4' energy: -112.629 flat angles C4'-P-C4' energy: -109.235 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -172.827 Dist. restrs. and SS energy: 5.254 (S_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: 377 Temperature: 0.900000 Total energy: -2561.733153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.733153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.340031 (E_RNA) where: Base-Base interactions energy: -1849.997 where: short stacking energy: -757.286 Base-Backbone interact. energy: -3.307 local terms energy: -713.035530 where: bonds (distance) C4'-P energy: -126.345 bonds (distance) P-C4' energy: -125.498 flat angles C4'-P-C4' energy: -147.366 flat angles P-C4'-P energy: -97.854 tors. eta vs tors. theta energy: -215.973 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2545.523728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.523728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.447195 (E_RNA) where: Base-Base interactions energy: -1788.198 where: short stacking energy: -739.674 Base-Backbone interact. energy: -1.852 local terms energy: -757.396919 where: bonds (distance) C4'-P energy: -135.417 bonds (distance) P-C4' energy: -147.984 flat angles C4'-P-C4' energy: -157.669 flat angles P-C4'-P energy: -94.171 tors. eta vs tors. theta energy: -222.156 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2482.385648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.385648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.501606 (E_RNA) where: Base-Base interactions energy: -1782.195 where: short stacking energy: -738.681 Base-Backbone interact. energy: 2.278 local terms energy: -707.584628 where: bonds (distance) C4'-P energy: -120.668 bonds (distance) P-C4' energy: -124.629 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -99.314 tors. eta vs tors. theta energy: -212.463 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2416.965234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.965234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.972166 (E_RNA) where: Base-Base interactions energy: -1757.331 where: short stacking energy: -709.117 Base-Backbone interact. energy: -0.948 local terms energy: -663.693016 where: bonds (distance) C4'-P energy: -111.405 bonds (distance) P-C4' energy: -109.054 flat angles C4'-P-C4' energy: -141.344 flat angles P-C4'-P energy: -98.395 tors. eta vs tors. theta energy: -203.495 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2359.178179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.178179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.043101 (E_RNA) where: Base-Base interactions energy: -1675.047 where: short stacking energy: -690.517 Base-Backbone interact. energy: -1.547 local terms energy: -685.449071 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -120.117 flat angles C4'-P-C4' energy: -147.690 flat angles P-C4'-P energy: -101.425 tors. eta vs tors. theta energy: -205.799 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2294.955799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.955799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.619129 (E_RNA) where: Base-Base interactions energy: -1639.584 where: short stacking energy: -660.809 Base-Backbone interact. energy: 0.616 local terms energy: -659.651216 where: bonds (distance) C4'-P energy: -108.485 bonds (distance) P-C4' energy: -134.186 flat angles C4'-P-C4' energy: -131.090 flat angles P-C4'-P energy: -74.693 tors. eta vs tors. theta energy: -211.197 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2179.578160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.578160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.752619 (E_RNA) where: Base-Base interactions energy: -1575.817 where: short stacking energy: -649.193 Base-Backbone interact. energy: -1.704 local terms energy: -616.231738 where: bonds (distance) C4'-P energy: -98.326 bonds (distance) P-C4' energy: -103.359 flat angles C4'-P-C4' energy: -123.819 flat angles P-C4'-P energy: -94.562 tors. eta vs tors. theta energy: -196.165 Dist. restrs. and SS energy: 14.174 (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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2178.515872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.515872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.209135 (E_RNA) where: Base-Base interactions energy: -1586.704 where: short stacking energy: -634.325 Base-Backbone interact. energy: -3.352 local terms energy: -593.152903 where: bonds (distance) C4'-P energy: -91.134 bonds (distance) P-C4' energy: -107.701 flat angles C4'-P-C4' energy: -131.353 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -187.300 Dist. restrs. and SS energy: 4.693 (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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2109.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.678189 (E_RNA) where: Base-Base interactions energy: -1508.885 where: short stacking energy: -607.906 Base-Backbone interact. energy: -0.575 local terms energy: -603.218574 where: bonds (distance) C4'-P energy: -111.519 bonds (distance) P-C4' energy: -100.247 flat angles C4'-P-C4' energy: -127.815 flat angles P-C4'-P energy: -83.291 tors. eta vs tors. theta energy: -180.347 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -2014.772710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.772710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.975945 (E_RNA) where: Base-Base interactions energy: -1466.909 where: short stacking energy: -565.205 Base-Backbone interact. energy: -3.236 local terms energy: -550.830646 where: bonds (distance) C4'-P energy: -93.446 bonds (distance) P-C4' energy: -85.602 flat angles C4'-P-C4' energy: -131.916 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -173.074 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2561.533334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.533334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.415215 (E_RNA) where: Base-Base interactions energy: -1826.081 where: short stacking energy: -757.336 Base-Backbone interact. energy: 1.068 local terms energy: -741.402637 where: bonds (distance) C4'-P energy: -120.137 bonds (distance) P-C4' energy: -134.818 flat angles C4'-P-C4' energy: -155.460 flat angles P-C4'-P energy: -110.727 tors. eta vs tors. theta energy: -220.262 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2525.893711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.893711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.919047 (E_RNA) where: Base-Base interactions energy: -1792.572 where: short stacking energy: -763.143 Base-Backbone interact. energy: -0.845 local terms energy: -734.502674 where: bonds (distance) C4'-P energy: -124.453 bonds (distance) P-C4' energy: -124.352 flat angles C4'-P-C4' energy: -155.569 flat angles P-C4'-P energy: -103.162 tors. eta vs tors. theta energy: -226.967 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2509.521223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.521223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.686738 (E_RNA) where: Base-Base interactions energy: -1785.685 where: short stacking energy: -739.149 Base-Backbone interact. energy: -1.681 local terms energy: -726.320924 where: bonds (distance) C4'-P energy: -129.716 bonds (distance) P-C4' energy: -127.359 flat angles C4'-P-C4' energy: -147.085 flat angles P-C4'-P energy: -100.127 tors. eta vs tors. theta energy: -222.035 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2415.080742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.080742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.177604 (E_RNA) where: Base-Base interactions energy: -1732.691 where: short stacking energy: -705.995 Base-Backbone interact. energy: -4.172 local terms energy: -681.314084 where: bonds (distance) C4'-P energy: -117.719 bonds (distance) P-C4' energy: -118.370 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -102.142 tors. eta vs tors. theta energy: -204.499 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: 378 Temperature: 1.100000 Total energy: -2368.099724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.099724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.083079 (E_RNA) where: Base-Base interactions energy: -1706.373 where: short stacking energy: -675.992 Base-Backbone interact. energy: 0.283 local terms energy: -664.993204 where: bonds (distance) C4'-P energy: -109.995 bonds (distance) P-C4' energy: -120.568 flat angles C4'-P-C4' energy: -143.009 flat angles P-C4'-P energy: -95.428 tors. eta vs tors. theta energy: -195.994 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2311.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.737995 (E_RNA) where: Base-Base interactions energy: -1680.247 where: short stacking energy: -694.045 Base-Backbone interact. energy: 1.983 local terms energy: -636.474310 where: bonds (distance) C4'-P energy: -106.441 bonds (distance) P-C4' energy: -127.174 flat angles C4'-P-C4' energy: -120.865 flat angles P-C4'-P energy: -86.341 tors. eta vs tors. theta energy: -195.652 Dist. restrs. and SS energy: 3.727 (S_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: 378 Temperature: 1.200000 Total energy: -2206.023396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.023396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.416599 (E_RNA) where: Base-Base interactions energy: -1600.083 where: short stacking energy: -649.045 Base-Backbone interact. energy: 1.099 local terms energy: -611.432550 where: bonds (distance) C4'-P energy: -112.461 bonds (distance) P-C4' energy: -96.274 flat angles C4'-P-C4' energy: -132.088 flat angles P-C4'-P energy: -72.423 tors. eta vs tors. theta energy: -198.186 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2166.236960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.236960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.701972 (E_RNA) where: Base-Base interactions energy: -1583.075 where: short stacking energy: -651.239 Base-Backbone interact. energy: -1.056 local terms energy: -593.571319 where: bonds (distance) C4'-P energy: -97.418 bonds (distance) P-C4' energy: -107.938 flat angles C4'-P-C4' energy: -120.915 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -190.843 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2113.111204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.111204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.444194 (E_RNA) where: Base-Base interactions energy: -1521.751 where: short stacking energy: -632.674 Base-Backbone interact. energy: 0.164 local terms energy: -595.857540 where: bonds (distance) C4'-P energy: -110.905 bonds (distance) P-C4' energy: -94.882 flat angles C4'-P-C4' energy: -117.245 flat angles P-C4'-P energy: -85.892 tors. eta vs tors. theta energy: -186.933 Dist. restrs. and SS energy: 4.333 (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: 378 Temperature: 1.350000 Total energy: -2018.479030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.479030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.945874 (E_RNA) where: Base-Base interactions energy: -1462.764 where: short stacking energy: -579.190 Base-Backbone interact. energy: -2.910 local terms energy: -563.272542 where: bonds (distance) C4'-P energy: -110.170 bonds (distance) P-C4' energy: -80.558 flat angles C4'-P-C4' energy: -125.996 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -175.525 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2555.731319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.731319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.340695 (E_RNA) where: Base-Base interactions energy: -1821.731 where: short stacking energy: -752.824 Base-Backbone interact. energy: 0.457 local terms energy: -736.067323 where: bonds (distance) C4'-P energy: -125.303 bonds (distance) P-C4' energy: -136.275 flat angles C4'-P-C4' energy: -151.226 flat angles P-C4'-P energy: -105.952 tors. eta vs tors. theta energy: -217.311 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2529.152113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.152113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.866720 (E_RNA) where: Base-Base interactions energy: -1797.375 where: short stacking energy: -758.163 Base-Backbone interact. energy: -2.276 local terms energy: -731.216071 where: bonds (distance) C4'-P energy: -125.325 bonds (distance) P-C4' energy: -133.458 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -102.991 tors. eta vs tors. theta energy: -213.866 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2476.389060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.389060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.050288 (E_RNA) where: Base-Base interactions energy: -1743.877 where: short stacking energy: -721.923 Base-Backbone interact. energy: -1.553 local terms energy: -734.619653 where: bonds (distance) C4'-P energy: -123.188 bonds (distance) P-C4' energy: -137.556 flat angles C4'-P-C4' energy: -154.114 flat angles P-C4'-P energy: -101.778 tors. eta vs tors. theta energy: -217.983 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2441.920717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.920717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.528945 (E_RNA) where: Base-Base interactions energy: -1750.767 where: short stacking energy: -723.367 Base-Backbone interact. energy: -1.865 local terms energy: -691.897669 where: bonds (distance) C4'-P energy: -121.666 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -136.727 flat angles P-C4'-P energy: -103.043 tors. eta vs tors. theta energy: -212.526 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2339.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.296284 (E_RNA) where: Base-Base interactions energy: -1694.949 where: short stacking energy: -682.684 Base-Backbone interact. energy: 0.415 local terms energy: -646.761430 where: bonds (distance) C4'-P energy: -103.583 bonds (distance) P-C4' energy: -123.890 flat angles C4'-P-C4' energy: -130.441 flat angles P-C4'-P energy: -86.579 tors. eta vs tors. theta energy: -202.269 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2285.653240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.653240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.694564 (E_RNA) where: Base-Base interactions energy: -1640.738 where: short stacking energy: -684.644 Base-Backbone interact. energy: -2.796 local terms energy: -646.161002 where: bonds (distance) C4'-P energy: -108.073 bonds (distance) P-C4' energy: -98.525 flat angles C4'-P-C4' energy: -144.089 flat angles P-C4'-P energy: -90.042 tors. eta vs tors. theta energy: -205.432 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2223.962084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.962084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.797130 (E_RNA) where: Base-Base interactions energy: -1628.557 where: short stacking energy: -637.536 Base-Backbone interact. energy: 0.448 local terms energy: -605.688394 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -105.468 flat angles C4'-P-C4' energy: -123.083 flat angles P-C4'-P energy: -69.918 tors. eta vs tors. theta energy: -188.199 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2160.074685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.074685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.357454 (E_RNA) where: Base-Base interactions energy: -1580.905 where: short stacking energy: -623.272 Base-Backbone interact. energy: 2.333 local terms energy: -586.785358 where: bonds (distance) C4'-P energy: -111.578 bonds (distance) P-C4' energy: -86.288 flat angles C4'-P-C4' energy: -120.670 flat angles P-C4'-P energy: -83.287 tors. eta vs tors. theta energy: -184.963 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2151.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.395824 (E_RNA) where: Base-Base interactions energy: -1524.763 where: short stacking energy: -627.588 Base-Backbone interact. energy: 2.534 local terms energy: -635.166773 where: bonds (distance) C4'-P energy: -101.834 bonds (distance) P-C4' energy: -103.722 flat angles C4'-P-C4' energy: -141.722 flat angles P-C4'-P energy: -83.355 tors. eta vs tors. theta energy: -204.534 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -2025.274310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.274310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.062052 (E_RNA) where: Base-Base interactions energy: -1483.859 where: short stacking energy: -604.180 Base-Backbone interact. energy: 1.699 local terms energy: -548.901884 where: bonds (distance) C4'-P energy: -98.795 bonds (distance) P-C4' energy: -79.607 flat angles C4'-P-C4' energy: -120.110 flat angles P-C4'-P energy: -85.078 tors. eta vs tors. theta energy: -165.312 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2575.932741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.932741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.732652 (E_RNA) where: Base-Base interactions energy: -1828.404 where: short stacking energy: -751.595 Base-Backbone interact. energy: -4.580 local terms energy: -745.748488 where: bonds (distance) C4'-P energy: -144.148 bonds (distance) P-C4' energy: -130.124 flat angles C4'-P-C4' energy: -143.329 flat angles P-C4'-P energy: -112.347 tors. eta vs tors. theta energy: -215.801 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2513.058081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.058081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.449411 (E_RNA) where: Base-Base interactions energy: -1793.169 where: short stacking energy: -749.349 Base-Backbone interact. energy: -1.532 local terms energy: -719.749115 where: bonds (distance) C4'-P energy: -119.311 bonds (distance) P-C4' energy: -122.306 flat angles C4'-P-C4' energy: -147.679 flat angles P-C4'-P energy: -108.702 tors. eta vs tors. theta energy: -221.752 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2465.781529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.781529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.907139 (E_RNA) where: Base-Base interactions energy: -1750.306 where: short stacking energy: -715.061 Base-Backbone interact. energy: 0.256 local terms energy: -718.857495 where: bonds (distance) C4'-P energy: -110.124 bonds (distance) P-C4' energy: -141.292 flat angles C4'-P-C4' energy: -146.971 flat angles P-C4'-P energy: -107.908 tors. eta vs tors. theta energy: -212.562 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2429.147483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.147483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.789998 (E_RNA) where: Base-Base interactions energy: -1749.066 where: short stacking energy: -709.688 Base-Backbone interact. energy: -0.983 local terms energy: -682.740913 where: bonds (distance) C4'-P energy: -121.739 bonds (distance) P-C4' energy: -124.136 flat angles C4'-P-C4' energy: -140.790 flat angles P-C4'-P energy: -83.350 tors. eta vs tors. theta energy: -212.726 Dist. restrs. and SS energy: 3.643 (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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2355.476187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.476187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.174721 (E_RNA) where: Base-Base interactions energy: -1706.188 where: short stacking energy: -700.199 Base-Backbone interact. energy: -1.221 local terms energy: -650.766548 where: bonds (distance) C4'-P energy: -93.110 bonds (distance) P-C4' energy: -123.536 flat angles C4'-P-C4' energy: -140.692 flat angles P-C4'-P energy: -95.330 tors. eta vs tors. theta energy: -198.098 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2281.747185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.747185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.691714 (E_RNA) where: Base-Base interactions energy: -1655.276 where: short stacking energy: -658.477 Base-Backbone interact. energy: -2.017 local terms energy: -627.398602 where: bonds (distance) C4'-P energy: -106.278 bonds (distance) P-C4' energy: -115.036 flat angles C4'-P-C4' energy: -136.248 flat angles P-C4'-P energy: -77.257 tors. eta vs tors. theta energy: -192.579 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2229.022391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.022391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.914320 (E_RNA) where: Base-Base interactions energy: -1616.206 where: short stacking energy: -671.937 Base-Backbone interact. energy: 3.628 local terms energy: -632.335818 where: bonds (distance) C4'-P energy: -105.250 bonds (distance) P-C4' energy: -112.998 flat angles C4'-P-C4' energy: -127.077 flat angles P-C4'-P energy: -87.154 tors. eta vs tors. theta energy: -199.857 Dist. restrs. and SS energy: 15.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2175.210672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.210672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.374758 (E_RNA) where: Base-Base interactions energy: -1561.077 where: short stacking energy: -635.513 Base-Backbone interact. energy: 6.576 local terms energy: -625.874194 where: bonds (distance) C4'-P energy: -114.212 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -147.180 flat angles P-C4'-P energy: -89.660 tors. eta vs tors. theta energy: -175.127 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2142.413945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.413945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.671487 (E_RNA) where: Base-Base interactions energy: -1539.137 where: short stacking energy: -631.116 Base-Backbone interact. energy: -2.374 local terms energy: -605.159693 where: bonds (distance) C4'-P energy: -79.053 bonds (distance) P-C4' energy: -109.341 flat angles C4'-P-C4' energy: -135.540 flat angles P-C4'-P energy: -79.792 tors. eta vs tors. theta energy: -201.433 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -2031.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.768747 (E_RNA) where: Base-Base interactions energy: -1490.907 where: short stacking energy: -597.286 Base-Backbone interact. energy: -0.562 local terms energy: -549.299422 where: bonds (distance) C4'-P energy: -88.886 bonds (distance) P-C4' energy: -96.455 flat angles C4'-P-C4' energy: -130.893 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -170.478 Dist. restrs. and SS energy: 8.847 (S_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: 381 Temperature: 0.900000 Total energy: -2557.426006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.426006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.628364 (E_RNA) where: Base-Base interactions energy: -1837.905 where: short stacking energy: -749.041 Base-Backbone interact. energy: -2.645 local terms energy: -720.079099 where: bonds (distance) C4'-P energy: -109.138 bonds (distance) P-C4' energy: -132.253 flat angles C4'-P-C4' energy: -151.954 flat angles P-C4'-P energy: -103.968 tors. eta vs tors. theta energy: -222.765 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2506.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.709217 (E_RNA) where: Base-Base interactions energy: -1805.232 where: short stacking energy: -743.558 Base-Backbone interact. energy: 1.831 local terms energy: -706.308409 where: bonds (distance) C4'-P energy: -130.422 bonds (distance) P-C4' energy: -124.059 flat angles C4'-P-C4' energy: -147.769 flat angles P-C4'-P energy: -86.981 tors. eta vs tors. theta energy: -217.078 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2457.593961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.593961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.436488 (E_RNA) where: Base-Base interactions energy: -1775.422 where: short stacking energy: -730.172 Base-Backbone interact. energy: -1.766 local terms energy: -684.248510 where: bonds (distance) C4'-P energy: -124.629 bonds (distance) P-C4' energy: -111.761 flat angles C4'-P-C4' energy: -141.760 flat angles P-C4'-P energy: -91.423 tors. eta vs tors. theta energy: -214.676 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2460.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.401204 (E_RNA) where: Base-Base interactions energy: -1773.413 where: short stacking energy: -724.645 Base-Backbone interact. energy: -2.295 local terms energy: -687.693038 where: bonds (distance) C4'-P energy: -115.965 bonds (distance) P-C4' energy: -120.702 flat angles C4'-P-C4' energy: -138.299 flat angles P-C4'-P energy: -95.525 tors. eta vs tors. theta energy: -217.203 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2359.505809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.505809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.188513 (E_RNA) where: Base-Base interactions energy: -1714.281 where: short stacking energy: -708.731 Base-Backbone interact. energy: 1.781 local terms energy: -649.688263 where: bonds (distance) C4'-P energy: -112.422 bonds (distance) P-C4' energy: -115.944 flat angles C4'-P-C4' energy: -133.481 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -206.998 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2250.537085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.537085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.762450 (E_RNA) where: Base-Base interactions energy: -1614.728 where: short stacking energy: -647.634 Base-Backbone interact. energy: 0.246 local terms energy: -652.279954 where: bonds (distance) C4'-P energy: -103.309 bonds (distance) P-C4' energy: -126.235 flat angles C4'-P-C4' energy: -138.934 flat angles P-C4'-P energy: -87.953 tors. eta vs tors. theta energy: -195.850 Dist. restrs. and SS energy: 16.225 (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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2243.544608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.544608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.863119 (E_RNA) where: Base-Base interactions energy: -1633.459 where: short stacking energy: -673.888 Base-Backbone interact. energy: 0.328 local terms energy: -615.732742 where: bonds (distance) C4'-P energy: -116.424 bonds (distance) P-C4' energy: -105.419 flat angles C4'-P-C4' energy: -128.939 flat angles P-C4'-P energy: -85.150 tors. eta vs tors. theta energy: -179.801 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2190.595735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.595735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.883843 (E_RNA) where: Base-Base interactions energy: -1583.408 where: short stacking energy: -644.024 Base-Backbone interact. energy: -3.941 local terms energy: -606.534584 where: bonds (distance) C4'-P energy: -109.286 bonds (distance) P-C4' energy: -108.339 flat angles C4'-P-C4' energy: -139.672 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -187.487 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -2115.635691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.456752 (E_RNA) where: Base-Base interactions energy: -1528.292 where: short stacking energy: -621.179 Base-Backbone interact. energy: 0.369 local terms energy: -593.533687 where: bonds (distance) C4'-P energy: -103.289 bonds (distance) P-C4' energy: -85.478 flat angles C4'-P-C4' energy: -130.411 flat angles P-C4'-P energy: -91.421 tors. eta vs tors. theta energy: -182.936 Dist. restrs. and SS energy: 5.821 (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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -2038.848363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.848363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.757081 (E_RNA) where: Base-Base interactions energy: -1500.812 where: short stacking energy: -597.158 Base-Backbone interact. energy: 0.866 local terms energy: -542.810578 where: bonds (distance) C4'-P energy: -79.404 bonds (distance) P-C4' energy: -95.922 flat angles C4'-P-C4' energy: -114.534 flat angles P-C4'-P energy: -72.107 tors. eta vs tors. theta energy: -180.844 Dist. restrs. and SS energy: 3.909 (S_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: 382 Temperature: 0.900000 Total energy: -2527.484773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.484773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.372487 (E_RNA) where: Base-Base interactions energy: -1827.188 where: short stacking energy: -757.403 Base-Backbone interact. energy: -0.360 local terms energy: -700.824563 where: bonds (distance) C4'-P energy: -116.790 bonds (distance) P-C4' energy: -126.657 flat angles C4'-P-C4' energy: -142.953 flat angles P-C4'-P energy: -94.331 tors. eta vs tors. theta energy: -220.095 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2513.629425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.629425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.336546 (E_RNA) where: Base-Base interactions energy: -1808.699 where: short stacking energy: -761.865 Base-Backbone interact. energy: -1.733 local terms energy: -706.904862 where: bonds (distance) C4'-P energy: -117.276 bonds (distance) P-C4' energy: -123.570 flat angles C4'-P-C4' energy: -152.651 flat angles P-C4'-P energy: -90.558 tors. eta vs tors. theta energy: -222.850 Dist. restrs. and SS energy: 3.707 (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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2439.183903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.183903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.217570 (E_RNA) where: Base-Base interactions energy: -1748.095 where: short stacking energy: -734.264 Base-Backbone interact. energy: -2.149 local terms energy: -693.973685 where: bonds (distance) C4'-P energy: -123.082 bonds (distance) P-C4' energy: -125.166 flat angles C4'-P-C4' energy: -138.496 flat angles P-C4'-P energy: -100.458 tors. eta vs tors. theta energy: -206.772 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2448.084502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.084502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.776225 (E_RNA) where: Base-Base interactions energy: -1748.628 where: short stacking energy: -722.462 Base-Backbone interact. energy: -1.850 local terms energy: -700.297785 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -111.576 flat angles C4'-P-C4' energy: -147.096 flat angles P-C4'-P energy: -107.525 tors. eta vs tors. theta energy: -209.674 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2360.745757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.745757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.721813 (E_RNA) where: Base-Base interactions energy: -1693.703 where: short stacking energy: -713.662 Base-Backbone interact. energy: -0.880 local terms energy: -669.139609 where: bonds (distance) C4'-P energy: -113.651 bonds (distance) P-C4' energy: -102.630 flat angles C4'-P-C4' energy: -150.078 flat angles P-C4'-P energy: -88.331 tors. eta vs tors. theta energy: -214.449 Dist. restrs. and SS energy: 2.976 (S_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: 382 Temperature: 1.150000 Total energy: -2208.699879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.699879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.154403 (E_RNA) where: Base-Base interactions energy: -1590.043 where: short stacking energy: -661.576 Base-Backbone interact. energy: -4.122 local terms energy: -622.990272 where: bonds (distance) C4'-P energy: -88.823 bonds (distance) P-C4' energy: -113.552 flat angles C4'-P-C4' energy: -136.655 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -192.085 Dist. restrs. and SS energy: 8.455 (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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2248.862166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.862166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.186883 (E_RNA) where: Base-Base interactions energy: -1621.464 where: short stacking energy: -677.889 Base-Backbone interact. energy: -1.348 local terms energy: -628.375108 where: bonds (distance) C4'-P energy: -104.752 bonds (distance) P-C4' energy: -99.255 flat angles C4'-P-C4' energy: -132.149 flat angles P-C4'-P energy: -90.941 tors. eta vs tors. theta energy: -201.279 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2180.811530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.811530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.031732 (E_RNA) where: Base-Base interactions energy: -1587.490 where: short stacking energy: -642.465 Base-Backbone interact. energy: -3.821 local terms energy: -595.720686 where: bonds (distance) C4'-P energy: -103.276 bonds (distance) P-C4' energy: -99.937 flat angles C4'-P-C4' energy: -132.372 flat angles P-C4'-P energy: -70.957 tors. eta vs tors. theta energy: -189.178 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2091.265364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.265364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.745991 (E_RNA) where: Base-Base interactions energy: -1538.595 where: short stacking energy: -627.612 Base-Backbone interact. energy: 1.731 local terms energy: -557.882297 where: bonds (distance) C4'-P energy: -94.927 bonds (distance) P-C4' energy: -96.495 flat angles C4'-P-C4' energy: -127.240 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -178.549 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -2040.333100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.333100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.764339 (E_RNA) where: Base-Base interactions energy: -1482.607 where: short stacking energy: -606.847 Base-Backbone interact. energy: -1.172 local terms energy: -565.985431 where: bonds (distance) C4'-P energy: -111.331 bonds (distance) P-C4' energy: -91.344 flat angles C4'-P-C4' energy: -119.069 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -176.086 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2539.524153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.839157 (E_RNA) where: Base-Base interactions energy: -1830.114 where: short stacking energy: -752.195 Base-Backbone interact. energy: 1.848 local terms energy: -713.572699 where: bonds (distance) C4'-P energy: -128.471 bonds (distance) P-C4' energy: -122.250 flat angles C4'-P-C4' energy: -147.529 flat angles P-C4'-P energy: -103.233 tors. eta vs tors. theta energy: -212.091 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2532.046547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.046547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.589863 (E_RNA) where: Base-Base interactions energy: -1818.449 where: short stacking energy: -749.562 Base-Backbone interact. energy: -3.151 local terms energy: -714.989889 where: bonds (distance) C4'-P energy: -109.459 bonds (distance) P-C4' energy: -131.591 flat angles C4'-P-C4' energy: -149.927 flat angles P-C4'-P energy: -102.764 tors. eta vs tors. theta energy: -221.249 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2446.649469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.649469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.187953 (E_RNA) where: Base-Base interactions energy: -1757.277 where: short stacking energy: -732.944 Base-Backbone interact. energy: -1.000 local terms energy: -692.911045 where: bonds (distance) C4'-P energy: -114.147 bonds (distance) P-C4' energy: -131.173 flat angles C4'-P-C4' energy: -147.073 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -206.868 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2423.034320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.034320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.617937 (E_RNA) where: Base-Base interactions energy: -1756.471 where: short stacking energy: -714.839 Base-Backbone interact. energy: -3.681 local terms energy: -665.465385 where: bonds (distance) C4'-P energy: -113.068 bonds (distance) P-C4' energy: -125.114 flat angles C4'-P-C4' energy: -142.190 flat angles P-C4'-P energy: -83.423 tors. eta vs tors. theta energy: -201.670 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2346.436659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.436659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.419852 (E_RNA) where: Base-Base interactions energy: -1685.878 where: short stacking energy: -710.886 Base-Backbone interact. energy: -1.070 local terms energy: -661.471568 where: bonds (distance) C4'-P energy: -95.527 bonds (distance) P-C4' energy: -115.110 flat angles C4'-P-C4' energy: -149.101 flat angles P-C4'-P energy: -96.851 tors. eta vs tors. theta energy: -204.882 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2282.953057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.953057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.419923 (E_RNA) where: Base-Base interactions energy: -1655.020 where: short stacking energy: -674.722 Base-Backbone interact. energy: 1.448 local terms energy: -634.847334 where: bonds (distance) C4'-P energy: -102.552 bonds (distance) P-C4' energy: -114.339 flat angles C4'-P-C4' energy: -135.265 flat angles P-C4'-P energy: -82.586 tors. eta vs tors. theta energy: -200.104 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2192.876765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.876765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.677718 (E_RNA) where: Base-Base interactions energy: -1580.296 where: short stacking energy: -652.001 Base-Backbone interact. energy: 1.878 local terms energy: -621.259852 where: bonds (distance) C4'-P energy: -111.870 bonds (distance) P-C4' energy: -109.693 flat angles C4'-P-C4' energy: -132.408 flat angles P-C4'-P energy: -77.166 tors. eta vs tors. theta energy: -190.124 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2182.686630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.686630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.111365 (E_RNA) where: Base-Base interactions energy: -1567.978 where: short stacking energy: -644.254 Base-Backbone interact. energy: -3.071 local terms energy: -615.062756 where: bonds (distance) C4'-P energy: -105.927 bonds (distance) P-C4' energy: -108.053 flat angles C4'-P-C4' energy: -125.572 flat angles P-C4'-P energy: -86.887 tors. eta vs tors. theta energy: -188.623 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2091.087171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.087171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.660214 (E_RNA) where: Base-Base interactions energy: -1498.992 where: short stacking energy: -595.495 Base-Backbone interact. energy: -0.789 local terms energy: -595.878983 where: bonds (distance) C4'-P energy: -100.680 bonds (distance) P-C4' energy: -113.767 flat angles C4'-P-C4' energy: -126.989 flat angles P-C4'-P energy: -76.020 tors. eta vs tors. theta energy: -178.423 Dist. restrs. and SS energy: 4.573 (S_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: 383 Temperature: 1.350000 Total energy: -2083.973203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.973203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.137996 (E_RNA) where: Base-Base interactions energy: -1517.336 where: short stacking energy: -602.827 Base-Backbone interact. energy: 1.085 local terms energy: -573.887714 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -106.437 flat angles C4'-P-C4' energy: -119.693 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -184.803 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2588.864665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.864665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.557871 (E_RNA) where: Base-Base interactions energy: -1854.743 where: short stacking energy: -760.955 Base-Backbone interact. energy: -4.066 local terms energy: -733.749164 where: bonds (distance) C4'-P energy: -127.308 bonds (distance) P-C4' energy: -122.630 flat angles C4'-P-C4' energy: -156.043 flat angles P-C4'-P energy: -108.136 tors. eta vs tors. theta energy: -219.632 Dist. restrs. and SS energy: 3.693 (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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2543.759593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.759593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.330449 (E_RNA) where: Base-Base interactions energy: -1841.122 where: short stacking energy: -753.603 Base-Backbone interact. energy: -2.204 local terms energy: -703.004824 where: bonds (distance) C4'-P energy: -123.184 bonds (distance) P-C4' energy: -125.505 flat angles C4'-P-C4' energy: -136.201 flat angles P-C4'-P energy: -107.205 tors. eta vs tors. theta energy: -210.910 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2474.840384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.840384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.363917 (E_RNA) where: Base-Base interactions energy: -1797.948 where: short stacking energy: -724.173 Base-Backbone interact. energy: -2.570 local terms energy: -677.845546 where: bonds (distance) C4'-P energy: -109.144 bonds (distance) P-C4' energy: -120.338 flat angles C4'-P-C4' energy: -138.849 flat angles P-C4'-P energy: -97.413 tors. eta vs tors. theta energy: -212.101 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2452.846716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.846716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.395701 (E_RNA) where: Base-Base interactions energy: -1761.572 where: short stacking energy: -735.828 Base-Backbone interact. energy: 1.768 local terms energy: -696.591527 where: bonds (distance) C4'-P energy: -115.802 bonds (distance) P-C4' energy: -133.093 flat angles C4'-P-C4' energy: -137.500 flat angles P-C4'-P energy: -96.534 tors. eta vs tors. theta energy: -213.662 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2366.818018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.818018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.129878 (E_RNA) where: Base-Base interactions energy: -1710.727 where: short stacking energy: -718.335 Base-Backbone interact. energy: -1.962 local terms energy: -656.440254 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -116.091 flat angles C4'-P-C4' energy: -141.136 flat angles P-C4'-P energy: -91.683 tors. eta vs tors. theta energy: -209.098 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2264.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.956350 (E_RNA) where: Base-Base interactions energy: -1653.671 where: short stacking energy: -675.507 Base-Backbone interact. energy: -2.180 local terms energy: -612.105277 where: bonds (distance) C4'-P energy: -96.754 bonds (distance) P-C4' energy: -96.517 flat angles C4'-P-C4' energy: -130.357 flat angles P-C4'-P energy: -88.475 tors. eta vs tors. theta energy: -200.003 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2211.956484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.956484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.521000 (E_RNA) where: Base-Base interactions energy: -1558.973 where: short stacking energy: -663.097 Base-Backbone interact. energy: -0.674 local terms energy: -658.874128 where: bonds (distance) C4'-P energy: -115.446 bonds (distance) P-C4' energy: -101.237 flat angles C4'-P-C4' energy: -146.632 flat angles P-C4'-P energy: -98.913 tors. eta vs tors. theta energy: -196.646 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2151.290487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.169323 (E_RNA) where: Base-Base interactions energy: -1566.839 where: short stacking energy: -626.130 Base-Backbone interact. energy: -0.985 local terms energy: -586.345711 where: bonds (distance) C4'-P energy: -98.444 bonds (distance) P-C4' energy: -100.236 flat angles C4'-P-C4' energy: -124.828 flat angles P-C4'-P energy: -80.770 tors. eta vs tors. theta energy: -182.067 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2098.961195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.961195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.770690 (E_RNA) where: Base-Base interactions energy: -1539.613 where: short stacking energy: -626.775 Base-Backbone interact. energy: 4.005 local terms energy: -567.162942 where: bonds (distance) C4'-P energy: -86.112 bonds (distance) P-C4' energy: -90.603 flat angles C4'-P-C4' energy: -120.295 flat angles P-C4'-P energy: -78.513 tors. eta vs tors. theta energy: -191.641 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -2069.930503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.930503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.241888 (E_RNA) where: Base-Base interactions energy: -1489.780 where: short stacking energy: -602.933 Base-Backbone interact. energy: -2.208 local terms energy: -582.253766 where: bonds (distance) C4'-P energy: -98.100 bonds (distance) P-C4' energy: -101.745 flat angles C4'-P-C4' energy: -124.593 flat angles P-C4'-P energy: -74.605 tors. eta vs tors. theta energy: -183.211 Dist. restrs. and SS energy: 4.311 (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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2587.389640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.389640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.067920 (E_RNA) where: Base-Base interactions energy: -1840.791 where: short stacking energy: -757.296 Base-Backbone interact. energy: -0.997 local terms energy: -749.280308 where: bonds (distance) C4'-P energy: -122.423 bonds (distance) P-C4' energy: -136.484 flat angles C4'-P-C4' energy: -153.654 flat angles P-C4'-P energy: -114.233 tors. eta vs tors. theta energy: -222.487 Dist. restrs. and SS energy: 3.678 (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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2506.875067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.875067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.229653 (E_RNA) where: Base-Base interactions energy: -1804.973 where: short stacking energy: -737.294 Base-Backbone interact. energy: -3.704 local terms energy: -703.551981 where: bonds (distance) C4'-P energy: -121.433 bonds (distance) P-C4' energy: -116.379 flat angles C4'-P-C4' energy: -162.146 flat angles P-C4'-P energy: -95.735 tors. eta vs tors. theta energy: -207.860 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2472.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.414687 (E_RNA) where: Base-Base interactions energy: -1755.742 where: short stacking energy: -713.818 Base-Backbone interact. energy: -3.599 local terms energy: -716.074382 where: bonds (distance) C4'-P energy: -129.518 bonds (distance) P-C4' energy: -129.022 flat angles C4'-P-C4' energy: -155.869 flat angles P-C4'-P energy: -95.282 tors. eta vs tors. theta energy: -206.383 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2429.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.954364 (E_RNA) where: Base-Base interactions energy: -1737.643 where: short stacking energy: -711.942 Base-Backbone interact. energy: -2.944 local terms energy: -692.367514 where: bonds (distance) C4'-P energy: -125.541 bonds (distance) P-C4' energy: -110.610 flat angles C4'-P-C4' energy: -148.457 flat angles P-C4'-P energy: -97.537 tors. eta vs tors. theta energy: -210.223 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2356.013845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.013845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.309227 (E_RNA) where: Base-Base interactions energy: -1687.087 where: short stacking energy: -698.337 Base-Backbone interact. energy: -1.831 local terms energy: -670.391638 where: bonds (distance) C4'-P energy: -110.528 bonds (distance) P-C4' energy: -124.790 flat angles C4'-P-C4' energy: -136.626 flat angles P-C4'-P energy: -100.866 tors. eta vs tors. theta energy: -197.581 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2319.849329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.849329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.171856 (E_RNA) where: Base-Base interactions energy: -1681.033 where: short stacking energy: -703.816 Base-Backbone interact. energy: -2.406 local terms energy: -639.733147 where: bonds (distance) C4'-P energy: -103.619 bonds (distance) P-C4' energy: -107.196 flat angles C4'-P-C4' energy: -138.164 flat angles P-C4'-P energy: -95.460 tors. eta vs tors. theta energy: -195.294 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2235.815999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.815999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.730239 (E_RNA) where: Base-Base interactions energy: -1596.657 where: short stacking energy: -651.620 Base-Backbone interact. energy: 3.530 local terms energy: -646.602631 where: bonds (distance) C4'-P energy: -110.416 bonds (distance) P-C4' energy: -123.747 flat angles C4'-P-C4' energy: -132.638 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -195.493 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2155.753574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.753574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.232211 (E_RNA) where: Base-Base interactions energy: -1565.774 where: short stacking energy: -652.791 Base-Backbone interact. energy: -0.820 local terms energy: -594.638088 where: bonds (distance) C4'-P energy: -98.267 bonds (distance) P-C4' energy: -82.319 flat angles C4'-P-C4' energy: -146.787 flat angles P-C4'-P energy: -83.296 tors. eta vs tors. theta energy: -183.969 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2099.129566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.129566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.489571 (E_RNA) where: Base-Base interactions energy: -1515.845 where: short stacking energy: -627.866 Base-Backbone interact. energy: -5.988 local terms energy: -582.656823 where: bonds (distance) C4'-P energy: -95.774 bonds (distance) P-C4' energy: -96.039 flat angles C4'-P-C4' energy: -122.565 flat angles P-C4'-P energy: -80.701 tors. eta vs tors. theta energy: -187.578 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -2048.761179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.761179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.687877 (E_RNA) where: Base-Base interactions energy: -1474.320 where: short stacking energy: -594.321 Base-Backbone interact. energy: -4.514 local terms energy: -576.853508 where: bonds (distance) C4'-P energy: -98.478 bonds (distance) P-C4' energy: -104.136 flat angles C4'-P-C4' energy: -120.068 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -170.630 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2585.727433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.727433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.499928 (E_RNA) where: Base-Base interactions energy: -1853.318 where: short stacking energy: -755.840 Base-Backbone interact. energy: -0.456 local terms energy: -734.725171 where: bonds (distance) C4'-P energy: -112.267 bonds (distance) P-C4' energy: -131.651 flat angles C4'-P-C4' energy: -156.031 flat angles P-C4'-P energy: -113.585 tors. eta vs tors. theta energy: -221.191 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2520.832879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.832879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.990052 (E_RNA) where: Base-Base interactions energy: -1805.613 where: short stacking energy: -712.652 Base-Backbone interact. energy: -0.680 local terms energy: -718.696389 where: bonds (distance) C4'-P energy: -120.574 bonds (distance) P-C4' energy: -123.858 flat angles C4'-P-C4' energy: -148.197 flat angles P-C4'-P energy: -105.202 tors. eta vs tors. theta energy: -220.865 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2454.076182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.076182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.021077 (E_RNA) where: Base-Base interactions energy: -1755.779 where: short stacking energy: -725.300 Base-Backbone interact. energy: -2.148 local terms energy: -702.094929 where: bonds (distance) C4'-P energy: -124.431 bonds (distance) P-C4' energy: -129.201 flat angles C4'-P-C4' energy: -148.013 flat angles P-C4'-P energy: -87.815 tors. eta vs tors. theta energy: -212.635 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2443.516930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.516930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.600028 (E_RNA) where: Base-Base interactions energy: -1779.070 where: short stacking energy: -722.561 Base-Backbone interact. energy: -1.794 local terms energy: -664.736184 where: bonds (distance) C4'-P energy: -120.663 bonds (distance) P-C4' energy: -103.179 flat angles C4'-P-C4' energy: -129.269 flat angles P-C4'-P energy: -95.656 tors. eta vs tors. theta energy: -215.969 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2364.787779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.787779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.281902 (E_RNA) where: Base-Base interactions energy: -1716.319 where: short stacking energy: -713.819 Base-Backbone interact. energy: -3.267 local terms energy: -647.696550 where: bonds (distance) C4'-P energy: -109.771 bonds (distance) P-C4' energy: -106.655 flat angles C4'-P-C4' energy: -143.457 flat angles P-C4'-P energy: -90.033 tors. eta vs tors. theta energy: -197.781 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2273.187926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.187926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.238229 (E_RNA) where: Base-Base interactions energy: -1659.872 where: short stacking energy: -654.237 Base-Backbone interact. energy: 0.339 local terms energy: -615.705028 where: bonds (distance) C4'-P energy: -105.496 bonds (distance) P-C4' energy: -105.464 flat angles C4'-P-C4' energy: -132.157 flat angles P-C4'-P energy: -79.616 tors. eta vs tors. theta energy: -192.973 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: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2226.940860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.940860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.368659 (E_RNA) where: Base-Base interactions energy: -1604.532 where: short stacking energy: -638.899 Base-Backbone interact. energy: -1.729 local terms energy: -626.107674 where: bonds (distance) C4'-P energy: -114.373 bonds (distance) P-C4' energy: -96.799 flat angles C4'-P-C4' energy: -140.831 flat angles P-C4'-P energy: -82.558 tors. eta vs tors. theta energy: -191.547 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2196.277447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.277447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.624461 (E_RNA) where: Base-Base interactions energy: -1585.428 where: short stacking energy: -657.954 Base-Backbone interact. energy: 1.896 local terms energy: -618.092649 where: bonds (distance) C4'-P energy: -111.777 bonds (distance) P-C4' energy: -104.073 flat angles C4'-P-C4' energy: -129.066 flat angles P-C4'-P energy: -89.005 tors. eta vs tors. theta energy: -184.172 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2120.877649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.877649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.247299 (E_RNA) where: Base-Base interactions energy: -1525.982 where: short stacking energy: -606.308 Base-Backbone interact. energy: -3.348 local terms energy: -596.918116 where: bonds (distance) C4'-P energy: -103.146 bonds (distance) P-C4' energy: -107.516 flat angles C4'-P-C4' energy: -121.178 flat angles P-C4'-P energy: -84.116 tors. eta vs tors. theta energy: -180.962 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -2074.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.793580 (E_RNA) where: Base-Base interactions energy: -1566.308 where: short stacking energy: -628.092 Base-Backbone interact. energy: 6.739 local terms energy: -519.224580 where: bonds (distance) C4'-P energy: -95.306 bonds (distance) P-C4' energy: -78.675 flat angles C4'-P-C4' energy: -97.689 flat angles P-C4'-P energy: -74.206 tors. eta vs tors. theta energy: -173.348 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2572.100346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.100346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.207148 (E_RNA) where: Base-Base interactions energy: -1837.464 where: short stacking energy: -742.372 Base-Backbone interact. energy: -2.713 local terms energy: -735.030212 where: bonds (distance) C4'-P energy: -133.720 bonds (distance) P-C4' energy: -115.347 flat angles C4'-P-C4' energy: -156.279 flat angles P-C4'-P energy: -108.663 tors. eta vs tors. theta energy: -221.022 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2516.896066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.896066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.040590 (E_RNA) where: Base-Base interactions energy: -1790.507 where: short stacking energy: -723.893 Base-Backbone interact. energy: -5.095 local terms energy: -723.437939 where: bonds (distance) C4'-P energy: -125.182 bonds (distance) P-C4' energy: -126.994 flat angles C4'-P-C4' energy: -153.711 flat angles P-C4'-P energy: -105.215 tors. eta vs tors. theta energy: -212.336 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2455.001791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.001791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.865682 (E_RNA) where: Base-Base interactions energy: -1763.150 where: short stacking energy: -730.777 Base-Backbone interact. energy: -0.086 local terms energy: -696.629246 where: bonds (distance) C4'-P energy: -118.830 bonds (distance) P-C4' energy: -121.830 flat angles C4'-P-C4' energy: -144.167 flat angles P-C4'-P energy: -96.939 tors. eta vs tors. theta energy: -214.862 Dist. restrs. and SS energy: 4.864 (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: 387 Temperature: 1.050000 Total energy: -2443.635994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.635994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.775502 (E_RNA) where: Base-Base interactions energy: -1757.828 where: short stacking energy: -745.451 Base-Backbone interact. energy: 0.125 local terms energy: -689.072615 where: bonds (distance) C4'-P energy: -115.295 bonds (distance) P-C4' energy: -107.310 flat angles C4'-P-C4' energy: -146.130 flat angles P-C4'-P energy: -93.109 tors. eta vs tors. theta energy: -227.230 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: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2366.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.717582 (E_RNA) where: Base-Base interactions energy: -1720.864 where: short stacking energy: -699.815 Base-Backbone interact. energy: -1.381 local terms energy: -646.472078 where: bonds (distance) C4'-P energy: -89.737 bonds (distance) P-C4' energy: -121.914 flat angles C4'-P-C4' energy: -135.657 flat angles P-C4'-P energy: -99.677 tors. eta vs tors. theta energy: -199.487 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2301.294685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.222846 (E_RNA) where: Base-Base interactions energy: -1661.400 where: short stacking energy: -667.809 Base-Backbone interact. energy: -0.809 local terms energy: -644.013798 where: bonds (distance) C4'-P energy: -109.932 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -82.248 tors. eta vs tors. theta energy: -195.260 Dist. restrs. and SS energy: 4.928 (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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2191.917917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.917917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.574763 (E_RNA) where: Base-Base interactions energy: -1612.469 where: short stacking energy: -653.377 Base-Backbone interact. energy: -0.831 local terms energy: -590.274927 where: bonds (distance) C4'-P energy: -94.653 bonds (distance) P-C4' energy: -93.928 flat angles C4'-P-C4' energy: -142.340 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -191.253 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2185.943717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.943717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.660684 (E_RNA) where: Base-Base interactions energy: -1592.756 where: short stacking energy: -633.968 Base-Backbone interact. energy: -1.980 local terms energy: -596.924647 where: bonds (distance) C4'-P energy: -99.643 bonds (distance) P-C4' energy: -97.653 flat angles C4'-P-C4' energy: -129.483 flat angles P-C4'-P energy: -85.526 tors. eta vs tors. theta energy: -184.619 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2102.668462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.668462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.888206 (E_RNA) where: Base-Base interactions energy: -1511.440 where: short stacking energy: -626.158 Base-Backbone interact. energy: -2.908 local terms energy: -593.540171 where: bonds (distance) C4'-P energy: -99.209 bonds (distance) P-C4' energy: -108.424 flat angles C4'-P-C4' energy: -129.583 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -184.993 Dist. restrs. and SS energy: 5.220 (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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -2073.483814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.483814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.532160 (E_RNA) where: Base-Base interactions energy: -1501.908 where: short stacking energy: -602.138 Base-Backbone interact. energy: -0.877 local terms energy: -577.747762 where: bonds (distance) C4'-P energy: -101.808 bonds (distance) P-C4' energy: -119.573 flat angles C4'-P-C4' energy: -128.938 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -171.035 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2595.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.305757 (E_RNA) where: Base-Base interactions energy: -1863.716 where: short stacking energy: -779.413 Base-Backbone interact. energy: -1.462 local terms energy: -734.127366 where: bonds (distance) C4'-P energy: -133.048 bonds (distance) P-C4' energy: -122.427 flat angles C4'-P-C4' energy: -150.340 flat angles P-C4'-P energy: -104.348 tors. eta vs tors. theta energy: -223.964 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2521.798221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.798221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.388542 (E_RNA) where: Base-Base interactions energy: -1812.742 where: short stacking energy: -742.962 Base-Backbone interact. energy: 2.974 local terms energy: -714.621038 where: bonds (distance) C4'-P energy: -131.958 bonds (distance) P-C4' energy: -115.759 flat angles C4'-P-C4' energy: -154.047 flat angles P-C4'-P energy: -103.350 tors. eta vs tors. theta energy: -209.506 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: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2519.950074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.950074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.925879 (E_RNA) where: Base-Base interactions energy: -1804.431 where: short stacking energy: -735.881 Base-Backbone interact. energy: -0.935 local terms energy: -717.560635 where: bonds (distance) C4'-P energy: -119.057 bonds (distance) P-C4' energy: -127.726 flat angles C4'-P-C4' energy: -148.646 flat angles P-C4'-P energy: -104.830 tors. eta vs tors. theta energy: -217.301 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2388.271250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.271250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.939495 (E_RNA) where: Base-Base interactions energy: -1730.755 where: short stacking energy: -708.332 Base-Backbone interact. energy: -1.552 local terms energy: -663.632713 where: bonds (distance) C4'-P energy: -119.542 bonds (distance) P-C4' energy: -109.912 flat angles C4'-P-C4' energy: -138.437 flat angles P-C4'-P energy: -91.033 tors. eta vs tors. theta energy: -204.709 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2357.133316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.133316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.232212 (E_RNA) where: Base-Base interactions energy: -1692.042 where: short stacking energy: -699.911 Base-Backbone interact. energy: -4.151 local terms energy: -664.039317 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -125.054 flat angles C4'-P-C4' energy: -134.849 flat angles P-C4'-P energy: -97.695 tors. eta vs tors. theta energy: -198.064 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2314.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.878929 (E_RNA) where: Base-Base interactions energy: -1667.989 where: short stacking energy: -691.146 Base-Backbone interact. energy: 0.604 local terms energy: -652.494332 where: bonds (distance) C4'-P energy: -111.029 bonds (distance) P-C4' energy: -104.690 flat angles C4'-P-C4' energy: -134.788 flat angles P-C4'-P energy: -94.169 tors. eta vs tors. theta energy: -207.818 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2258.784596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.784596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.991108 (E_RNA) where: Base-Base interactions energy: -1612.605 where: short stacking energy: -658.734 Base-Backbone interact. energy: -0.551 local terms energy: -649.835292 where: bonds (distance) C4'-P energy: -98.630 bonds (distance) P-C4' energy: -111.799 flat angles C4'-P-C4' energy: -148.208 flat angles P-C4'-P energy: -101.632 tors. eta vs tors. theta energy: -189.566 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2155.526928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.526928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.050822 (E_RNA) where: Base-Base interactions energy: -1573.960 where: short stacking energy: -651.090 Base-Backbone interact. energy: 3.725 local terms energy: -589.816219 where: bonds (distance) C4'-P energy: -85.932 bonds (distance) P-C4' energy: -106.255 flat angles C4'-P-C4' energy: -127.676 flat angles P-C4'-P energy: -88.953 tors. eta vs tors. theta energy: -181.000 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2154.305335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.305335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.098101 (E_RNA) where: Base-Base interactions energy: -1584.502 where: short stacking energy: -602.836 Base-Backbone interact. energy: -2.151 local terms energy: -571.444180 where: bonds (distance) C4'-P energy: -104.616 bonds (distance) P-C4' energy: -105.165 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -62.851 tors. eta vs tors. theta energy: -171.379 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -2045.762695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.762695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.056300 (E_RNA) where: Base-Base interactions energy: -1491.627 where: short stacking energy: -616.972 Base-Backbone interact. energy: -2.230 local terms energy: -557.199962 where: bonds (distance) C4'-P energy: -80.537 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -112.453 flat angles P-C4'-P energy: -93.483 tors. eta vs tors. theta energy: -179.611 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2588.857406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.857406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.057598 (E_RNA) where: Base-Base interactions energy: -1847.878 where: short stacking energy: -736.353 Base-Backbone interact. energy: -4.168 local terms energy: -739.011588 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -134.040 flat angles C4'-P-C4' energy: -156.228 flat angles P-C4'-P energy: -104.293 tors. eta vs tors. theta energy: -213.728 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2539.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.175320 (E_RNA) where: Base-Base interactions energy: -1815.010 where: short stacking energy: -747.757 Base-Backbone interact. energy: -0.974 local terms energy: -727.190677 where: bonds (distance) C4'-P energy: -113.471 bonds (distance) P-C4' energy: -131.460 flat angles C4'-P-C4' energy: -156.228 flat angles P-C4'-P energy: -106.646 tors. eta vs tors. theta energy: -219.385 Dist. restrs. and SS energy: 3.798 (S_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: 389 Temperature: 1.000000 Total energy: -2457.948256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.948256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.575386 (E_RNA) where: Base-Base interactions energy: -1754.752 where: short stacking energy: -704.618 Base-Backbone interact. energy: -3.106 local terms energy: -705.717027 where: bonds (distance) C4'-P energy: -130.917 bonds (distance) P-C4' energy: -112.843 flat angles C4'-P-C4' energy: -145.950 flat angles P-C4'-P energy: -106.220 tors. eta vs tors. theta energy: -209.786 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2406.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.398649 (E_RNA) where: Base-Base interactions energy: -1727.843 where: short stacking energy: -724.708 Base-Backbone interact. energy: -2.391 local terms energy: -681.164584 where: bonds (distance) C4'-P energy: -108.819 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -136.110 flat angles P-C4'-P energy: -102.221 tors. eta vs tors. theta energy: -217.490 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2377.379217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.615318 (E_RNA) where: Base-Base interactions energy: -1709.725 where: short stacking energy: -703.680 Base-Backbone interact. energy: 1.988 local terms energy: -673.878877 where: bonds (distance) C4'-P energy: -102.394 bonds (distance) P-C4' energy: -124.728 flat angles C4'-P-C4' energy: -148.451 flat angles P-C4'-P energy: -89.731 tors. eta vs tors. theta energy: -208.576 Dist. restrs. and SS energy: 4.236 (S_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: 389 Temperature: 1.150000 Total energy: -2257.301943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.301943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.181975 (E_RNA) where: Base-Base interactions energy: -1639.335 where: short stacking energy: -666.288 Base-Backbone interact. energy: -0.250 local terms energy: -624.597110 where: bonds (distance) C4'-P energy: -112.941 bonds (distance) P-C4' energy: -102.962 flat angles C4'-P-C4' energy: -146.003 flat angles P-C4'-P energy: -80.736 tors. eta vs tors. theta energy: -181.955 Dist. restrs. and SS energy: 6.880 (S_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: 389 Temperature: 1.200000 Total energy: -2235.179498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.179498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.778385 (E_RNA) where: Base-Base interactions energy: -1601.178 where: short stacking energy: -639.870 Base-Backbone interact. energy: -2.098 local terms energy: -637.502752 where: bonds (distance) C4'-P energy: -114.690 bonds (distance) P-C4' energy: -106.943 flat angles C4'-P-C4' energy: -134.889 flat angles P-C4'-P energy: -90.862 tors. eta vs tors. theta energy: -190.119 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2171.729620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.729620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.110382 (E_RNA) where: Base-Base interactions energy: -1564.129 where: short stacking energy: -632.399 Base-Backbone interact. energy: -2.786 local terms energy: -610.195767 where: bonds (distance) C4'-P energy: -96.320 bonds (distance) P-C4' energy: -121.358 flat angles C4'-P-C4' energy: -138.264 flat angles P-C4'-P energy: -72.430 tors. eta vs tors. theta energy: -181.822 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: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2142.056042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.056042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.951167 (E_RNA) where: Base-Base interactions energy: -1537.455 where: short stacking energy: -616.081 Base-Backbone interact. energy: -3.361 local terms energy: -609.135280 where: bonds (distance) C4'-P energy: -110.303 bonds (distance) P-C4' energy: -120.883 flat angles C4'-P-C4' energy: -111.504 flat angles P-C4'-P energy: -84.537 tors. eta vs tors. theta energy: -181.909 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -2053.879016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.879016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.168589 (E_RNA) where: Base-Base interactions energy: -1495.547 where: short stacking energy: -614.463 Base-Backbone interact. energy: -2.941 local terms energy: -562.680224 where: bonds (distance) C4'-P energy: -96.477 bonds (distance) P-C4' energy: -105.992 flat angles C4'-P-C4' energy: -121.654 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -172.783 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2576.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.273018 (E_RNA) where: Base-Base interactions energy: -1844.730 where: short stacking energy: -719.533 Base-Backbone interact. energy: -2.672 local terms energy: -731.870908 where: bonds (distance) C4'-P energy: -114.515 bonds (distance) P-C4' energy: -128.191 flat angles C4'-P-C4' energy: -156.656 flat angles P-C4'-P energy: -111.393 tors. eta vs tors. theta energy: -221.116 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2552.310180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.310180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.416616 (E_RNA) where: Base-Base interactions energy: -1810.304 where: short stacking energy: -746.619 Base-Backbone interact. energy: 0.013 local terms energy: -746.125820 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -132.877 flat angles C4'-P-C4' energy: -152.687 flat angles P-C4'-P energy: -115.668 tors. eta vs tors. theta energy: -225.156 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2484.633120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.633120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.222053 (E_RNA) where: Base-Base interactions energy: -1799.182 where: short stacking energy: -728.156 Base-Backbone interact. energy: -2.784 local terms energy: -689.255943 where: bonds (distance) C4'-P energy: -112.771 bonds (distance) P-C4' energy: -111.689 flat angles C4'-P-C4' energy: -155.793 flat angles P-C4'-P energy: -96.622 tors. eta vs tors. theta energy: -212.381 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2420.024683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.024683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.509272 (E_RNA) where: Base-Base interactions energy: -1743.312 where: short stacking energy: -724.463 Base-Backbone interact. energy: 0.178 local terms energy: -681.375013 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -127.665 flat angles C4'-P-C4' energy: -145.504 flat angles P-C4'-P energy: -91.867 tors. eta vs tors. theta energy: -196.998 Dist. restrs. and SS energy: 4.485 (S_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: 390 Temperature: 1.100000 Total energy: -2382.075050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.075050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.395351 (E_RNA) where: Base-Base interactions energy: -1713.643 where: short stacking energy: -710.239 Base-Backbone interact. energy: -0.327 local terms energy: -670.425413 where: bonds (distance) C4'-P energy: -110.497 bonds (distance) P-C4' energy: -126.508 flat angles C4'-P-C4' energy: -147.976 flat angles P-C4'-P energy: -84.431 tors. eta vs tors. theta energy: -201.014 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2295.218470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.218470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.989961 (E_RNA) where: Base-Base interactions energy: -1660.578 where: short stacking energy: -686.433 Base-Backbone interact. energy: -0.129 local terms energy: -640.282863 where: bonds (distance) C4'-P energy: -118.833 bonds (distance) P-C4' energy: -104.362 flat angles C4'-P-C4' energy: -134.748 flat angles P-C4'-P energy: -91.371 tors. eta vs tors. theta energy: -190.969 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2282.816237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.816237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.076358 (E_RNA) where: Base-Base interactions energy: -1615.747 where: short stacking energy: -678.367 Base-Backbone interact. energy: -3.659 local terms energy: -667.670509 where: bonds (distance) C4'-P energy: -113.604 bonds (distance) P-C4' energy: -115.920 flat angles C4'-P-C4' energy: -143.763 flat angles P-C4'-P energy: -94.738 tors. eta vs tors. theta energy: -199.646 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2147.710232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.710232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.465777 (E_RNA) where: Base-Base interactions energy: -1550.007 where: short stacking energy: -643.814 Base-Backbone interact. energy: -3.602 local terms energy: -597.857586 where: bonds (distance) C4'-P energy: -106.812 bonds (distance) P-C4' energy: -105.184 flat angles C4'-P-C4' energy: -120.687 flat angles P-C4'-P energy: -81.480 tors. eta vs tors. theta energy: -183.694 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2114.730020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.730020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.170594 (E_RNA) where: Base-Base interactions energy: -1524.162 where: short stacking energy: -616.499 Base-Backbone interact. energy: -1.492 local terms energy: -594.517285 where: bonds (distance) C4'-P energy: -119.728 bonds (distance) P-C4' energy: -104.768 flat angles C4'-P-C4' energy: -117.499 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -173.180 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -2058.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.669906 (E_RNA) where: Base-Base interactions energy: -1468.799 where: short stacking energy: -607.147 Base-Backbone interact. energy: 1.357 local terms energy: -594.228146 where: bonds (distance) C4'-P energy: -102.449 bonds (distance) P-C4' energy: -106.161 flat angles C4'-P-C4' energy: -114.324 flat angles P-C4'-P energy: -86.962 tors. eta vs tors. theta energy: -184.332 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2594.973011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.973011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.062007 (E_RNA) where: Base-Base interactions energy: -1865.205 where: short stacking energy: -745.307 Base-Backbone interact. energy: -4.181 local terms energy: -729.675505 where: bonds (distance) C4'-P energy: -117.745 bonds (distance) P-C4' energy: -128.664 flat angles C4'-P-C4' energy: -160.537 flat angles P-C4'-P energy: -100.575 tors. eta vs tors. theta energy: -222.155 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2542.242049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.242049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.783160 (E_RNA) where: Base-Base interactions energy: -1817.296 where: short stacking energy: -766.387 Base-Backbone interact. energy: -2.772 local terms energy: -724.715098 where: bonds (distance) C4'-P energy: -125.344 bonds (distance) P-C4' energy: -126.200 flat angles C4'-P-C4' energy: -149.800 flat angles P-C4'-P energy: -104.826 tors. eta vs tors. theta energy: -218.546 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2464.948104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.948104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.448262 (E_RNA) where: Base-Base interactions energy: -1752.398 where: short stacking energy: -716.375 Base-Backbone interact. energy: -0.768 local terms energy: -717.282555 where: bonds (distance) C4'-P energy: -120.239 bonds (distance) P-C4' energy: -136.082 flat angles C4'-P-C4' energy: -150.508 flat angles P-C4'-P energy: -104.116 tors. eta vs tors. theta energy: -206.338 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2431.225280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.225280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.951799 (E_RNA) where: Base-Base interactions energy: -1743.165 where: short stacking energy: -711.952 Base-Backbone interact. energy: -2.434 local terms energy: -692.353406 where: bonds (distance) C4'-P energy: -120.214 bonds (distance) P-C4' energy: -121.299 flat angles C4'-P-C4' energy: -151.126 flat angles P-C4'-P energy: -94.419 tors. eta vs tors. theta energy: -205.296 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2318.982173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.982173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.588484 (E_RNA) where: Base-Base interactions energy: -1696.837 where: short stacking energy: -702.202 Base-Backbone interact. energy: -1.507 local terms energy: -623.244334 where: bonds (distance) C4'-P energy: -100.055 bonds (distance) P-C4' energy: -84.767 flat angles C4'-P-C4' energy: -141.013 flat angles P-C4'-P energy: -102.932 tors. eta vs tors. theta energy: -194.478 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2311.300753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.300753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.747420 (E_RNA) where: Base-Base interactions energy: -1682.864 where: short stacking energy: -673.102 Base-Backbone interact. energy: -2.890 local terms energy: -627.993829 where: bonds (distance) C4'-P energy: -94.527 bonds (distance) P-C4' energy: -113.111 flat angles C4'-P-C4' energy: -142.144 flat angles P-C4'-P energy: -83.420 tors. eta vs tors. theta energy: -194.792 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2233.683985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.683985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.889733 (E_RNA) where: Base-Base interactions energy: -1611.440 where: short stacking energy: -635.894 Base-Backbone interact. energy: -1.607 local terms energy: -627.842303 where: bonds (distance) C4'-P energy: -105.026 bonds (distance) P-C4' energy: -115.169 flat angles C4'-P-C4' energy: -133.010 flat angles P-C4'-P energy: -78.422 tors. eta vs tors. theta energy: -196.216 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2132.852106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.852106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.481327 (E_RNA) where: Base-Base interactions energy: -1535.325 where: short stacking energy: -633.795 Base-Backbone interact. energy: -3.691 local terms energy: -600.464493 where: bonds (distance) C4'-P energy: -100.392 bonds (distance) P-C4' energy: -105.424 flat angles C4'-P-C4' energy: -132.493 flat angles P-C4'-P energy: -75.095 tors. eta vs tors. theta energy: -187.060 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2145.635934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.635934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.163335 (E_RNA) where: Base-Base interactions energy: -1561.136 where: short stacking energy: -631.235 Base-Backbone interact. energy: 3.201 local terms energy: -592.228756 where: bonds (distance) C4'-P energy: -89.622 bonds (distance) P-C4' energy: -95.998 flat angles C4'-P-C4' energy: -133.930 flat angles P-C4'-P energy: -84.216 tors. eta vs tors. theta energy: -188.463 Dist. restrs. and SS energy: 4.527 (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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -2031.973561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.973561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.892924 (E_RNA) where: Base-Base interactions energy: -1479.777 where: short stacking energy: -607.842 Base-Backbone interact. energy: -4.147 local terms energy: -552.968594 where: bonds (distance) C4'-P energy: -71.678 bonds (distance) P-C4' energy: -104.389 flat angles C4'-P-C4' energy: -118.680 flat angles P-C4'-P energy: -81.304 tors. eta vs tors. theta energy: -176.918 Dist. restrs. and SS energy: 4.919 (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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2582.784583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.784583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.649837 (E_RNA) where: Base-Base interactions energy: -1845.604 where: short stacking energy: -760.717 Base-Backbone interact. energy: -1.711 local terms energy: -738.335112 where: bonds (distance) C4'-P energy: -119.680 bonds (distance) P-C4' energy: -122.805 flat angles C4'-P-C4' energy: -159.322 flat angles P-C4'-P energy: -109.310 tors. eta vs tors. theta energy: -227.218 Dist. restrs. and SS energy: 2.865 (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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2528.779571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.779571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.402851 (E_RNA) where: Base-Base interactions energy: -1774.166 where: short stacking energy: -729.166 Base-Backbone interact. energy: -2.268 local terms energy: -755.969237 where: bonds (distance) C4'-P energy: -130.390 bonds (distance) P-C4' energy: -130.657 flat angles C4'-P-C4' energy: -154.963 flat angles P-C4'-P energy: -118.822 tors. eta vs tors. theta energy: -221.136 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2468.773490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.773490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.210856 (E_RNA) where: Base-Base interactions energy: -1785.517 where: short stacking energy: -724.145 Base-Backbone interact. energy: 0.150 local terms energy: -689.843987 where: bonds (distance) C4'-P energy: -139.592 bonds (distance) P-C4' energy: -110.239 flat angles C4'-P-C4' energy: -132.560 flat angles P-C4'-P energy: -96.894 tors. eta vs tors. theta energy: -210.558 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2420.355480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.952445 (E_RNA) where: Base-Base interactions energy: -1717.503 where: short stacking energy: -712.718 Base-Backbone interact. energy: -2.782 local terms energy: -705.667608 where: bonds (distance) C4'-P energy: -121.065 bonds (distance) P-C4' energy: -121.919 flat angles C4'-P-C4' energy: -154.553 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -207.692 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2337.634536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.634536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.753323 (E_RNA) where: Base-Base interactions energy: -1665.808 where: short stacking energy: -679.536 Base-Backbone interact. energy: 0.014 local terms energy: -674.959412 where: bonds (distance) C4'-P energy: -122.708 bonds (distance) P-C4' energy: -129.569 flat angles C4'-P-C4' energy: -137.752 flat angles P-C4'-P energy: -85.973 tors. eta vs tors. theta energy: -198.958 Dist. restrs. and SS energy: 3.119 (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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2293.261725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.261725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.171671 (E_RNA) where: Base-Base interactions energy: -1660.939 where: short stacking energy: -667.420 Base-Backbone interact. energy: 0.074 local terms energy: -639.307323 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -100.072 flat angles C4'-P-C4' energy: -132.668 flat angles P-C4'-P energy: -95.344 tors. eta vs tors. theta energy: -197.294 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2199.228136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.228136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.338371 (E_RNA) where: Base-Base interactions energy: -1604.781 where: short stacking energy: -659.290 Base-Backbone interact. energy: -1.991 local terms energy: -597.566717 where: bonds (distance) C4'-P energy: -112.974 bonds (distance) P-C4' energy: -93.679 flat angles C4'-P-C4' energy: -131.692 flat angles P-C4'-P energy: -82.180 tors. eta vs tors. theta energy: -177.042 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2194.210757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.493944 (E_RNA) where: Base-Base interactions energy: -1587.622 where: short stacking energy: -668.213 Base-Backbone interact. energy: -4.143 local terms energy: -608.729236 where: bonds (distance) C4'-P energy: -94.210 bonds (distance) P-C4' energy: -95.541 flat angles C4'-P-C4' energy: -136.164 flat angles P-C4'-P energy: -81.070 tors. eta vs tors. theta energy: -201.744 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2110.354932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.354932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.235702 (E_RNA) where: Base-Base interactions energy: -1553.548 where: short stacking energy: -631.597 Base-Backbone interact. energy: 0.933 local terms energy: -564.620415 where: bonds (distance) C4'-P energy: -98.720 bonds (distance) P-C4' energy: -104.013 flat angles C4'-P-C4' energy: -122.491 flat angles P-C4'-P energy: -66.831 tors. eta vs tors. theta energy: -172.566 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -2022.046316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.046316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.905436 (E_RNA) where: Base-Base interactions energy: -1468.574 where: short stacking energy: -619.312 Base-Backbone interact. energy: -0.355 local terms energy: -559.976248 where: bonds (distance) C4'-P energy: -74.097 bonds (distance) P-C4' energy: -94.858 flat angles C4'-P-C4' energy: -127.543 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -179.912 Dist. restrs. and SS energy: 6.859 (S_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: 393 Temperature: 0.900000 Total energy: -2603.040008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.040008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.169791 (E_RNA) where: Base-Base interactions energy: -1851.753 where: short stacking energy: -748.843 Base-Backbone interact. energy: -2.891 local terms energy: -751.525063 where: bonds (distance) C4'-P energy: -131.270 bonds (distance) P-C4' energy: -144.248 flat angles C4'-P-C4' energy: -157.539 flat angles P-C4'-P energy: -104.339 tors. eta vs tors. theta energy: -214.129 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2527.793410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.793410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.281234 (E_RNA) where: Base-Base interactions energy: -1806.345 where: short stacking energy: -746.414 Base-Backbone interact. energy: 3.306 local terms energy: -729.242842 where: bonds (distance) C4'-P energy: -139.694 bonds (distance) P-C4' energy: -115.251 flat angles C4'-P-C4' energy: -155.013 flat angles P-C4'-P energy: -99.892 tors. eta vs tors. theta energy: -219.393 Dist. restrs. and SS energy: 4.488 (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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2482.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.266107 (E_RNA) where: Base-Base interactions energy: -1789.212 where: short stacking energy: -720.109 Base-Backbone interact. energy: -2.958 local terms energy: -697.095822 where: bonds (distance) C4'-P energy: -134.089 bonds (distance) P-C4' energy: -109.532 flat angles C4'-P-C4' energy: -145.729 flat angles P-C4'-P energy: -94.785 tors. eta vs tors. theta energy: -212.962 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2395.012328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.012328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.037605 (E_RNA) where: Base-Base interactions energy: -1716.609 where: short stacking energy: -723.305 Base-Backbone interact. energy: -3.843 local terms energy: -678.585123 where: bonds (distance) C4'-P energy: -106.035 bonds (distance) P-C4' energy: -132.564 flat angles C4'-P-C4' energy: -150.158 flat angles P-C4'-P energy: -93.726 tors. eta vs tors. theta energy: -196.101 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2365.478070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.478070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.247630 (E_RNA) where: Base-Base interactions energy: -1705.446 where: short stacking energy: -703.661 Base-Backbone interact. energy: 0.291 local terms energy: -664.092663 where: bonds (distance) C4'-P energy: -109.255 bonds (distance) P-C4' energy: -117.300 flat angles C4'-P-C4' energy: -134.842 flat angles P-C4'-P energy: -94.882 tors. eta vs tors. theta energy: -207.814 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2265.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.312010 (E_RNA) where: Base-Base interactions energy: -1649.071 where: short stacking energy: -658.398 Base-Backbone interact. energy: -2.076 local terms energy: -619.164534 where: bonds (distance) C4'-P energy: -97.949 bonds (distance) P-C4' energy: -108.693 flat angles C4'-P-C4' energy: -144.261 flat angles P-C4'-P energy: -81.939 tors. eta vs tors. theta energy: -186.322 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2245.156254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.156254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.267854 (E_RNA) where: Base-Base interactions energy: -1628.842 where: short stacking energy: -651.405 Base-Backbone interact. energy: 0.947 local terms energy: -624.373648 where: bonds (distance) C4'-P energy: -108.454 bonds (distance) P-C4' energy: -110.348 flat angles C4'-P-C4' energy: -133.650 flat angles P-C4'-P energy: -85.790 tors. eta vs tors. theta energy: -186.131 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2172.754547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.754547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.601201 (E_RNA) where: Base-Base interactions energy: -1598.250 where: short stacking energy: -645.417 Base-Backbone interact. energy: -1.830 local terms energy: -584.521163 where: bonds (distance) C4'-P energy: -90.505 bonds (distance) P-C4' energy: -98.580 flat angles C4'-P-C4' energy: -132.235 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -182.648 Dist. restrs. and SS energy: 11.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2104.528450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.528450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.111623 (E_RNA) where: Base-Base interactions energy: -1516.694 where: short stacking energy: -618.218 Base-Backbone interact. energy: -4.545 local terms energy: -588.871769 where: bonds (distance) C4'-P energy: -102.317 bonds (distance) P-C4' energy: -109.112 flat angles C4'-P-C4' energy: -128.339 flat angles P-C4'-P energy: -76.447 tors. eta vs tors. theta energy: -172.658 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2002.053901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.053901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.898054 (E_RNA) where: Base-Base interactions energy: -1464.794 where: short stacking energy: -594.244 Base-Backbone interact. energy: -2.801 local terms energy: -545.303108 where: bonds (distance) C4'-P energy: -100.918 bonds (distance) P-C4' energy: -119.944 flat angles C4'-P-C4' energy: -114.818 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -152.680 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2596.337311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.337311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.732053 (E_RNA) where: Base-Base interactions energy: -1870.109 where: short stacking energy: -759.807 Base-Backbone interact. energy: -2.958 local terms energy: -726.665500 where: bonds (distance) C4'-P energy: -126.556 bonds (distance) P-C4' energy: -130.980 flat angles C4'-P-C4' energy: -144.246 flat angles P-C4'-P energy: -103.881 tors. eta vs tors. theta energy: -221.002 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2524.470758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.470758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.212349 (E_RNA) where: Base-Base interactions energy: -1818.677 where: short stacking energy: -737.272 Base-Backbone interact. energy: -3.381 local terms energy: -706.154759 where: bonds (distance) C4'-P energy: -123.853 bonds (distance) P-C4' energy: -126.853 flat angles C4'-P-C4' energy: -143.294 flat angles P-C4'-P energy: -88.915 tors. eta vs tors. theta energy: -223.240 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2460.794832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.794832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.167368 (E_RNA) where: Base-Base interactions energy: -1766.315 where: short stacking energy: -740.188 Base-Backbone interact. energy: -3.687 local terms energy: -695.165394 where: bonds (distance) C4'-P energy: -136.729 bonds (distance) P-C4' energy: -110.137 flat angles C4'-P-C4' energy: -148.998 flat angles P-C4'-P energy: -89.170 tors. eta vs tors. theta energy: -210.131 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2420.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.037222 (E_RNA) where: Base-Base interactions energy: -1743.036 where: short stacking energy: -711.300 Base-Backbone interact. energy: -3.284 local terms energy: -683.717422 where: bonds (distance) C4'-P energy: -121.863 bonds (distance) P-C4' energy: -106.824 flat angles C4'-P-C4' energy: -153.653 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -199.888 Dist. restrs. and SS energy: 9.663 (S_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: 394 Temperature: 1.100000 Total energy: -2389.363986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.363986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.275380 (E_RNA) where: Base-Base interactions energy: -1724.733 where: short stacking energy: -689.191 Base-Backbone interact. energy: -1.507 local terms energy: -667.035291 where: bonds (distance) C4'-P energy: -94.440 bonds (distance) P-C4' energy: -129.173 flat angles C4'-P-C4' energy: -144.370 flat angles P-C4'-P energy: -98.749 tors. eta vs tors. theta energy: -200.303 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2279.710514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.710514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.146310 (E_RNA) where: Base-Base interactions energy: -1637.809 where: short stacking energy: -673.700 Base-Backbone interact. energy: -0.991 local terms energy: -645.346648 where: bonds (distance) C4'-P energy: -98.456 bonds (distance) P-C4' energy: -123.912 flat angles C4'-P-C4' energy: -148.155 flat angles P-C4'-P energy: -87.229 tors. eta vs tors. theta energy: -187.596 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2244.287185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.287185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.540945 (E_RNA) where: Base-Base interactions energy: -1612.292 where: short stacking energy: -646.417 Base-Backbone interact. energy: -2.012 local terms energy: -633.236614 where: bonds (distance) C4'-P energy: -108.066 bonds (distance) P-C4' energy: -124.805 flat angles C4'-P-C4' energy: -123.476 flat angles P-C4'-P energy: -83.341 tors. eta vs tors. theta energy: -193.549 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2157.020172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.020172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.873110 (E_RNA) where: Base-Base interactions energy: -1542.083 where: short stacking energy: -628.293 Base-Backbone interact. energy: -1.938 local terms energy: -619.851926 where: bonds (distance) C4'-P energy: -86.389 bonds (distance) P-C4' energy: -136.117 flat angles C4'-P-C4' energy: -130.707 flat angles P-C4'-P energy: -67.796 tors. eta vs tors. theta energy: -198.842 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2116.848122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.623092 (E_RNA) where: Base-Base interactions energy: -1547.205 where: short stacking energy: -628.579 Base-Backbone interact. energy: 1.001 local terms energy: -573.419256 where: bonds (distance) C4'-P energy: -88.765 bonds (distance) P-C4' energy: -87.637 flat angles C4'-P-C4' energy: -126.392 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -184.774 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -2044.647787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.647787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.684907 (E_RNA) where: Base-Base interactions energy: -1448.512 where: short stacking energy: -587.223 Base-Backbone interact. energy: -1.935 local terms energy: -599.237821 where: bonds (distance) C4'-P energy: -110.766 bonds (distance) P-C4' energy: -116.068 flat angles C4'-P-C4' energy: -129.481 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -158.690 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2572.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.853985 (E_RNA) where: Base-Base interactions energy: -1855.397 where: short stacking energy: -750.376 Base-Backbone interact. energy: -0.071 local terms energy: -720.386563 where: bonds (distance) C4'-P energy: -115.746 bonds (distance) P-C4' energy: -122.769 flat angles C4'-P-C4' energy: -158.501 flat angles P-C4'-P energy: -100.416 tors. eta vs tors. theta energy: -222.955 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2514.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.627827 (E_RNA) where: Base-Base interactions energy: -1813.863 where: short stacking energy: -746.282 Base-Backbone interact. energy: -7.072 local terms energy: -698.692986 where: bonds (distance) C4'-P energy: -123.006 bonds (distance) P-C4' energy: -127.973 flat angles C4'-P-C4' energy: -143.074 flat angles P-C4'-P energy: -92.461 tors. eta vs tors. theta energy: -212.179 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2475.740856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.740856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.843921 (E_RNA) where: Base-Base interactions energy: -1792.484 where: short stacking energy: -731.496 Base-Backbone interact. energy: 0.042 local terms energy: -687.402529 where: bonds (distance) C4'-P energy: -123.204 bonds (distance) P-C4' energy: -122.452 flat angles C4'-P-C4' energy: -140.295 flat angles P-C4'-P energy: -87.176 tors. eta vs tors. theta energy: -214.274 Dist. restrs. and SS energy: 4.103 (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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2406.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.490807 (E_RNA) where: Base-Base interactions energy: -1697.387 where: short stacking energy: -688.112 Base-Backbone interact. energy: 0.544 local terms energy: -717.647259 where: bonds (distance) C4'-P energy: -136.117 bonds (distance) P-C4' energy: -136.996 flat angles C4'-P-C4' energy: -143.750 flat angles P-C4'-P energy: -99.373 tors. eta vs tors. theta energy: -201.411 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2385.810334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.810334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.605918 (E_RNA) where: Base-Base interactions energy: -1704.017 where: short stacking energy: -713.188 Base-Backbone interact. energy: -2.658 local terms energy: -681.930858 where: bonds (distance) C4'-P energy: -108.447 bonds (distance) P-C4' energy: -119.205 flat angles C4'-P-C4' energy: -144.902 flat angles P-C4'-P energy: -88.254 tors. eta vs tors. theta energy: -221.123 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2273.369639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.369639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.904759 (E_RNA) where: Base-Base interactions energy: -1636.585 where: short stacking energy: -659.202 Base-Backbone interact. energy: 0.062 local terms energy: -640.382115 where: bonds (distance) C4'-P energy: -108.840 bonds (distance) P-C4' energy: -118.567 flat angles C4'-P-C4' energy: -132.212 flat angles P-C4'-P energy: -90.491 tors. eta vs tors. theta energy: -190.272 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2219.697535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.697535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.685935 (E_RNA) where: Base-Base interactions energy: -1590.665 where: short stacking energy: -666.790 Base-Backbone interact. energy: 0.724 local terms energy: -633.745657 where: bonds (distance) C4'-P energy: -94.377 bonds (distance) P-C4' energy: -124.232 flat angles C4'-P-C4' energy: -141.527 flat angles P-C4'-P energy: -77.694 tors. eta vs tors. theta energy: -195.916 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2153.472732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.472732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.730361 (E_RNA) where: Base-Base interactions energy: -1557.245 where: short stacking energy: -635.363 Base-Backbone interact. energy: -3.957 local terms energy: -599.528356 where: bonds (distance) C4'-P energy: -109.644 bonds (distance) P-C4' energy: -105.071 flat angles C4'-P-C4' energy: -128.333 flat angles P-C4'-P energy: -75.640 tors. eta vs tors. theta energy: -180.840 Dist. restrs. and SS energy: 7.258 (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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2128.726682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.726682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.086676 (E_RNA) where: Base-Base interactions energy: -1545.227 where: short stacking energy: -637.600 Base-Backbone interact. energy: -1.145 local terms energy: -588.714882 where: bonds (distance) C4'-P energy: -95.139 bonds (distance) P-C4' energy: -87.410 flat angles C4'-P-C4' energy: -132.850 flat angles P-C4'-P energy: -87.428 tors. eta vs tors. theta energy: -185.888 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -2030.324776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.324776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.098024 (E_RNA) where: Base-Base interactions energy: -1510.702 where: short stacking energy: -618.634 Base-Backbone interact. energy: 0.957 local terms energy: -525.353076 where: bonds (distance) C4'-P energy: -89.220 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -117.295 flat angles P-C4'-P energy: -70.852 tors. eta vs tors. theta energy: -179.422 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2617.723918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.723918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.956422 (E_RNA) where: Base-Base interactions energy: -1879.826 where: short stacking energy: -744.345 Base-Backbone interact. energy: -2.871 local terms energy: -737.258735 where: bonds (distance) C4'-P energy: -127.240 bonds (distance) P-C4' energy: -137.478 flat angles C4'-P-C4' energy: -145.577 flat angles P-C4'-P energy: -108.216 tors. eta vs tors. theta energy: -218.749 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2502.698005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.698005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.536244 (E_RNA) where: Base-Base interactions energy: -1799.725 where: short stacking energy: -729.568 Base-Backbone interact. energy: 3.552 local terms energy: -709.362715 where: bonds (distance) C4'-P energy: -120.944 bonds (distance) P-C4' energy: -127.701 flat angles C4'-P-C4' energy: -152.509 flat angles P-C4'-P energy: -92.323 tors. eta vs tors. theta energy: -215.885 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2457.469663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.469663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.659464 (E_RNA) where: Base-Base interactions energy: -1777.850 where: short stacking energy: -720.285 Base-Backbone interact. energy: -3.171 local terms energy: -680.638278 where: bonds (distance) C4'-P energy: -108.734 bonds (distance) P-C4' energy: -127.591 flat angles C4'-P-C4' energy: -147.287 flat angles P-C4'-P energy: -86.416 tors. eta vs tors. theta energy: -210.610 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2404.414435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.414435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.549048 (E_RNA) where: Base-Base interactions energy: -1727.081 where: short stacking energy: -703.653 Base-Backbone interact. energy: -2.527 local terms energy: -677.941419 where: bonds (distance) C4'-P energy: -127.171 bonds (distance) P-C4' energy: -102.774 flat angles C4'-P-C4' energy: -150.439 flat angles P-C4'-P energy: -96.299 tors. eta vs tors. theta energy: -201.258 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2368.931663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.931663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.235301 (E_RNA) where: Base-Base interactions energy: -1700.926 where: short stacking energy: -695.723 Base-Backbone interact. energy: -2.513 local terms energy: -671.796059 where: bonds (distance) C4'-P energy: -114.733 bonds (distance) P-C4' energy: -118.859 flat angles C4'-P-C4' energy: -132.693 flat angles P-C4'-P energy: -92.891 tors. eta vs tors. theta energy: -212.620 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2272.406076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.406076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.774216 (E_RNA) where: Base-Base interactions energy: -1654.270 where: short stacking energy: -668.196 Base-Backbone interact. energy: -1.501 local terms energy: -619.003675 where: bonds (distance) C4'-P energy: -119.933 bonds (distance) P-C4' energy: -104.580 flat angles C4'-P-C4' energy: -124.331 flat angles P-C4'-P energy: -79.990 tors. eta vs tors. theta energy: -190.170 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2227.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.652634 (E_RNA) where: Base-Base interactions energy: -1626.914 where: short stacking energy: -664.119 Base-Backbone interact. energy: -1.315 local terms energy: -603.423607 where: bonds (distance) C4'-P energy: -101.878 bonds (distance) P-C4' energy: -101.094 flat angles C4'-P-C4' energy: -121.643 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -197.152 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2164.392962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.392962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.702710 (E_RNA) where: Base-Base interactions energy: -1585.579 where: short stacking energy: -629.074 Base-Backbone interact. energy: -5.185 local terms energy: -577.938993 where: bonds (distance) C4'-P energy: -107.826 bonds (distance) P-C4' energy: -96.280 flat angles C4'-P-C4' energy: -110.769 flat angles P-C4'-P energy: -75.909 tors. eta vs tors. theta energy: -187.155 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2151.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.604704 (E_RNA) where: Base-Base interactions energy: -1549.389 where: short stacking energy: -612.365 Base-Backbone interact. energy: 5.928 local terms energy: -612.143235 where: bonds (distance) C4'-P energy: -106.380 bonds (distance) P-C4' energy: -114.359 flat angles C4'-P-C4' energy: -119.792 flat angles P-C4'-P energy: -90.668 tors. eta vs tors. theta energy: -180.944 Dist. restrs. and SS energy: 4.541 (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: 396 Temperature: 1.350000 Total energy: -2070.425335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.425335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.392366 (E_RNA) where: Base-Base interactions energy: -1524.493 where: short stacking energy: -611.585 Base-Backbone interact. energy: -2.022 local terms energy: -553.877540 where: bonds (distance) C4'-P energy: -82.432 bonds (distance) P-C4' energy: -99.300 flat angles C4'-P-C4' energy: -119.672 flat angles P-C4'-P energy: -80.229 tors. eta vs tors. theta energy: -172.244 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2612.630486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.630486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.972788 (E_RNA) where: Base-Base interactions energy: -1883.726 where: short stacking energy: -770.203 Base-Backbone interact. energy: -1.450 local terms energy: -729.797309 where: bonds (distance) C4'-P energy: -116.684 bonds (distance) P-C4' energy: -129.094 flat angles C4'-P-C4' energy: -152.323 flat angles P-C4'-P energy: -103.612 tors. eta vs tors. theta energy: -228.084 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2522.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.652854 (E_RNA) where: Base-Base interactions energy: -1828.403 where: short stacking energy: -731.808 Base-Backbone interact. energy: -4.170 local terms energy: -693.079916 where: bonds (distance) C4'-P energy: -129.958 bonds (distance) P-C4' energy: -124.308 flat angles C4'-P-C4' energy: -138.471 flat angles P-C4'-P energy: -84.458 tors. eta vs tors. theta energy: -215.886 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2440.512452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.512452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.091991 (E_RNA) where: Base-Base interactions energy: -1746.957 where: short stacking energy: -714.080 Base-Backbone interact. energy: -0.557 local terms energy: -700.578250 where: bonds (distance) C4'-P energy: -121.745 bonds (distance) P-C4' energy: -126.268 flat angles C4'-P-C4' energy: -142.527 flat angles P-C4'-P energy: -101.413 tors. eta vs tors. theta energy: -208.625 Dist. restrs. and SS energy: 7.580 (S_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: 397 Temperature: 1.050000 Total energy: -2411.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.183275 (E_RNA) where: Base-Base interactions energy: -1734.502 where: short stacking energy: -711.018 Base-Backbone interact. energy: -1.730 local terms energy: -678.951814 where: bonds (distance) C4'-P energy: -125.603 bonds (distance) P-C4' energy: -111.441 flat angles C4'-P-C4' energy: -139.620 flat angles P-C4'-P energy: -95.008 tors. eta vs tors. theta energy: -207.280 Dist. restrs. and SS energy: 3.432 (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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2337.609366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.609366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.615728 (E_RNA) where: Base-Base interactions energy: -1671.964 where: short stacking energy: -677.333 Base-Backbone interact. energy: -3.371 local terms energy: -667.280775 where: bonds (distance) C4'-P energy: -101.103 bonds (distance) P-C4' energy: -129.540 flat angles C4'-P-C4' energy: -151.398 flat angles P-C4'-P energy: -85.302 tors. eta vs tors. theta energy: -199.939 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2313.587434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.587434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.000627 (E_RNA) where: Base-Base interactions energy: -1675.715 where: short stacking energy: -686.978 Base-Backbone interact. energy: -1.858 local terms energy: -643.428121 where: bonds (distance) C4'-P energy: -95.343 bonds (distance) P-C4' energy: -101.002 flat angles C4'-P-C4' energy: -148.288 flat angles P-C4'-P energy: -94.032 tors. eta vs tors. theta energy: -204.763 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2211.501132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.501132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.348455 (E_RNA) where: Base-Base interactions energy: -1595.882 where: short stacking energy: -647.528 Base-Backbone interact. energy: 5.495 local terms energy: -623.962269 where: bonds (distance) C4'-P energy: -104.669 bonds (distance) P-C4' energy: -117.867 flat angles C4'-P-C4' energy: -133.773 flat angles P-C4'-P energy: -78.556 tors. eta vs tors. theta energy: -189.098 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2182.192421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.192421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.292442 (E_RNA) where: Base-Base interactions energy: -1585.250 where: short stacking energy: -657.286 Base-Backbone interact. energy: 0.235 local terms energy: -602.277240 where: bonds (distance) C4'-P energy: -101.951 bonds (distance) P-C4' energy: -106.517 flat angles C4'-P-C4' energy: -113.978 flat angles P-C4'-P energy: -88.957 tors. eta vs tors. theta energy: -190.874 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2128.481205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.481205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.580434 (E_RNA) where: Base-Base interactions energy: -1558.717 where: short stacking energy: -627.732 Base-Backbone interact. energy: -0.760 local terms energy: -576.103133 where: bonds (distance) C4'-P energy: -100.767 bonds (distance) P-C4' energy: -99.597 flat angles C4'-P-C4' energy: -123.112 flat angles P-C4'-P energy: -60.047 tors. eta vs tors. theta energy: -192.580 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -2036.199968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.199968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.017558 (E_RNA) where: Base-Base interactions energy: -1476.139 where: short stacking energy: -591.079 Base-Backbone interact. energy: -1.271 local terms energy: -562.607382 where: bonds (distance) C4'-P energy: -94.222 bonds (distance) P-C4' energy: -100.603 flat angles C4'-P-C4' energy: -120.707 flat angles P-C4'-P energy: -69.964 tors. eta vs tors. theta energy: -177.112 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2596.654175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.654175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.484225 (E_RNA) where: Base-Base interactions energy: -1872.551 where: short stacking energy: -757.992 Base-Backbone interact. energy: -2.123 local terms energy: -723.809979 where: bonds (distance) C4'-P energy: -147.921 bonds (distance) P-C4' energy: -106.951 flat angles C4'-P-C4' energy: -153.523 flat angles P-C4'-P energy: -90.281 tors. eta vs tors. theta energy: -225.134 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: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2531.524890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.524890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.104430 (E_RNA) where: Base-Base interactions energy: -1825.029 where: short stacking energy: -731.187 Base-Backbone interact. energy: -4.690 local terms energy: -704.385885 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -127.445 flat angles C4'-P-C4' energy: -142.690 flat angles P-C4'-P energy: -94.478 tors. eta vs tors. theta energy: -212.894 Dist. restrs. and SS energy: 2.580 (S_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: 398 Temperature: 1.000000 Total energy: -2476.010986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.010986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.501326 (E_RNA) where: Base-Base interactions energy: -1776.905 where: short stacking energy: -735.392 Base-Backbone interact. energy: -2.440 local terms energy: -701.155574 where: bonds (distance) C4'-P energy: -93.763 bonds (distance) P-C4' energy: -134.748 flat angles C4'-P-C4' energy: -142.611 flat angles P-C4'-P energy: -110.157 tors. eta vs tors. theta energy: -219.876 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2388.264631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.264631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.639687 (E_RNA) where: Base-Base interactions energy: -1692.083 where: short stacking energy: -708.037 Base-Backbone interact. energy: 1.744 local terms energy: -702.300969 where: bonds (distance) C4'-P energy: -128.332 bonds (distance) P-C4' energy: -120.145 flat angles C4'-P-C4' energy: -148.205 flat angles P-C4'-P energy: -95.320 tors. eta vs tors. theta energy: -210.298 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2341.273337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.273337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.368311 (E_RNA) where: Base-Base interactions energy: -1705.353 where: short stacking energy: -680.006 Base-Backbone interact. energy: -1.469 local terms energy: -638.546212 where: bonds (distance) C4'-P energy: -116.186 bonds (distance) P-C4' energy: -98.162 flat angles C4'-P-C4' energy: -140.100 flat angles P-C4'-P energy: -85.607 tors. eta vs tors. theta energy: -198.491 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2323.120298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.120298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.904181 (E_RNA) where: Base-Base interactions energy: -1646.239 where: short stacking energy: -693.010 Base-Backbone interact. energy: -3.114 local terms energy: -679.550900 where: bonds (distance) C4'-P energy: -105.671 bonds (distance) P-C4' energy: -122.702 flat angles C4'-P-C4' energy: -143.962 flat angles P-C4'-P energy: -94.575 tors. eta vs tors. theta energy: -212.642 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2250.157412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.157412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.970635 (E_RNA) where: Base-Base interactions energy: -1624.220 where: short stacking energy: -667.680 Base-Backbone interact. energy: -1.771 local terms energy: -628.979682 where: bonds (distance) C4'-P energy: -104.793 bonds (distance) P-C4' energy: -109.552 flat angles C4'-P-C4' energy: -128.530 flat angles P-C4'-P energy: -94.971 tors. eta vs tors. theta energy: -191.133 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2223.808752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.808752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.099014 (E_RNA) where: Base-Base interactions energy: -1611.702 where: short stacking energy: -662.417 Base-Backbone interact. energy: 3.179 local terms energy: -618.576237 where: bonds (distance) C4'-P energy: -99.675 bonds (distance) P-C4' energy: -107.822 flat angles C4'-P-C4' energy: -138.130 flat angles P-C4'-P energy: -79.376 tors. eta vs tors. theta energy: -193.574 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: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2089.784361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.784361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.629606 (E_RNA) where: Base-Base interactions energy: -1526.470 where: short stacking energy: -631.339 Base-Backbone interact. energy: -1.472 local terms energy: -571.687948 where: bonds (distance) C4'-P energy: -95.597 bonds (distance) P-C4' energy: -85.411 flat angles C4'-P-C4' energy: -124.813 flat angles P-C4'-P energy: -75.616 tors. eta vs tors. theta energy: -190.251 Dist. restrs. and SS energy: 9.845 (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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -2029.605373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.605373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.001057 (E_RNA) where: Base-Base interactions energy: -1509.388 where: short stacking energy: -603.562 Base-Backbone interact. energy: -2.538 local terms energy: -522.074928 where: bonds (distance) C4'-P energy: -85.464 bonds (distance) P-C4' energy: -100.334 flat angles C4'-P-C4' energy: -107.812 flat angles P-C4'-P energy: -73.676 tors. eta vs tors. theta energy: -154.789 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2586.287761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.287761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.530396 (E_RNA) where: Base-Base interactions energy: -1847.886 where: short stacking energy: -746.542 Base-Backbone interact. energy: -1.583 local terms energy: -740.061156 where: bonds (distance) C4'-P energy: -126.851 bonds (distance) P-C4' energy: -126.348 flat angles C4'-P-C4' energy: -148.847 flat angles P-C4'-P energy: -118.206 tors. eta vs tors. theta energy: -219.809 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2518.511227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.750626 (E_RNA) where: Base-Base interactions energy: -1795.395 where: short stacking energy: -734.296 Base-Backbone interact. energy: -4.407 local terms energy: -721.948867 where: bonds (distance) C4'-P energy: -129.094 bonds (distance) P-C4' energy: -130.144 flat angles C4'-P-C4' energy: -153.404 flat angles P-C4'-P energy: -93.879 tors. eta vs tors. theta energy: -215.427 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2473.563167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.563167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.023613 (E_RNA) where: Base-Base interactions energy: -1762.063 where: short stacking energy: -722.032 Base-Backbone interact. energy: -3.489 local terms energy: -712.472432 where: bonds (distance) C4'-P energy: -121.810 bonds (distance) P-C4' energy: -131.196 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -103.424 tors. eta vs tors. theta energy: -204.537 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2426.148843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.148843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.038265 (E_RNA) where: Base-Base interactions energy: -1747.026 where: short stacking energy: -744.325 Base-Backbone interact. energy: -2.763 local terms energy: -682.249536 where: bonds (distance) C4'-P energy: -112.020 bonds (distance) P-C4' energy: -121.422 flat angles C4'-P-C4' energy: -142.685 flat angles P-C4'-P energy: -95.255 tors. eta vs tors. theta energy: -210.868 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2346.282808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.282808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.626933 (E_RNA) where: Base-Base interactions energy: -1694.951 where: short stacking energy: -718.208 Base-Backbone interact. energy: -2.351 local terms energy: -652.325232 where: bonds (distance) C4'-P energy: -107.662 bonds (distance) P-C4' energy: -103.710 flat angles C4'-P-C4' energy: -139.801 flat angles P-C4'-P energy: -89.022 tors. eta vs tors. theta energy: -212.129 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2300.591783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.591783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.493113 (E_RNA) where: Base-Base interactions energy: -1668.855 where: short stacking energy: -661.616 Base-Backbone interact. energy: -1.102 local terms energy: -633.535561 where: bonds (distance) C4'-P energy: -104.252 bonds (distance) P-C4' energy: -119.073 flat angles C4'-P-C4' energy: -142.513 flat angles P-C4'-P energy: -75.427 tors. eta vs tors. theta energy: -192.271 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2297.048209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.048209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.281863 (E_RNA) where: Base-Base interactions energy: -1620.511 where: short stacking energy: -670.772 Base-Backbone interact. energy: -1.386 local terms energy: -680.384302 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -126.017 flat angles C4'-P-C4' energy: -140.790 flat angles P-C4'-P energy: -93.298 tors. eta vs tors. theta energy: -206.812 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2198.126921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.126921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.148713 (E_RNA) where: Base-Base interactions energy: -1587.039 where: short stacking energy: -653.873 Base-Backbone interact. energy: -2.367 local terms energy: -614.742673 where: bonds (distance) C4'-P energy: -96.573 bonds (distance) P-C4' energy: -113.099 flat angles C4'-P-C4' energy: -134.953 flat angles P-C4'-P energy: -78.912 tors. eta vs tors. theta energy: -191.206 Dist. restrs. and SS energy: 6.022 (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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2144.373844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.373844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.585476 (E_RNA) where: Base-Base interactions energy: -1559.697 where: short stacking energy: -635.407 Base-Backbone interact. energy: -1.004 local terms energy: -591.884155 where: bonds (distance) C4'-P energy: -99.697 bonds (distance) P-C4' energy: -86.319 flat angles C4'-P-C4' energy: -129.710 flat angles P-C4'-P energy: -85.905 tors. eta vs tors. theta energy: -190.254 Dist. restrs. and SS energy: 8.212 (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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -2049.129327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.810497 (E_RNA) where: Base-Base interactions energy: -1526.218 where: short stacking energy: -601.276 Base-Backbone interact. energy: 6.214 local terms energy: -540.806932 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -90.972 flat angles C4'-P-C4' energy: -118.645 flat angles P-C4'-P energy: -61.722 tors. eta vs tors. theta energy: -171.839 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2580.713173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.713173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.394236 (E_RNA) where: Base-Base interactions energy: -1869.095 where: short stacking energy: -767.087 Base-Backbone interact. energy: -1.787 local terms energy: -713.512807 where: bonds (distance) C4'-P energy: -134.274 bonds (distance) P-C4' energy: -128.900 flat angles C4'-P-C4' energy: -143.179 flat angles P-C4'-P energy: -88.805 tors. eta vs tors. theta energy: -218.355 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2522.114422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.114422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.811797 (E_RNA) where: Base-Base interactions energy: -1796.528 where: short stacking energy: -734.829 Base-Backbone interact. energy: -5.423 local terms energy: -725.860820 where: bonds (distance) C4'-P energy: -117.027 bonds (distance) P-C4' energy: -136.787 flat angles C4'-P-C4' energy: -146.259 flat angles P-C4'-P energy: -104.541 tors. eta vs tors. theta energy: -221.247 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2468.586841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.927899 (E_RNA) where: Base-Base interactions energy: -1771.583 where: short stacking energy: -720.984 Base-Backbone interact. energy: -5.617 local terms energy: -695.728624 where: bonds (distance) C4'-P energy: -123.709 bonds (distance) P-C4' energy: -120.210 flat angles C4'-P-C4' energy: -141.127 flat angles P-C4'-P energy: -103.094 tors. eta vs tors. theta energy: -207.588 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2465.080027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.080027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.789334 (E_RNA) where: Base-Base interactions energy: -1785.302 where: short stacking energy: -750.260 Base-Backbone interact. energy: -2.958 local terms energy: -681.529730 where: bonds (distance) C4'-P energy: -111.137 bonds (distance) P-C4' energy: -120.381 flat angles C4'-P-C4' energy: -139.233 flat angles P-C4'-P energy: -101.025 tors. eta vs tors. theta energy: -209.754 Dist. restrs. and SS energy: 4.709 (S_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: 400 Temperature: 1.100000 Total energy: -2368.436018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.436018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.653571 (E_RNA) where: Base-Base interactions energy: -1725.112 where: short stacking energy: -729.598 Base-Backbone interact. energy: 0.348 local terms energy: -649.889989 where: bonds (distance) C4'-P energy: -104.001 bonds (distance) P-C4' energy: -108.664 flat angles C4'-P-C4' energy: -144.023 flat angles P-C4'-P energy: -86.817 tors. eta vs tors. theta energy: -206.385 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2290.704615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.704615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.205682 (E_RNA) where: Base-Base interactions energy: -1652.716 where: short stacking energy: -660.764 Base-Backbone interact. energy: -1.310 local terms energy: -641.179260 where: bonds (distance) C4'-P energy: -106.758 bonds (distance) P-C4' energy: -120.644 flat angles C4'-P-C4' energy: -129.616 flat angles P-C4'-P energy: -93.592 tors. eta vs tors. theta energy: -190.569 Dist. restrs. and SS energy: 4.501 (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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2272.180161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.180161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.029626 (E_RNA) where: Base-Base interactions energy: -1649.029 where: short stacking energy: -685.860 Base-Backbone interact. energy: 0.852 local terms energy: -625.852423 where: bonds (distance) C4'-P energy: -105.213 bonds (distance) P-C4' energy: -107.633 flat angles C4'-P-C4' energy: -135.296 flat angles P-C4'-P energy: -70.663 tors. eta vs tors. theta energy: -207.047 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2186.112893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.112893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.219078 (E_RNA) where: Base-Base interactions energy: -1577.000 where: short stacking energy: -650.846 Base-Backbone interact. energy: -4.029 local terms energy: -610.189493 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -116.657 flat angles C4'-P-C4' energy: -116.136 flat angles P-C4'-P energy: -90.766 tors. eta vs tors. theta energy: -198.294 Dist. restrs. and SS energy: 5.106 (S_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: 400 Temperature: 1.300000 Total energy: -2118.600125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.600125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.272946 (E_RNA) where: Base-Base interactions energy: -1551.928 where: short stacking energy: -662.009 Base-Backbone interact. energy: 1.936 local terms energy: -576.281745 where: bonds (distance) C4'-P energy: -92.829 bonds (distance) P-C4' energy: -93.079 flat angles C4'-P-C4' energy: -131.711 flat angles P-C4'-P energy: -74.101 tors. eta vs tors. theta energy: -184.562 Dist. restrs. and SS energy: 7.673 (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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -2009.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.110935 (E_RNA) where: Base-Base interactions energy: -1475.197 where: short stacking energy: -613.904 Base-Backbone interact. energy: -0.730 local terms energy: -539.183704 where: bonds (distance) C4'-P energy: -93.872 bonds (distance) P-C4' energy: -85.885 flat angles C4'-P-C4' energy: -119.817 flat angles P-C4'-P energy: -70.303 tors. eta vs tors. theta energy: -169.307 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2591.201230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.201230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.025421 (E_RNA) where: Base-Base interactions energy: -1881.137 where: short stacking energy: -780.990 Base-Backbone interact. energy: -1.207 local terms energy: -712.681847 where: bonds (distance) C4'-P energy: -135.967 bonds (distance) P-C4' energy: -114.868 flat angles C4'-P-C4' energy: -149.326 flat angles P-C4'-P energy: -90.657 tors. eta vs tors. theta energy: -221.864 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2518.022431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.022431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.117954 (E_RNA) where: Base-Base interactions energy: -1771.873 where: short stacking energy: -719.980 Base-Backbone interact. energy: -0.131 local terms energy: -751.114100 where: bonds (distance) C4'-P energy: -137.490 bonds (distance) P-C4' energy: -143.530 flat angles C4'-P-C4' energy: -151.417 flat angles P-C4'-P energy: -106.625 tors. eta vs tors. theta energy: -212.052 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2481.207073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.207073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.646998 (E_RNA) where: Base-Base interactions energy: -1785.077 where: short stacking energy: -735.665 Base-Backbone interact. energy: -1.112 local terms energy: -700.457562 where: bonds (distance) C4'-P energy: -126.241 bonds (distance) P-C4' energy: -121.162 flat angles C4'-P-C4' energy: -143.363 flat angles P-C4'-P energy: -94.885 tors. eta vs tors. theta energy: -214.807 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2457.810855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.810855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.518736 (E_RNA) where: Base-Base interactions energy: -1764.297 where: short stacking energy: -720.967 Base-Backbone interact. energy: -1.196 local terms energy: -697.025200 where: bonds (distance) C4'-P energy: -104.087 bonds (distance) P-C4' energy: -133.527 flat angles C4'-P-C4' energy: -147.843 flat angles P-C4'-P energy: -99.691 tors. eta vs tors. theta energy: -211.877 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2366.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.111616 (E_RNA) where: Base-Base interactions energy: -1703.258 where: short stacking energy: -706.876 Base-Backbone interact. energy: -1.969 local terms energy: -664.884055 where: bonds (distance) C4'-P energy: -107.854 bonds (distance) P-C4' energy: -111.491 flat angles C4'-P-C4' energy: -148.887 flat angles P-C4'-P energy: -93.837 tors. eta vs tors. theta energy: -202.814 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2334.521842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.521842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.802795 (E_RNA) where: Base-Base interactions energy: -1704.584 where: short stacking energy: -702.126 Base-Backbone interact. energy: -3.042 local terms energy: -630.176780 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -98.909 flat angles C4'-P-C4' energy: -140.467 flat angles P-C4'-P energy: -84.105 tors. eta vs tors. theta energy: -202.853 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2214.309319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.309319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.495207 (E_RNA) where: Base-Base interactions energy: -1594.862 where: short stacking energy: -654.565 Base-Backbone interact. energy: -1.151 local terms energy: -622.482699 where: bonds (distance) C4'-P energy: -107.761 bonds (distance) P-C4' energy: -108.165 flat angles C4'-P-C4' energy: -138.022 flat angles P-C4'-P energy: -72.850 tors. eta vs tors. theta energy: -195.686 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2201.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.907434 (E_RNA) where: Base-Base interactions energy: -1596.624 where: short stacking energy: -643.198 Base-Backbone interact. energy: -2.538 local terms energy: -606.744798 where: bonds (distance) C4'-P energy: -103.242 bonds (distance) P-C4' energy: -113.780 flat angles C4'-P-C4' energy: -114.018 flat angles P-C4'-P energy: -82.610 tors. eta vs tors. theta energy: -193.095 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2132.748509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.748509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.069404 (E_RNA) where: Base-Base interactions energy: -1513.586 where: short stacking energy: -620.001 Base-Backbone interact. energy: -1.264 local terms energy: -626.218754 where: bonds (distance) C4'-P energy: -126.143 bonds (distance) P-C4' energy: -111.193 flat angles C4'-P-C4' energy: -124.058 flat angles P-C4'-P energy: -80.004 tors. eta vs tors. theta energy: -184.822 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -2050.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.896801 (E_RNA) where: Base-Base interactions energy: -1490.419 where: short stacking energy: -618.511 Base-Backbone interact. energy: -1.512 local terms energy: -568.966058 where: bonds (distance) C4'-P energy: -92.394 bonds (distance) P-C4' energy: -105.952 flat angles C4'-P-C4' energy: -102.533 flat angles P-C4'-P energy: -88.600 tors. eta vs tors. theta energy: -179.487 Dist. restrs. and SS energy: 10.211 (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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2576.517175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.517175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.062480 (E_RNA) where: Base-Base interactions energy: -1868.893 where: short stacking energy: -761.847 Base-Backbone interact. energy: -2.566 local terms energy: -707.603319 where: bonds (distance) C4'-P energy: -119.478 bonds (distance) P-C4' energy: -118.617 flat angles C4'-P-C4' energy: -152.376 flat angles P-C4'-P energy: -95.289 tors. eta vs tors. theta energy: -221.842 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2518.162784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.162784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.928568 (E_RNA) where: Base-Base interactions energy: -1807.359 where: short stacking energy: -730.827 Base-Backbone interact. energy: 1.776 local terms energy: -714.346089 where: bonds (distance) C4'-P energy: -121.189 bonds (distance) P-C4' energy: -126.273 flat angles C4'-P-C4' energy: -150.019 flat angles P-C4'-P energy: -98.458 tors. eta vs tors. theta energy: -218.408 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2484.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.409134 (E_RNA) where: Base-Base interactions energy: -1782.207 where: short stacking energy: -743.543 Base-Backbone interact. energy: 2.931 local terms energy: -712.133721 where: bonds (distance) C4'-P energy: -126.244 bonds (distance) P-C4' energy: -124.372 flat angles C4'-P-C4' energy: -150.884 flat angles P-C4'-P energy: -96.852 tors. eta vs tors. theta energy: -213.782 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2434.587076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.587076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.327025 (E_RNA) where: Base-Base interactions energy: -1727.486 where: short stacking energy: -712.899 Base-Backbone interact. energy: -2.434 local terms energy: -708.406836 where: bonds (distance) C4'-P energy: -125.327 bonds (distance) P-C4' energy: -122.751 flat angles C4'-P-C4' energy: -142.669 flat angles P-C4'-P energy: -105.493 tors. eta vs tors. theta energy: -212.166 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2357.058892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.058892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.315132 (E_RNA) where: Base-Base interactions energy: -1708.502 where: short stacking energy: -712.100 Base-Backbone interact. energy: -2.427 local terms energy: -650.386691 where: bonds (distance) C4'-P energy: -105.693 bonds (distance) P-C4' energy: -109.818 flat angles C4'-P-C4' energy: -142.706 flat angles P-C4'-P energy: -89.180 tors. eta vs tors. theta energy: -202.990 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2303.419981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.419981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.571737 (E_RNA) where: Base-Base interactions energy: -1677.121 where: short stacking energy: -669.518 Base-Backbone interact. energy: -2.682 local terms energy: -628.768925 where: bonds (distance) C4'-P energy: -114.686 bonds (distance) P-C4' energy: -110.160 flat angles C4'-P-C4' energy: -137.986 flat angles P-C4'-P energy: -77.956 tors. eta vs tors. theta energy: -187.981 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2260.853058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.853058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.639067 (E_RNA) where: Base-Base interactions energy: -1640.270 where: short stacking energy: -641.031 Base-Backbone interact. energy: -2.595 local terms energy: -622.773823 where: bonds (distance) C4'-P energy: -106.787 bonds (distance) P-C4' energy: -106.690 flat angles C4'-P-C4' energy: -127.975 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -189.427 Dist. restrs. and SS energy: 4.786 (S_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: 402 Temperature: 1.250000 Total energy: -2175.161594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.161594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.745202 (E_RNA) where: Base-Base interactions energy: -1568.004 where: short stacking energy: -678.241 Base-Backbone interact. energy: -5.065 local terms energy: -606.676587 where: bonds (distance) C4'-P energy: -92.986 bonds (distance) P-C4' energy: -101.404 flat angles C4'-P-C4' energy: -121.113 flat angles P-C4'-P energy: -90.484 tors. eta vs tors. theta energy: -200.690 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2125.070931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.070931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.733974 (E_RNA) where: Base-Base interactions energy: -1550.010 where: short stacking energy: -637.299 Base-Backbone interact. energy: -1.687 local terms energy: -578.037373 where: bonds (distance) C4'-P energy: -98.857 bonds (distance) P-C4' energy: -83.741 flat angles C4'-P-C4' energy: -136.838 flat angles P-C4'-P energy: -71.043 tors. eta vs tors. theta energy: -187.559 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -2001.229720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.229720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.478234 (E_RNA) where: Base-Base interactions energy: -1459.369 where: short stacking energy: -573.340 Base-Backbone interact. energy: 2.276 local terms energy: -551.385334 where: bonds (distance) C4'-P energy: -88.507 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -112.860 flat angles P-C4'-P energy: -74.286 tors. eta vs tors. theta energy: -170.102 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2590.021003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.021003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.409887 (E_RNA) where: Base-Base interactions energy: -1840.656 where: short stacking energy: -755.238 Base-Backbone interact. energy: -4.831 local terms energy: -746.922666 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -127.528 flat angles C4'-P-C4' energy: -152.724 flat angles P-C4'-P energy: -114.750 tors. eta vs tors. theta energy: -218.851 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2534.059077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.059077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.174155 (E_RNA) where: Base-Base interactions energy: -1817.240 where: short stacking energy: -747.139 Base-Backbone interact. energy: -2.312 local terms energy: -717.622806 where: bonds (distance) C4'-P energy: -119.263 bonds (distance) P-C4' energy: -132.692 flat angles C4'-P-C4' energy: -147.577 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -215.729 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2445.182660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.182660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.664488 (E_RNA) where: Base-Base interactions energy: -1772.344 where: short stacking energy: -722.831 Base-Backbone interact. energy: -4.620 local terms energy: -672.700781 where: bonds (distance) C4'-P energy: -107.504 bonds (distance) P-C4' energy: -119.237 flat angles C4'-P-C4' energy: -144.612 flat angles P-C4'-P energy: -100.230 tors. eta vs tors. theta energy: -201.117 Dist. restrs. and SS energy: 4.482 (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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2421.502735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.502735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.136237 (E_RNA) where: Base-Base interactions energy: -1753.294 where: short stacking energy: -720.455 Base-Backbone interact. energy: -1.254 local terms energy: -670.587931 where: bonds (distance) C4'-P energy: -121.385 bonds (distance) P-C4' energy: -100.910 flat angles C4'-P-C4' energy: -143.101 flat angles P-C4'-P energy: -92.406 tors. eta vs tors. theta energy: -212.785 Dist. restrs. and SS energy: 3.634 (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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2390.619492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.619492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.250867 (E_RNA) where: Base-Base interactions energy: -1709.900 where: short stacking energy: -705.774 Base-Backbone interact. energy: 3.936 local terms energy: -688.286875 where: bonds (distance) C4'-P energy: -123.738 bonds (distance) P-C4' energy: -111.855 flat angles C4'-P-C4' energy: -150.744 flat angles P-C4'-P energy: -95.638 tors. eta vs tors. theta energy: -206.312 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2282.532842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.532842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.232205 (E_RNA) where: Base-Base interactions energy: -1631.728 where: short stacking energy: -673.969 Base-Backbone interact. energy: 6.933 local terms energy: -662.437005 where: bonds (distance) C4'-P energy: -120.724 bonds (distance) P-C4' energy: -113.436 flat angles C4'-P-C4' energy: -146.092 flat angles P-C4'-P energy: -78.610 tors. eta vs tors. theta energy: -203.575 Dist. restrs. and SS energy: 4.699 (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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2239.526527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.526527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.722176 (E_RNA) where: Base-Base interactions energy: -1600.762 where: short stacking energy: -663.929 Base-Backbone interact. energy: -2.881 local terms energy: -640.079405 where: bonds (distance) C4'-P energy: -113.023 bonds (distance) P-C4' energy: -110.929 flat angles C4'-P-C4' energy: -140.210 flat angles P-C4'-P energy: -85.489 tors. eta vs tors. theta energy: -190.428 Dist. restrs. and SS energy: 4.196 (S_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: 403 Temperature: 1.250000 Total energy: -2191.546907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.546907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.163385 (E_RNA) where: Base-Base interactions energy: -1580.264 where: short stacking energy: -633.233 Base-Backbone interact. energy: -0.500 local terms energy: -614.399478 where: bonds (distance) C4'-P energy: -106.371 bonds (distance) P-C4' energy: -89.534 flat angles C4'-P-C4' energy: -140.522 flat angles P-C4'-P energy: -73.858 tors. eta vs tors. theta energy: -204.114 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2159.714286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.714286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.159354 (E_RNA) where: Base-Base interactions energy: -1543.581 where: short stacking energy: -630.656 Base-Backbone interact. energy: -2.784 local terms energy: -617.793978 where: bonds (distance) C4'-P energy: -91.030 bonds (distance) P-C4' energy: -122.342 flat angles C4'-P-C4' energy: -134.294 flat angles P-C4'-P energy: -85.112 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -2015.511003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.511003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.611578 (E_RNA) where: Base-Base interactions energy: -1474.711 where: short stacking energy: -587.704 Base-Backbone interact. energy: 0.085 local terms energy: -545.985801 where: bonds (distance) C4'-P energy: -96.797 bonds (distance) P-C4' energy: -99.514 flat angles C4'-P-C4' energy: -111.745 flat angles P-C4'-P energy: -75.256 tors. eta vs tors. theta energy: -162.675 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2577.435008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.435008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.851377 (E_RNA) where: Base-Base interactions energy: -1834.550 where: short stacking energy: -733.595 Base-Backbone interact. energy: -2.087 local terms energy: -744.214633 where: bonds (distance) C4'-P energy: -133.519 bonds (distance) P-C4' energy: -133.728 flat angles C4'-P-C4' energy: -155.596 flat angles P-C4'-P energy: -97.853 tors. eta vs tors. theta energy: -223.519 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: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2541.892651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.892651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.037891 (E_RNA) where: Base-Base interactions energy: -1826.566 where: short stacking energy: -744.463 Base-Backbone interact. energy: -3.006 local terms energy: -714.465796 where: bonds (distance) C4'-P energy: -115.929 bonds (distance) P-C4' energy: -132.777 flat angles C4'-P-C4' energy: -141.967 flat angles P-C4'-P energy: -104.429 tors. eta vs tors. theta energy: -219.363 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2471.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.611185 (E_RNA) where: Base-Base interactions energy: -1766.788 where: short stacking energy: -729.358 Base-Backbone interact. energy: -5.009 local terms energy: -703.813771 where: bonds (distance) C4'-P energy: -103.437 bonds (distance) P-C4' energy: -129.406 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -102.347 tors. eta vs tors. theta energy: -219.397 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2454.520933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.520933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.243013 (E_RNA) where: Base-Base interactions energy: -1771.844 where: short stacking energy: -718.926 Base-Backbone interact. energy: -2.855 local terms energy: -683.543556 where: bonds (distance) C4'-P energy: -98.312 bonds (distance) P-C4' energy: -122.787 flat angles C4'-P-C4' energy: -148.335 flat angles P-C4'-P energy: -102.219 tors. eta vs tors. theta energy: -211.890 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2385.143363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.143363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.275038 (E_RNA) where: Base-Base interactions energy: -1720.618 where: short stacking energy: -715.290 Base-Backbone interact. energy: -1.566 local terms energy: -665.090677 where: bonds (distance) C4'-P energy: -112.172 bonds (distance) P-C4' energy: -113.800 flat angles C4'-P-C4' energy: -154.125 flat angles P-C4'-P energy: -89.625 tors. eta vs tors. theta energy: -195.368 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2294.395391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.395391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.229891 (E_RNA) where: Base-Base interactions energy: -1631.124 where: short stacking energy: -695.918 Base-Backbone interact. energy: 4.291 local terms energy: -672.396225 where: bonds (distance) C4'-P energy: -125.499 bonds (distance) P-C4' energy: -108.753 flat angles C4'-P-C4' energy: -138.351 flat angles P-C4'-P energy: -93.209 tors. eta vs tors. theta energy: -206.584 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2216.758986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.758986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.736762 (E_RNA) where: Base-Base interactions energy: -1588.579 where: short stacking energy: -632.585 Base-Backbone interact. energy: -4.335 local terms energy: -626.823382 where: bonds (distance) C4'-P energy: -92.630 bonds (distance) P-C4' energy: -122.156 flat angles C4'-P-C4' energy: -131.908 flat angles P-C4'-P energy: -100.560 tors. eta vs tors. theta energy: -179.569 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2205.815573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.815573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.106231 (E_RNA) where: Base-Base interactions energy: -1557.525 where: short stacking energy: -630.071 Base-Backbone interact. energy: -0.540 local terms energy: -651.042221 where: bonds (distance) C4'-P energy: -127.389 bonds (distance) P-C4' energy: -123.101 flat angles C4'-P-C4' energy: -131.954 flat angles P-C4'-P energy: -84.964 tors. eta vs tors. theta energy: -183.634 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2117.092471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.092471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.053136 (E_RNA) where: Base-Base interactions energy: -1519.310 where: short stacking energy: -619.399 Base-Backbone interact. energy: -1.953 local terms energy: -602.790946 where: bonds (distance) C4'-P energy: -104.708 bonds (distance) P-C4' energy: -89.509 flat angles C4'-P-C4' energy: -131.346 flat angles P-C4'-P energy: -87.000 tors. eta vs tors. theta energy: -190.229 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -2025.967386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.967386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.557694 (E_RNA) where: Base-Base interactions energy: -1484.942 where: short stacking energy: -614.765 Base-Backbone interact. energy: 0.152 local terms energy: -547.767030 where: bonds (distance) C4'-P energy: -88.017 bonds (distance) P-C4' energy: -93.758 flat angles C4'-P-C4' energy: -122.807 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -173.876 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2571.759370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.759370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.362297 (E_RNA) where: Base-Base interactions energy: -1835.241 where: short stacking energy: -745.017 Base-Backbone interact. energy: -4.538 local terms energy: -732.583640 where: bonds (distance) C4'-P energy: -121.303 bonds (distance) P-C4' energy: -143.548 flat angles C4'-P-C4' energy: -141.542 flat angles P-C4'-P energy: -104.310 tors. eta vs tors. theta energy: -221.881 Dist. restrs. and SS energy: 0.603 (S_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: 405 Temperature: 0.950000 Total energy: -2532.559346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.559346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.312943 (E_RNA) where: Base-Base interactions energy: -1816.776 where: short stacking energy: -753.800 Base-Backbone interact. energy: -1.393 local terms energy: -717.143950 where: bonds (distance) C4'-P energy: -118.689 bonds (distance) P-C4' energy: -131.329 flat angles C4'-P-C4' energy: -153.564 flat angles P-C4'-P energy: -98.694 tors. eta vs tors. theta energy: -214.868 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2490.100615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.100615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.751868 (E_RNA) where: Base-Base interactions energy: -1795.833 where: short stacking energy: -722.681 Base-Backbone interact. energy: -2.259 local terms energy: -696.659869 where: bonds (distance) C4'-P energy: -122.435 bonds (distance) P-C4' energy: -126.452 flat angles C4'-P-C4' energy: -136.829 flat angles P-C4'-P energy: -99.441 tors. eta vs tors. theta energy: -211.503 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2461.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.254968 (E_RNA) where: Base-Base interactions energy: -1756.824 where: short stacking energy: -721.082 Base-Backbone interact. energy: -3.484 local terms energy: -702.946930 where: bonds (distance) C4'-P energy: -128.284 bonds (distance) P-C4' energy: -131.262 flat angles C4'-P-C4' energy: -138.206 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -208.488 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2373.353282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.353282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.362684 (E_RNA) where: Base-Base interactions energy: -1702.640 where: short stacking energy: -721.229 Base-Backbone interact. energy: 0.194 local terms energy: -673.916650 where: bonds (distance) C4'-P energy: -108.262 bonds (distance) P-C4' energy: -118.694 flat angles C4'-P-C4' energy: -148.218 flat angles P-C4'-P energy: -94.335 tors. eta vs tors. theta energy: -204.409 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2311.360990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.360990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.069733 (E_RNA) where: Base-Base interactions energy: -1658.366 where: short stacking energy: -688.534 Base-Backbone interact. energy: -3.598 local terms energy: -653.106261 where: bonds (distance) C4'-P energy: -109.670 bonds (distance) P-C4' energy: -123.738 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -88.106 tors. eta vs tors. theta energy: -196.955 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2250.739468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.739468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.985074 (E_RNA) where: Base-Base interactions energy: -1630.192 where: short stacking energy: -645.079 Base-Backbone interact. energy: 0.281 local terms energy: -624.074062 where: bonds (distance) C4'-P energy: -108.796 bonds (distance) P-C4' energy: -110.171 flat angles C4'-P-C4' energy: -144.442 flat angles P-C4'-P energy: -65.306 tors. eta vs tors. theta energy: -195.359 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2237.524043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.524043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.153378 (E_RNA) where: Base-Base interactions energy: -1611.714 where: short stacking energy: -664.975 Base-Backbone interact. energy: -0.081 local terms energy: -627.358685 where: bonds (distance) C4'-P energy: -95.427 bonds (distance) P-C4' energy: -107.024 flat angles C4'-P-C4' energy: -132.916 flat angles P-C4'-P energy: -82.287 tors. eta vs tors. theta energy: -209.704 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2106.944748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.944748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.580679 (E_RNA) where: Base-Base interactions energy: -1542.644 where: short stacking energy: -622.369 Base-Backbone interact. energy: 0.774 local terms energy: -573.710976 where: bonds (distance) C4'-P energy: -114.955 bonds (distance) P-C4' energy: -92.497 flat angles C4'-P-C4' energy: -120.361 flat angles P-C4'-P energy: -65.070 tors. eta vs tors. theta energy: -180.828 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -2027.166687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.166687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.084817 (E_RNA) where: Base-Base interactions energy: -1463.859 where: short stacking energy: -591.434 Base-Backbone interact. energy: -2.761 local terms energy: -565.464760 where: bonds (distance) C4'-P energy: -114.093 bonds (distance) P-C4' energy: -89.056 flat angles C4'-P-C4' energy: -116.295 flat angles P-C4'-P energy: -71.038 tors. eta vs tors. theta energy: -174.982 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2565.386064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.386064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.139179 (E_RNA) where: Base-Base interactions energy: -1815.936 where: short stacking energy: -754.567 Base-Backbone interact. energy: -1.250 local terms energy: -750.952940 where: bonds (distance) C4'-P energy: -136.255 bonds (distance) P-C4' energy: -133.609 flat angles C4'-P-C4' energy: -153.522 flat angles P-C4'-P energy: -103.561 tors. eta vs tors. theta energy: -224.006 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2513.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.613449 (E_RNA) where: Base-Base interactions energy: -1786.966 where: short stacking energy: -738.520 Base-Backbone interact. energy: -0.758 local terms energy: -729.889823 where: bonds (distance) C4'-P energy: -129.506 bonds (distance) P-C4' energy: -127.908 flat angles C4'-P-C4' energy: -156.396 flat angles P-C4'-P energy: -95.755 tors. eta vs tors. theta energy: -220.325 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2513.989368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.989368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.052356 (E_RNA) where: Base-Base interactions energy: -1815.719 where: short stacking energy: -734.016 Base-Backbone interact. energy: -1.376 local terms energy: -699.957119 where: bonds (distance) C4'-P energy: -126.601 bonds (distance) P-C4' energy: -121.815 flat angles C4'-P-C4' energy: -144.559 flat angles P-C4'-P energy: -91.692 tors. eta vs tors. theta energy: -215.290 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2428.169552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.169552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.006653 (E_RNA) where: Base-Base interactions energy: -1746.499 where: short stacking energy: -721.590 Base-Backbone interact. energy: -2.160 local terms energy: -684.347538 where: bonds (distance) C4'-P energy: -113.032 bonds (distance) P-C4' energy: -117.090 flat angles C4'-P-C4' energy: -142.700 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -218.118 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2337.021968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.021968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.972113 (E_RNA) where: Base-Base interactions energy: -1679.129 where: short stacking energy: -661.796 Base-Backbone interact. energy: -2.497 local terms energy: -659.346402 where: bonds (distance) C4'-P energy: -108.711 bonds (distance) P-C4' energy: -120.435 flat angles C4'-P-C4' energy: -135.545 flat angles P-C4'-P energy: -99.064 tors. eta vs tors. theta energy: -195.592 Dist. restrs. and SS energy: 3.950 (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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2310.650439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.650439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.867746 (E_RNA) where: Base-Base interactions energy: -1654.690 where: short stacking energy: -663.718 Base-Backbone interact. energy: -0.792 local terms energy: -660.385755 where: bonds (distance) C4'-P energy: -116.172 bonds (distance) P-C4' energy: -121.825 flat angles C4'-P-C4' energy: -137.464 flat angles P-C4'-P energy: -85.413 tors. eta vs tors. theta energy: -199.511 Dist. restrs. and SS energy: 5.217 (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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2280.082400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.082400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.026947 (E_RNA) where: Base-Base interactions energy: -1646.899 where: short stacking energy: -688.833 Base-Backbone interact. energy: -3.926 local terms energy: -633.202039 where: bonds (distance) C4'-P energy: -98.390 bonds (distance) P-C4' energy: -103.249 flat angles C4'-P-C4' energy: -133.325 flat angles P-C4'-P energy: -96.916 tors. eta vs tors. theta energy: -201.322 Dist. restrs. and SS energy: 3.945 (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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2179.131879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.131879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.368008 (E_RNA) where: Base-Base interactions energy: -1593.065 where: short stacking energy: -646.808 Base-Backbone interact. energy: -0.214 local terms energy: -590.089501 where: bonds (distance) C4'-P energy: -106.465 bonds (distance) P-C4' energy: -92.658 flat angles C4'-P-C4' energy: -130.674 flat angles P-C4'-P energy: -69.144 tors. eta vs tors. theta energy: -191.148 Dist. restrs. and SS energy: 4.236 (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: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2117.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.833008 (E_RNA) where: Base-Base interactions energy: -1561.491 where: short stacking energy: -635.805 Base-Backbone interact. energy: -1.310 local terms energy: -561.031891 where: bonds (distance) C4'-P energy: -102.951 bonds (distance) P-C4' energy: -95.444 flat angles C4'-P-C4' energy: -112.499 flat angles P-C4'-P energy: -75.829 tors. eta vs tors. theta energy: -174.308 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -2082.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.585308 (E_RNA) where: Base-Base interactions energy: -1522.991 where: short stacking energy: -605.193 Base-Backbone interact. energy: -0.641 local terms energy: -565.953645 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -103.356 flat angles C4'-P-C4' energy: -122.114 flat angles P-C4'-P energy: -68.109 tors. eta vs tors. theta energy: -173.216 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2573.659726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.659726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.683541 (E_RNA) where: Base-Base interactions energy: -1802.842 where: short stacking energy: -745.535 Base-Backbone interact. energy: -3.428 local terms energy: -770.413358 where: bonds (distance) C4'-P energy: -140.024 bonds (distance) P-C4' energy: -132.973 flat angles C4'-P-C4' energy: -159.708 flat angles P-C4'-P energy: -110.872 tors. eta vs tors. theta energy: -226.838 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2533.854867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.854867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.398104 (E_RNA) where: Base-Base interactions energy: -1820.101 where: short stacking energy: -714.991 Base-Backbone interact. energy: -3.068 local terms energy: -713.229045 where: bonds (distance) C4'-P energy: -134.470 bonds (distance) P-C4' energy: -118.932 flat angles C4'-P-C4' energy: -153.639 flat angles P-C4'-P energy: -95.281 tors. eta vs tors. theta energy: -210.906 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2479.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.653287 (E_RNA) where: Base-Base interactions energy: -1788.751 where: short stacking energy: -740.163 Base-Backbone interact. energy: -4.918 local terms energy: -692.984511 where: bonds (distance) C4'-P energy: -120.503 bonds (distance) P-C4' energy: -125.160 flat angles C4'-P-C4' energy: -144.738 flat angles P-C4'-P energy: -84.274 tors. eta vs tors. theta energy: -218.308 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2403.535015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.535015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.014323 (E_RNA) where: Base-Base interactions energy: -1731.972 where: short stacking energy: -700.659 Base-Backbone interact. energy: -3.583 local terms energy: -670.459760 where: bonds (distance) C4'-P energy: -103.888 bonds (distance) P-C4' energy: -135.492 flat angles C4'-P-C4' energy: -145.307 flat angles P-C4'-P energy: -81.784 tors. eta vs tors. theta energy: -203.989 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: 407 Temperature: 1.100000 Total energy: -2395.109049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.109049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.462122 (E_RNA) where: Base-Base interactions energy: -1716.848 where: short stacking energy: -705.996 Base-Backbone interact. energy: -1.197 local terms energy: -680.416406 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -120.516 flat angles C4'-P-C4' energy: -145.475 flat angles P-C4'-P energy: -82.130 tors. eta vs tors. theta energy: -209.593 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2316.757810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.757810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.709279 (E_RNA) where: Base-Base interactions energy: -1681.645 where: short stacking energy: -694.778 Base-Backbone interact. energy: -0.801 local terms energy: -638.262811 where: bonds (distance) C4'-P energy: -95.061 bonds (distance) P-C4' energy: -110.491 flat angles C4'-P-C4' energy: -140.991 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -204.122 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2254.324115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.324115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.770676 (E_RNA) where: Base-Base interactions energy: -1634.939 where: short stacking energy: -655.717 Base-Backbone interact. energy: -2.052 local terms energy: -621.779244 where: bonds (distance) C4'-P energy: -106.360 bonds (distance) P-C4' energy: -96.082 flat angles C4'-P-C4' energy: -136.955 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -196.728 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2206.706771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.706771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.220662 (E_RNA) where: Base-Base interactions energy: -1572.338 where: short stacking energy: -635.805 Base-Backbone interact. energy: -2.821 local terms energy: -635.061719 where: bonds (distance) C4'-P energy: -104.050 bonds (distance) P-C4' energy: -110.667 flat angles C4'-P-C4' energy: -138.997 flat angles P-C4'-P energy: -87.579 tors. eta vs tors. theta energy: -193.769 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: 407 Temperature: 1.300000 Total energy: -2081.174609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.174609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.221570 (E_RNA) where: Base-Base interactions energy: -1521.578 where: short stacking energy: -622.693 Base-Backbone interact. energy: -2.510 local terms energy: -562.133690 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -111.378 flat angles C4'-P-C4' energy: -119.359 flat angles P-C4'-P energy: -74.880 tors. eta vs tors. theta energy: -174.771 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -2016.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.722288 (E_RNA) where: Base-Base interactions energy: -1480.537 where: short stacking energy: -597.198 Base-Backbone interact. energy: -1.447 local terms energy: -541.737754 where: bonds (distance) C4'-P energy: -90.846 bonds (distance) P-C4' energy: -90.668 flat angles C4'-P-C4' energy: -118.319 flat angles P-C4'-P energy: -78.613 tors. eta vs tors. theta energy: -163.291 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2612.866438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.866438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.045273 (E_RNA) where: Base-Base interactions energy: -1865.511 where: short stacking energy: -779.518 Base-Backbone interact. energy: -3.188 local terms energy: -746.345862 where: bonds (distance) C4'-P energy: -122.427 bonds (distance) P-C4' energy: -138.000 flat angles C4'-P-C4' energy: -150.900 flat angles P-C4'-P energy: -107.656 tors. eta vs tors. theta energy: -227.363 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2535.288284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.288284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.151539 (E_RNA) where: Base-Base interactions energy: -1842.481 where: short stacking energy: -745.189 Base-Backbone interact. energy: -1.722 local terms energy: -694.949008 where: bonds (distance) C4'-P energy: -112.591 bonds (distance) P-C4' energy: -115.640 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -105.338 tors. eta vs tors. theta energy: -221.351 Dist. restrs. and SS energy: 3.863 (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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2459.473830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.473830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.222992 (E_RNA) where: Base-Base interactions energy: -1745.681 where: short stacking energy: -716.176 Base-Backbone interact. energy: -2.103 local terms energy: -714.438757 where: bonds (distance) C4'-P energy: -123.454 bonds (distance) P-C4' energy: -125.883 flat angles C4'-P-C4' energy: -155.453 flat angles P-C4'-P energy: -93.961 tors. eta vs tors. theta energy: -215.687 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2401.398197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.398197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.465091 (E_RNA) where: Base-Base interactions energy: -1736.412 where: short stacking energy: -691.256 Base-Backbone interact. energy: -1.498 local terms energy: -669.554473 where: bonds (distance) C4'-P energy: -116.934 bonds (distance) P-C4' energy: -118.884 flat angles C4'-P-C4' energy: -132.350 flat angles P-C4'-P energy: -104.444 tors. eta vs tors. theta energy: -196.942 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2385.781719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.781719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.133018 (E_RNA) where: Base-Base interactions energy: -1692.456 where: short stacking energy: -712.631 Base-Backbone interact. energy: -2.247 local terms energy: -697.430089 where: bonds (distance) C4'-P energy: -128.271 bonds (distance) P-C4' energy: -114.152 flat angles C4'-P-C4' energy: -150.244 flat angles P-C4'-P energy: -101.683 tors. eta vs tors. theta energy: -203.080 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2317.145638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.660145 (E_RNA) where: Base-Base interactions energy: -1654.972 where: short stacking energy: -678.431 Base-Backbone interact. energy: 2.023 local terms energy: -669.710749 where: bonds (distance) C4'-P energy: -124.950 bonds (distance) P-C4' energy: -116.061 flat angles C4'-P-C4' energy: -140.108 flat angles P-C4'-P energy: -94.930 tors. eta vs tors. theta energy: -193.662 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2233.440314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.440314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.780110 (E_RNA) where: Base-Base interactions energy: -1605.893 where: short stacking energy: -658.312 Base-Backbone interact. energy: -0.489 local terms energy: -631.397818 where: bonds (distance) C4'-P energy: -106.982 bonds (distance) P-C4' energy: -121.966 flat angles C4'-P-C4' energy: -117.416 flat angles P-C4'-P energy: -96.178 tors. eta vs tors. theta energy: -188.856 Dist. restrs. and SS energy: 4.340 (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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2170.801114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.801114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.874402 (E_RNA) where: Base-Base interactions energy: -1584.081 where: short stacking energy: -641.418 Base-Backbone interact. energy: -3.960 local terms energy: -588.833526 where: bonds (distance) C4'-P energy: -93.673 bonds (distance) P-C4' energy: -98.410 flat angles C4'-P-C4' energy: -121.110 flat angles P-C4'-P energy: -89.437 tors. eta vs tors. theta energy: -186.204 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2094.814126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.814126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.244950 (E_RNA) where: Base-Base interactions energy: -1541.301 where: short stacking energy: -631.636 Base-Backbone interact. energy: 7.095 local terms energy: -567.038658 where: bonds (distance) C4'-P energy: -99.916 bonds (distance) P-C4' energy: -106.099 flat angles C4'-P-C4' energy: -113.989 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -162.622 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -2030.082726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.082726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.904590 (E_RNA) where: Base-Base interactions energy: -1506.153 where: short stacking energy: -598.036 Base-Backbone interact. energy: -0.153 local terms energy: -531.599042 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -134.517 flat angles P-C4'-P energy: -79.216 tors. eta vs tors. theta energy: -171.376 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2592.180091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.180091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.396932 (E_RNA) where: Base-Base interactions energy: -1824.764 where: short stacking energy: -763.548 Base-Backbone interact. energy: -2.472 local terms energy: -767.160489 where: bonds (distance) C4'-P energy: -147.105 bonds (distance) P-C4' energy: -117.619 flat angles C4'-P-C4' energy: -159.777 flat angles P-C4'-P energy: -113.477 tors. eta vs tors. theta energy: -229.182 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: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2512.680319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.680319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.985464 (E_RNA) where: Base-Base interactions energy: -1802.995 where: short stacking energy: -741.788 Base-Backbone interact. energy: -1.528 local terms energy: -710.462648 where: bonds (distance) C4'-P energy: -103.882 bonds (distance) P-C4' energy: -126.147 flat angles C4'-P-C4' energy: -158.401 flat angles P-C4'-P energy: -104.528 tors. eta vs tors. theta energy: -217.505 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2507.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.356949 (E_RNA) where: Base-Base interactions energy: -1819.790 where: short stacking energy: -741.039 Base-Backbone interact. energy: 0.240 local terms energy: -689.807379 where: bonds (distance) C4'-P energy: -120.329 bonds (distance) P-C4' energy: -112.665 flat angles C4'-P-C4' energy: -143.567 flat angles P-C4'-P energy: -93.972 tors. eta vs tors. theta energy: -219.273 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2397.653562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.653562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.392950 (E_RNA) where: Base-Base interactions energy: -1727.435 where: short stacking energy: -694.766 Base-Backbone interact. energy: -1.652 local terms energy: -671.306167 where: bonds (distance) C4'-P energy: -113.934 bonds (distance) P-C4' energy: -132.638 flat angles C4'-P-C4' energy: -144.154 flat angles P-C4'-P energy: -87.399 tors. eta vs tors. theta energy: -193.181 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2386.587656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.587656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.921380 (E_RNA) where: Base-Base interactions energy: -1725.917 where: short stacking energy: -725.190 Base-Backbone interact. energy: 2.800 local terms energy: -666.804159 where: bonds (distance) C4'-P energy: -110.667 bonds (distance) P-C4' energy: -117.563 flat angles C4'-P-C4' energy: -136.881 flat angles P-C4'-P energy: -94.449 tors. eta vs tors. theta energy: -207.243 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2330.266261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.266261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.044556 (E_RNA) where: Base-Base interactions energy: -1668.037 where: short stacking energy: -666.761 Base-Backbone interact. energy: -0.042 local terms energy: -665.965446 where: bonds (distance) C4'-P energy: -115.139 bonds (distance) P-C4' energy: -106.657 flat angles C4'-P-C4' energy: -144.829 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -201.553 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2242.923581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.923581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.473611 (E_RNA) where: Base-Base interactions energy: -1615.682 where: short stacking energy: -649.117 Base-Backbone interact. energy: -4.043 local terms energy: -628.748336 where: bonds (distance) C4'-P energy: -103.967 bonds (distance) P-C4' energy: -110.545 flat angles C4'-P-C4' energy: -134.576 flat angles P-C4'-P energy: -88.488 tors. eta vs tors. theta energy: -191.173 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2180.529599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.529599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.915445 (E_RNA) where: Base-Base interactions energy: -1581.386 where: short stacking energy: -661.126 Base-Backbone interact. energy: -3.170 local terms energy: -599.359268 where: bonds (distance) C4'-P energy: -90.207 bonds (distance) P-C4' energy: -109.343 flat angles C4'-P-C4' energy: -131.221 flat angles P-C4'-P energy: -76.318 tors. eta vs tors. theta energy: -192.270 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -2128.441262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.441262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.752834 (E_RNA) where: Base-Base interactions energy: -1546.618 where: short stacking energy: -638.041 Base-Backbone interact. energy: -0.734 local terms energy: -584.401014 where: bonds (distance) C4'-P energy: -100.722 bonds (distance) P-C4' energy: -87.086 flat angles C4'-P-C4' energy: -130.648 flat angles P-C4'-P energy: -78.836 tors. eta vs tors. theta energy: -187.109 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -2053.399836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.399836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.814780 (E_RNA) where: Base-Base interactions energy: -1488.814 where: short stacking energy: -594.790 Base-Backbone interact. energy: -3.228 local terms energy: -567.773049 where: bonds (distance) C4'-P energy: -84.677 bonds (distance) P-C4' energy: -108.182 flat angles C4'-P-C4' energy: -113.431 flat angles P-C4'-P energy: -85.402 tors. eta vs tors. theta energy: -176.081 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2582.668300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.308173 (E_RNA) where: Base-Base interactions energy: -1826.324 where: short stacking energy: -754.913 Base-Backbone interact. energy: -3.212 local terms energy: -755.772114 where: bonds (distance) C4'-P energy: -130.566 bonds (distance) P-C4' energy: -131.493 flat angles C4'-P-C4' energy: -156.163 flat angles P-C4'-P energy: -112.862 tors. eta vs tors. theta energy: -224.688 Dist. restrs. and SS energy: 2.640 (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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2521.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.332731 (E_RNA) where: Base-Base interactions energy: -1816.964 where: short stacking energy: -728.009 Base-Backbone interact. energy: -2.883 local terms energy: -704.486144 where: bonds (distance) C4'-P energy: -123.273 bonds (distance) P-C4' energy: -112.388 flat angles C4'-P-C4' energy: -150.930 flat angles P-C4'-P energy: -106.894 tors. eta vs tors. theta energy: -211.001 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2467.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.859302 (E_RNA) where: Base-Base interactions energy: -1789.613 where: short stacking energy: -728.485 Base-Backbone interact. energy: -1.126 local terms energy: -679.120319 where: bonds (distance) C4'-P energy: -110.784 bonds (distance) P-C4' energy: -120.513 flat angles C4'-P-C4' energy: -135.356 flat angles P-C4'-P energy: -102.132 tors. eta vs tors. theta energy: -210.335 Dist. restrs. and SS energy: 2.838 (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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2368.682982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.682982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.324823 (E_RNA) where: Base-Base interactions energy: -1702.620 where: short stacking energy: -676.765 Base-Backbone interact. energy: -3.608 local terms energy: -666.096976 where: bonds (distance) C4'-P energy: -110.601 bonds (distance) P-C4' energy: -120.338 flat angles C4'-P-C4' energy: -142.217 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -199.140 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: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2390.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.111533 (E_RNA) where: Base-Base interactions energy: -1734.691 where: short stacking energy: -712.474 Base-Backbone interact. energy: -1.501 local terms energy: -657.919598 where: bonds (distance) C4'-P energy: -119.160 bonds (distance) P-C4' energy: -116.172 flat angles C4'-P-C4' energy: -134.585 flat angles P-C4'-P energy: -80.689 tors. eta vs tors. theta energy: -207.313 Dist. restrs. and SS energy: 3.754 (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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2283.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.166443 (E_RNA) where: Base-Base interactions energy: -1666.453 where: short stacking energy: -666.792 Base-Backbone interact. energy: -0.635 local terms energy: -623.078971 where: bonds (distance) C4'-P energy: -113.567 bonds (distance) P-C4' energy: -91.295 flat angles C4'-P-C4' energy: -131.408 flat angles P-C4'-P energy: -91.369 tors. eta vs tors. theta energy: -195.440 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2212.192647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.192647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.815953 (E_RNA) where: Base-Base interactions energy: -1593.835 where: short stacking energy: -685.967 Base-Backbone interact. energy: -1.103 local terms energy: -622.878032 where: bonds (distance) C4'-P energy: -119.711 bonds (distance) P-C4' energy: -99.731 flat angles C4'-P-C4' energy: -140.399 flat angles P-C4'-P energy: -76.201 tors. eta vs tors. theta energy: -186.835 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2209.795952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.795952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.689995 (E_RNA) where: Base-Base interactions energy: -1607.612 where: short stacking energy: -657.952 Base-Backbone interact. energy: 0.303 local terms energy: -605.381098 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -114.076 flat angles C4'-P-C4' energy: -122.928 flat angles P-C4'-P energy: -92.149 tors. eta vs tors. theta energy: -174.036 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2113.127401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.127401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.609085 (E_RNA) where: Base-Base interactions energy: -1504.226 where: short stacking energy: -613.070 Base-Backbone interact. energy: -1.957 local terms energy: -610.425903 where: bonds (distance) C4'-P energy: -103.996 bonds (distance) P-C4' energy: -100.971 flat angles C4'-P-C4' energy: -135.448 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -184.337 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -2022.651038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.651038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.866513 (E_RNA) where: Base-Base interactions energy: -1488.004 where: short stacking energy: -593.570 Base-Backbone interact. energy: 2.878 local terms energy: -541.740780 where: bonds (distance) C4'-P energy: -90.959 bonds (distance) P-C4' energy: -96.045 flat angles C4'-P-C4' energy: -128.498 flat angles P-C4'-P energy: -73.626 tors. eta vs tors. theta energy: -152.612 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2597.747587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.747587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.578585 (E_RNA) where: Base-Base interactions energy: -1855.526 where: short stacking energy: -755.906 Base-Backbone interact. energy: -5.707 local terms energy: -739.345960 where: bonds (distance) C4'-P energy: -128.652 bonds (distance) P-C4' energy: -140.568 flat angles C4'-P-C4' energy: -150.604 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -224.249 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2515.789792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.789792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.519536 (E_RNA) where: Base-Base interactions energy: -1794.701 where: short stacking energy: -733.131 Base-Backbone interact. energy: -4.840 local terms energy: -719.977951 where: bonds (distance) C4'-P energy: -127.444 bonds (distance) P-C4' energy: -127.116 flat angles C4'-P-C4' energy: -152.904 flat angles P-C4'-P energy: -101.392 tors. eta vs tors. theta energy: -211.121 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2502.231011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.231011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.869604 (E_RNA) where: Base-Base interactions energy: -1792.956 where: short stacking energy: -726.401 Base-Backbone interact. energy: -2.641 local terms energy: -710.272332 where: bonds (distance) C4'-P energy: -131.440 bonds (distance) P-C4' energy: -123.537 flat angles C4'-P-C4' energy: -150.761 flat angles P-C4'-P energy: -98.646 tors. eta vs tors. theta energy: -205.889 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2367.104241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.104241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.183457 (E_RNA) where: Base-Base interactions energy: -1746.451 where: short stacking energy: -703.019 Base-Backbone interact. energy: -1.353 local terms energy: -624.379480 where: bonds (distance) C4'-P energy: -108.315 bonds (distance) P-C4' energy: -92.585 flat angles C4'-P-C4' energy: -136.611 flat angles P-C4'-P energy: -86.439 tors. eta vs tors. theta energy: -200.429 Dist. restrs. and SS energy: 5.079 (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: 411 Temperature: 1.100000 Total energy: -2405.271035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.271035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.013075 (E_RNA) where: Base-Base interactions energy: -1706.591 where: short stacking energy: -691.934 Base-Backbone interact. energy: -2.834 local terms energy: -702.588911 where: bonds (distance) C4'-P energy: -118.229 bonds (distance) P-C4' energy: -136.710 flat angles C4'-P-C4' energy: -142.465 flat angles P-C4'-P energy: -95.046 tors. eta vs tors. theta energy: -210.139 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2319.487278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.487278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.762760 (E_RNA) where: Base-Base interactions energy: -1693.143 where: short stacking energy: -704.272 Base-Backbone interact. energy: -2.246 local terms energy: -626.373213 where: bonds (distance) C4'-P energy: -100.421 bonds (distance) P-C4' energy: -87.308 flat angles C4'-P-C4' energy: -143.784 flat angles P-C4'-P energy: -84.004 tors. eta vs tors. theta energy: -210.856 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2237.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.848465 (E_RNA) where: Base-Base interactions energy: -1607.406 where: short stacking energy: -666.062 Base-Backbone interact. energy: -3.293 local terms energy: -633.149596 where: bonds (distance) C4'-P energy: -90.052 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -134.976 flat angles P-C4'-P energy: -95.660 tors. eta vs tors. theta energy: -207.255 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2170.411967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.411967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.383030 (E_RNA) where: Base-Base interactions energy: -1577.975 where: short stacking energy: -654.335 Base-Backbone interact. energy: -0.829 local terms energy: -594.578538 where: bonds (distance) C4'-P energy: -99.442 bonds (distance) P-C4' energy: -99.796 flat angles C4'-P-C4' energy: -127.113 flat angles P-C4'-P energy: -76.608 tors. eta vs tors. theta energy: -191.620 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2134.098915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.098915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.200776 (E_RNA) where: Base-Base interactions energy: -1505.705 where: short stacking energy: -618.779 Base-Backbone interact. energy: -3.710 local terms energy: -628.785278 where: bonds (distance) C4'-P energy: -104.195 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -128.826 flat angles P-C4'-P energy: -96.116 tors. eta vs tors. theta energy: -185.148 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -2056.616807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.616807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.667676 (E_RNA) where: Base-Base interactions energy: -1492.824 where: short stacking energy: -578.625 Base-Backbone interact. energy: -3.326 local terms energy: -563.516911 where: bonds (distance) C4'-P energy: -97.348 bonds (distance) P-C4' energy: -98.140 flat angles C4'-P-C4' energy: -131.727 flat angles P-C4'-P energy: -68.181 tors. eta vs tors. theta energy: -168.121 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2611.599985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.599985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.744187 (E_RNA) where: Base-Base interactions energy: -1881.853 where: short stacking energy: -786.129 Base-Backbone interact. energy: -0.454 local terms energy: -731.437407 where: bonds (distance) C4'-P energy: -138.463 bonds (distance) P-C4' energy: -123.501 flat angles C4'-P-C4' energy: -147.272 flat angles P-C4'-P energy: -96.574 tors. eta vs tors. theta energy: -225.628 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2509.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.523955 (E_RNA) where: Base-Base interactions energy: -1805.924 where: short stacking energy: -733.170 Base-Backbone interact. energy: 2.737 local terms energy: -709.336830 where: bonds (distance) C4'-P energy: -115.128 bonds (distance) P-C4' energy: -134.329 flat angles C4'-P-C4' energy: -149.247 flat angles P-C4'-P energy: -101.229 tors. eta vs tors. theta energy: -209.405 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2493.968414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.228784 (E_RNA) where: Base-Base interactions energy: -1793.559 where: short stacking energy: -716.327 Base-Backbone interact. energy: -2.171 local terms energy: -702.498689 where: bonds (distance) C4'-P energy: -115.205 bonds (distance) P-C4' energy: -118.639 flat angles C4'-P-C4' energy: -155.119 flat angles P-C4'-P energy: -107.504 tors. eta vs tors. theta energy: -206.033 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2389.249253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.249253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.231582 (E_RNA) where: Base-Base interactions energy: -1740.559 where: short stacking energy: -704.847 Base-Backbone interact. energy: -3.802 local terms energy: -648.870221 where: bonds (distance) C4'-P energy: -116.361 bonds (distance) P-C4' energy: -116.257 flat angles C4'-P-C4' energy: -136.872 flat angles P-C4'-P energy: -81.339 tors. eta vs tors. theta energy: -198.041 Dist. restrs. and SS energy: 3.982 (S_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: -2379.254556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.254556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.349169 (E_RNA) where: Base-Base interactions energy: -1728.689 where: short stacking energy: -691.124 Base-Backbone interact. energy: -1.915 local terms energy: -651.745964 where: bonds (distance) C4'-P energy: -116.707 bonds (distance) P-C4' energy: -105.386 flat angles C4'-P-C4' energy: -126.435 flat angles P-C4'-P energy: -94.453 tors. eta vs tors. theta energy: -208.764 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2322.957877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.957877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.286223 (E_RNA) where: Base-Base interactions energy: -1683.370 where: short stacking energy: -700.041 Base-Backbone interact. energy: 2.487 local terms energy: -645.403087 where: bonds (distance) C4'-P energy: -111.929 bonds (distance) P-C4' energy: -102.867 flat angles C4'-P-C4' energy: -141.258 flat angles P-C4'-P energy: -92.789 tors. eta vs tors. theta energy: -196.560 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2267.677679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.677679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.444656 (E_RNA) where: Base-Base interactions energy: -1628.105 where: short stacking energy: -662.589 Base-Backbone interact. energy: -3.829 local terms energy: -641.510458 where: bonds (distance) C4'-P energy: -93.438 bonds (distance) P-C4' energy: -104.489 flat angles C4'-P-C4' energy: -138.869 flat angles P-C4'-P energy: -102.585 tors. eta vs tors. theta energy: -202.130 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2207.114675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.114675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.317760 (E_RNA) where: Base-Base interactions energy: -1599.427 where: short stacking energy: -640.356 Base-Backbone interact. energy: 0.425 local terms energy: -612.315254 where: bonds (distance) C4'-P energy: -98.536 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -133.409 flat angles P-C4'-P energy: -92.789 tors. eta vs tors. theta energy: -196.465 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2139.413184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.413184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.433179 (E_RNA) where: Base-Base interactions energy: -1536.730 where: short stacking energy: -627.415 Base-Backbone interact. energy: 1.408 local terms energy: -607.110804 where: bonds (distance) C4'-P energy: -108.574 bonds (distance) P-C4' energy: -117.705 flat angles C4'-P-C4' energy: -123.106 flat angles P-C4'-P energy: -78.606 tors. eta vs tors. theta energy: -179.120 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -2091.542413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.542413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.907857 (E_RNA) where: Base-Base interactions energy: -1501.363 where: short stacking energy: -580.028 Base-Backbone interact. energy: -5.251 local terms energy: -589.294062 where: bonds (distance) C4'-P energy: -97.851 bonds (distance) P-C4' energy: -111.383 flat angles C4'-P-C4' energy: -135.259 flat angles P-C4'-P energy: -67.660 tors. eta vs tors. theta energy: -177.141 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2603.075295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.075295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.674741 (E_RNA) where: Base-Base interactions energy: -1864.220 where: short stacking energy: -757.938 Base-Backbone interact. energy: -3.198 local terms energy: -737.256420 where: bonds (distance) C4'-P energy: -128.895 bonds (distance) P-C4' energy: -132.651 flat angles C4'-P-C4' energy: -158.506 flat angles P-C4'-P energy: -97.989 tors. eta vs tors. theta energy: -219.216 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2504.863595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.863595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.153232 (E_RNA) where: Base-Base interactions energy: -1793.257 where: short stacking energy: -726.526 Base-Backbone interact. energy: -2.745 local terms energy: -713.151259 where: bonds (distance) C4'-P energy: -130.802 bonds (distance) P-C4' energy: -115.552 flat angles C4'-P-C4' energy: -146.691 flat angles P-C4'-P energy: -100.748 tors. eta vs tors. theta energy: -219.358 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2469.437442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.437442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.892599 (E_RNA) where: Base-Base interactions energy: -1796.280 where: short stacking energy: -719.319 Base-Backbone interact. energy: -0.736 local terms energy: -676.876337 where: bonds (distance) C4'-P energy: -118.143 bonds (distance) P-C4' energy: -120.300 flat angles C4'-P-C4' energy: -149.258 flat angles P-C4'-P energy: -84.301 tors. eta vs tors. theta energy: -204.874 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2391.063782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.063782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.948077 (E_RNA) where: Base-Base interactions energy: -1741.009 where: short stacking energy: -709.415 Base-Backbone interact. energy: 0.018 local terms energy: -653.956916 where: bonds (distance) C4'-P energy: -121.342 bonds (distance) P-C4' energy: -126.284 flat angles C4'-P-C4' energy: -127.494 flat angles P-C4'-P energy: -85.493 tors. eta vs tors. theta energy: -193.343 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2380.844725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.844725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.779797 (E_RNA) where: Base-Base interactions energy: -1707.819 where: short stacking energy: -707.857 Base-Backbone interact. energy: -1.925 local terms energy: -674.036357 where: bonds (distance) C4'-P energy: -109.283 bonds (distance) P-C4' energy: -120.601 flat angles C4'-P-C4' energy: -147.299 flat angles P-C4'-P energy: -102.309 tors. eta vs tors. theta energy: -194.545 Dist. restrs. and SS energy: 2.935 (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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2298.506871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.506871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.457005 (E_RNA) where: Base-Base interactions energy: -1643.334 where: short stacking energy: -669.444 Base-Backbone interact. energy: -2.717 local terms energy: -657.406165 where: bonds (distance) C4'-P energy: -112.605 bonds (distance) P-C4' energy: -107.676 flat angles C4'-P-C4' energy: -133.534 flat angles P-C4'-P energy: -94.764 tors. eta vs tors. theta energy: -208.827 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2240.584816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.584816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.424330 (E_RNA) where: Base-Base interactions energy: -1624.845 where: short stacking energy: -669.339 Base-Backbone interact. energy: -2.482 local terms energy: -618.098162 where: bonds (distance) C4'-P energy: -100.676 bonds (distance) P-C4' energy: -106.582 flat angles C4'-P-C4' energy: -123.529 flat angles P-C4'-P energy: -100.417 tors. eta vs tors. theta energy: -186.894 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2185.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.059450 (E_RNA) where: Base-Base interactions energy: -1575.410 where: short stacking energy: -655.074 Base-Backbone interact. energy: -0.958 local terms energy: -616.691381 where: bonds (distance) C4'-P energy: -101.827 bonds (distance) P-C4' energy: -108.019 flat angles C4'-P-C4' energy: -136.302 flat angles P-C4'-P energy: -81.115 tors. eta vs tors. theta energy: -189.428 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2071.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.001248 (E_RNA) where: Base-Base interactions energy: -1489.344 where: short stacking energy: -611.257 Base-Backbone interact. energy: -0.951 local terms energy: -584.706980 where: bonds (distance) C4'-P energy: -97.061 bonds (distance) P-C4' energy: -106.106 flat angles C4'-P-C4' energy: -131.229 flat angles P-C4'-P energy: -68.830 tors. eta vs tors. theta energy: -181.480 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -2046.901943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.901943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.304701 (E_RNA) where: Base-Base interactions energy: -1505.724 where: short stacking energy: -577.788 Base-Backbone interact. energy: -1.522 local terms energy: -543.058710 where: bonds (distance) C4'-P energy: -87.189 bonds (distance) P-C4' energy: -97.157 flat angles C4'-P-C4' energy: -124.462 flat angles P-C4'-P energy: -70.257 tors. eta vs tors. theta energy: -163.995 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2583.057301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.057301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.860076 (E_RNA) where: Base-Base interactions energy: -1840.826 where: short stacking energy: -741.125 Base-Backbone interact. energy: -3.275 local terms energy: -741.759037 where: bonds (distance) C4'-P energy: -123.909 bonds (distance) P-C4' energy: -127.966 flat angles C4'-P-C4' energy: -165.381 flat angles P-C4'-P energy: -105.612 tors. eta vs tors. theta energy: -218.892 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2517.728781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.728781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.279121 (E_RNA) where: Base-Base interactions energy: -1805.937 where: short stacking energy: -733.774 Base-Backbone interact. energy: -3.387 local terms energy: -712.955343 where: bonds (distance) C4'-P energy: -136.110 bonds (distance) P-C4' energy: -122.403 flat angles C4'-P-C4' energy: -144.789 flat angles P-C4'-P energy: -98.077 tors. eta vs tors. theta energy: -211.576 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2435.682748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.682748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.341808 (E_RNA) where: Base-Base interactions energy: -1752.876 where: short stacking energy: -723.337 Base-Backbone interact. energy: -2.175 local terms energy: -684.290812 where: bonds (distance) C4'-P energy: -141.164 bonds (distance) P-C4' energy: -102.569 flat angles C4'-P-C4' energy: -151.389 flat angles P-C4'-P energy: -87.068 tors. eta vs tors. theta energy: -202.101 Dist. restrs. and SS energy: 3.659 (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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2423.243213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.243213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.233176 (E_RNA) where: Base-Base interactions energy: -1743.506 where: short stacking energy: -717.978 Base-Backbone interact. energy: -3.578 local terms energy: -680.148995 where: bonds (distance) C4'-P energy: -120.761 bonds (distance) P-C4' energy: -122.563 flat angles C4'-P-C4' energy: -149.241 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -208.367 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: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2369.965185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.965185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.294709 (E_RNA) where: Base-Base interactions energy: -1720.902 where: short stacking energy: -698.232 Base-Backbone interact. energy: -1.295 local terms energy: -651.097893 where: bonds (distance) C4'-P energy: -110.213 bonds (distance) P-C4' energy: -107.135 flat angles C4'-P-C4' energy: -141.253 flat angles P-C4'-P energy: -89.247 tors. eta vs tors. theta energy: -203.251 Dist. restrs. and SS energy: 3.330 (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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2321.611234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.611234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.319452 (E_RNA) where: Base-Base interactions energy: -1679.554 where: short stacking energy: -694.062 Base-Backbone interact. energy: -2.058 local terms energy: -645.707425 where: bonds (distance) C4'-P energy: -112.807 bonds (distance) P-C4' energy: -104.499 flat angles C4'-P-C4' energy: -128.686 flat angles P-C4'-P energy: -97.653 tors. eta vs tors. theta energy: -202.063 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2243.095292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.095292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.542911 (E_RNA) where: Base-Base interactions energy: -1633.758 where: short stacking energy: -657.611 Base-Backbone interact. energy: -2.184 local terms energy: -609.600937 where: bonds (distance) C4'-P energy: -100.521 bonds (distance) P-C4' energy: -103.252 flat angles C4'-P-C4' energy: -130.414 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -191.429 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2168.517895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.517895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.909890 (E_RNA) where: Base-Base interactions energy: -1558.928 where: short stacking energy: -639.515 Base-Backbone interact. energy: -2.537 local terms energy: -613.445213 where: bonds (distance) C4'-P energy: -110.879 bonds (distance) P-C4' energy: -98.202 flat angles C4'-P-C4' energy: -131.918 flat angles P-C4'-P energy: -84.452 tors. eta vs tors. theta energy: -187.995 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2087.100862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.100862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.986409 (E_RNA) where: Base-Base interactions energy: -1487.074 where: short stacking energy: -601.295 Base-Backbone interact. energy: -1.339 local terms energy: -604.573847 where: bonds (distance) C4'-P energy: -102.858 bonds (distance) P-C4' energy: -111.595 flat angles C4'-P-C4' energy: -134.147 flat angles P-C4'-P energy: -76.058 tors. eta vs tors. theta energy: -179.917 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -2054.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.449386 (E_RNA) where: Base-Base interactions energy: -1486.659 where: short stacking energy: -586.490 Base-Backbone interact. energy: 1.916 local terms energy: -578.706979 where: bonds (distance) C4'-P energy: -102.905 bonds (distance) P-C4' energy: -92.782 flat angles C4'-P-C4' energy: -120.091 flat angles P-C4'-P energy: -95.984 tors. eta vs tors. theta energy: -166.945 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2602.344201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.344201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.586151 (E_RNA) where: Base-Base interactions energy: -1841.608 where: short stacking energy: -760.587 Base-Backbone interact. energy: -3.624 local terms energy: -759.353663 where: bonds (distance) C4'-P energy: -146.582 bonds (distance) P-C4' energy: -136.741 flat angles C4'-P-C4' energy: -151.768 flat angles P-C4'-P energy: -97.399 tors. eta vs tors. theta energy: -226.863 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2496.497473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.497473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.397466 (E_RNA) where: Base-Base interactions energy: -1804.833 where: short stacking energy: -738.071 Base-Backbone interact. energy: -0.645 local terms energy: -693.920162 where: bonds (distance) C4'-P energy: -114.007 bonds (distance) P-C4' energy: -130.654 flat angles C4'-P-C4' energy: -151.588 flat angles P-C4'-P energy: -95.912 tors. eta vs tors. theta energy: -201.759 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2465.824944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.824944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.421254 (E_RNA) where: Base-Base interactions energy: -1776.891 where: short stacking energy: -744.298 Base-Backbone interact. energy: -1.910 local terms energy: -693.620349 where: bonds (distance) C4'-P energy: -130.467 bonds (distance) P-C4' energy: -111.204 flat angles C4'-P-C4' energy: -149.561 flat angles P-C4'-P energy: -108.106 tors. eta vs tors. theta energy: -194.282 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2440.616846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.616846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.695972 (E_RNA) where: Base-Base interactions energy: -1754.659 where: short stacking energy: -735.524 Base-Backbone interact. energy: -2.631 local terms energy: -687.405610 where: bonds (distance) C4'-P energy: -105.800 bonds (distance) P-C4' energy: -136.077 flat angles C4'-P-C4' energy: -149.623 flat angles P-C4'-P energy: -77.761 tors. eta vs tors. theta energy: -218.145 Dist. restrs. and SS energy: 4.079 (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: 415 Temperature: 1.100000 Total energy: -2377.380587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.600942 (E_RNA) where: Base-Base interactions energy: -1709.994 where: short stacking energy: -686.734 Base-Backbone interact. energy: -3.770 local terms energy: -667.837091 where: bonds (distance) C4'-P energy: -105.973 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -141.878 flat angles P-C4'-P energy: -96.295 tors. eta vs tors. theta energy: -197.703 Dist. restrs. and SS energy: 4.220 (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: 415 Temperature: 1.150000 Total energy: -2287.795946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.795946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.960341 (E_RNA) where: Base-Base interactions energy: -1646.084 where: short stacking energy: -689.319 Base-Backbone interact. energy: -0.402 local terms energy: -643.473472 where: bonds (distance) C4'-P energy: -103.221 bonds (distance) P-C4' energy: -110.027 flat angles C4'-P-C4' energy: -141.390 flat angles P-C4'-P energy: -84.788 tors. eta vs tors. theta energy: -204.047 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2239.081049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.081049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.792151 (E_RNA) where: Base-Base interactions energy: -1620.088 where: short stacking energy: -661.472 Base-Backbone interact. energy: 1.592 local terms energy: -626.296490 where: bonds (distance) C4'-P energy: -102.289 bonds (distance) P-C4' energy: -106.677 flat angles C4'-P-C4' energy: -148.082 flat angles P-C4'-P energy: -75.793 tors. eta vs tors. theta energy: -193.456 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2181.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.632061 (E_RNA) where: Base-Base interactions energy: -1545.484 where: short stacking energy: -625.095 Base-Backbone interact. energy: -2.012 local terms energy: -638.136190 where: bonds (distance) C4'-P energy: -108.887 bonds (distance) P-C4' energy: -109.419 flat angles C4'-P-C4' energy: -138.820 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -196.638 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2152.438633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.438633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.766890 (E_RNA) where: Base-Base interactions energy: -1566.925 where: short stacking energy: -638.347 Base-Backbone interact. energy: 1.367 local terms energy: -589.209102 where: bonds (distance) C4'-P energy: -99.949 bonds (distance) P-C4' energy: -108.022 flat angles C4'-P-C4' energy: -120.496 flat angles P-C4'-P energy: -75.658 tors. eta vs tors. theta energy: -185.084 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -2044.369007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.369007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.132884 (E_RNA) where: Base-Base interactions energy: -1459.359 where: short stacking energy: -592.605 Base-Backbone interact. energy: 2.767 local terms energy: -594.540746 where: bonds (distance) C4'-P energy: -106.117 bonds (distance) P-C4' energy: -104.286 flat angles C4'-P-C4' energy: -133.131 flat angles P-C4'-P energy: -71.572 tors. eta vs tors. theta energy: -179.435 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2611.864188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.864188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.930753 (E_RNA) where: Base-Base interactions energy: -1854.278 where: short stacking energy: -754.039 Base-Backbone interact. energy: -5.453 local terms energy: -756.199587 where: bonds (distance) C4'-P energy: -129.422 bonds (distance) P-C4' energy: -131.407 flat angles C4'-P-C4' energy: -157.248 flat angles P-C4'-P energy: -111.422 tors. eta vs tors. theta energy: -226.701 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2524.915135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.915135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.003557 (E_RNA) where: Base-Base interactions energy: -1804.177 where: short stacking energy: -728.069 Base-Backbone interact. energy: 2.577 local terms energy: -726.403537 where: bonds (distance) C4'-P energy: -128.523 bonds (distance) P-C4' energy: -125.528 flat angles C4'-P-C4' energy: -157.036 flat angles P-C4'-P energy: -109.516 tors. eta vs tors. theta energy: -205.800 Dist. restrs. and SS energy: 3.088 (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: 416 Temperature: 1.000000 Total energy: -2425.896729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.896729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.808362 (E_RNA) where: Base-Base interactions energy: -1732.963 where: short stacking energy: -717.401 Base-Backbone interact. energy: 2.154 local terms energy: -702.999524 where: bonds (distance) C4'-P energy: -125.112 bonds (distance) P-C4' energy: -116.282 flat angles C4'-P-C4' energy: -154.789 flat angles P-C4'-P energy: -103.573 tors. eta vs tors. theta energy: -203.244 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2404.657392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.687994 (E_RNA) where: Base-Base interactions energy: -1723.867 where: short stacking energy: -730.293 Base-Backbone interact. energy: 0.876 local terms energy: -687.697965 where: bonds (distance) C4'-P energy: -110.841 bonds (distance) P-C4' energy: -122.007 flat angles C4'-P-C4' energy: -149.330 flat angles P-C4'-P energy: -93.223 tors. eta vs tors. theta energy: -212.297 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2391.660371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.660371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.440523 (E_RNA) where: Base-Base interactions energy: -1711.321 where: short stacking energy: -699.521 Base-Backbone interact. energy: 0.870 local terms energy: -682.989471 where: bonds (distance) C4'-P energy: -125.082 bonds (distance) P-C4' energy: -112.064 flat angles C4'-P-C4' energy: -140.121 flat angles P-C4'-P energy: -102.770 tors. eta vs tors. theta energy: -202.952 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2347.156544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.156544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.420143 (E_RNA) where: Base-Base interactions energy: -1716.383 where: short stacking energy: -702.570 Base-Backbone interact. energy: -2.035 local terms energy: -632.001489 where: bonds (distance) C4'-P energy: -103.760 bonds (distance) P-C4' energy: -103.004 flat angles C4'-P-C4' energy: -138.876 flat angles P-C4'-P energy: -93.945 tors. eta vs tors. theta energy: -192.417 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2249.294977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.294977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.090088 (E_RNA) where: Base-Base interactions energy: -1631.190 where: short stacking energy: -661.472 Base-Backbone interact. energy: -3.061 local terms energy: -619.839387 where: bonds (distance) C4'-P energy: -94.846 bonds (distance) P-C4' energy: -101.389 flat angles C4'-P-C4' energy: -131.888 flat angles P-C4'-P energy: -88.983 tors. eta vs tors. theta energy: -202.733 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2198.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.923865 (E_RNA) where: Base-Base interactions energy: -1589.680 where: short stacking energy: -661.446 Base-Backbone interact. energy: -2.537 local terms energy: -610.706063 where: bonds (distance) C4'-P energy: -113.068 bonds (distance) P-C4' energy: -91.954 flat angles C4'-P-C4' energy: -123.202 flat angles P-C4'-P energy: -82.341 tors. eta vs tors. theta energy: -200.141 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2098.117150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.117150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.706576 (E_RNA) where: Base-Base interactions energy: -1519.312 where: short stacking energy: -624.618 Base-Backbone interact. energy: -3.544 local terms energy: -579.850270 where: bonds (distance) C4'-P energy: -96.056 bonds (distance) P-C4' energy: -91.633 flat angles C4'-P-C4' energy: -129.415 flat angles P-C4'-P energy: -76.172 tors. eta vs tors. theta energy: -186.575 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -2059.090303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.090303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.273953 (E_RNA) where: Base-Base interactions energy: -1500.573 where: short stacking energy: -603.033 Base-Backbone interact. energy: -0.120 local terms energy: -562.580863 where: bonds (distance) C4'-P energy: -88.826 bonds (distance) P-C4' energy: -97.318 flat angles C4'-P-C4' energy: -120.385 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -181.713 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2611.482635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.482635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.306745 (E_RNA) where: Base-Base interactions energy: -1855.165 where: short stacking energy: -749.852 Base-Backbone interact. energy: -2.920 local terms energy: -757.222323 where: bonds (distance) C4'-P energy: -129.369 bonds (distance) P-C4' energy: -142.898 flat angles C4'-P-C4' energy: -156.172 flat angles P-C4'-P energy: -110.877 tors. eta vs tors. theta energy: -217.906 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2518.961325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.961325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.695256 (E_RNA) where: Base-Base interactions energy: -1808.647 where: short stacking energy: -739.142 Base-Backbone interact. energy: 1.757 local terms energy: -713.805914 where: bonds (distance) C4'-P energy: -130.433 bonds (distance) P-C4' energy: -122.514 flat angles C4'-P-C4' energy: -156.008 flat angles P-C4'-P energy: -91.223 tors. eta vs tors. theta energy: -213.628 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2457.762429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.762429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.597940 (E_RNA) where: Base-Base interactions energy: -1765.041 where: short stacking energy: -739.772 Base-Backbone interact. energy: -0.826 local terms energy: -697.731850 where: bonds (distance) C4'-P energy: -131.344 bonds (distance) P-C4' energy: -131.470 flat angles C4'-P-C4' energy: -144.228 flat angles P-C4'-P energy: -84.523 tors. eta vs tors. theta energy: -206.167 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2437.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.948873 (E_RNA) where: Base-Base interactions energy: -1752.103 where: short stacking energy: -721.993 Base-Backbone interact. energy: -1.179 local terms energy: -688.667644 where: bonds (distance) C4'-P energy: -113.767 bonds (distance) P-C4' energy: -131.728 flat angles C4'-P-C4' energy: -143.400 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -203.066 Dist. restrs. and SS energy: 4.463 (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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2358.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.728683 (E_RNA) where: Base-Base interactions energy: -1716.134 where: short stacking energy: -706.704 Base-Backbone interact. energy: -0.927 local terms energy: -648.667501 where: bonds (distance) C4'-P energy: -112.807 bonds (distance) P-C4' energy: -109.713 flat angles C4'-P-C4' energy: -136.616 flat angles P-C4'-P energy: -94.189 tors. eta vs tors. theta energy: -195.343 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2284.580311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.580311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.736889 (E_RNA) where: Base-Base interactions energy: -1646.318 where: short stacking energy: -663.158 Base-Backbone interact. energy: -4.217 local terms energy: -638.202058 where: bonds (distance) C4'-P energy: -115.195 bonds (distance) P-C4' energy: -96.840 flat angles C4'-P-C4' energy: -142.812 flat angles P-C4'-P energy: -94.715 tors. eta vs tors. theta energy: -188.640 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2300.451472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.451472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.306562 (E_RNA) where: Base-Base interactions energy: -1672.245 where: short stacking energy: -691.876 Base-Backbone interact. energy: -2.703 local terms energy: -628.358275 where: bonds (distance) C4'-P energy: -123.101 bonds (distance) P-C4' energy: -92.008 flat angles C4'-P-C4' energy: -135.571 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -196.767 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2200.107501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.107501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.922088 (E_RNA) where: Base-Base interactions energy: -1596.818 where: short stacking energy: -657.827 Base-Backbone interact. energy: -0.466 local terms energy: -607.638287 where: bonds (distance) C4'-P energy: -119.866 bonds (distance) P-C4' energy: -83.688 flat angles C4'-P-C4' energy: -129.786 flat angles P-C4'-P energy: -90.517 tors. eta vs tors. theta energy: -183.781 Dist. restrs. and SS energy: 4.815 (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: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2112.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.502479 (E_RNA) where: Base-Base interactions energy: -1523.597 where: short stacking energy: -615.601 Base-Backbone interact. energy: -0.011 local terms energy: -592.895185 where: bonds (distance) C4'-P energy: -97.420 bonds (distance) P-C4' energy: -103.034 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -93.166 tors. eta vs tors. theta energy: -173.845 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -2077.440884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.440884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.765306 (E_RNA) where: Base-Base interactions energy: -1524.901 where: short stacking energy: -636.280 Base-Backbone interact. energy: -1.501 local terms energy: -559.363539 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -95.040 flat angles C4'-P-C4' energy: -124.357 flat angles P-C4'-P energy: -77.655 tors. eta vs tors. theta energy: -180.754 Dist. restrs. and SS energy: 8.324 (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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2596.634509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.634509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.719829 (E_RNA) where: Base-Base interactions energy: -1853.284 where: short stacking energy: -761.702 Base-Backbone interact. energy: 2.173 local terms energy: -749.608623 where: bonds (distance) C4'-P energy: -134.395 bonds (distance) P-C4' energy: -133.367 flat angles C4'-P-C4' energy: -158.137 flat angles P-C4'-P energy: -107.542 tors. eta vs tors. theta energy: -216.167 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2520.937202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.937202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.462066 (E_RNA) where: Base-Base interactions energy: -1804.893 where: short stacking energy: -718.945 Base-Backbone interact. energy: -5.133 local terms energy: -712.436449 where: bonds (distance) C4'-P energy: -136.722 bonds (distance) P-C4' energy: -111.005 flat angles C4'-P-C4' energy: -158.532 flat angles P-C4'-P energy: -100.033 tors. eta vs tors. theta energy: -206.145 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2452.253397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.253397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.529834 (E_RNA) where: Base-Base interactions energy: -1768.365 where: short stacking energy: -726.624 Base-Backbone interact. energy: 2.356 local terms energy: -692.520557 where: bonds (distance) C4'-P energy: -114.668 bonds (distance) P-C4' energy: -122.249 flat angles C4'-P-C4' energy: -154.180 flat angles P-C4'-P energy: -90.746 tors. eta vs tors. theta energy: -210.678 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2409.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.765685 (E_RNA) where: Base-Base interactions energy: -1745.422 where: short stacking energy: -734.697 Base-Backbone interact. energy: -0.581 local terms energy: -664.762265 where: bonds (distance) C4'-P energy: -113.562 bonds (distance) P-C4' energy: -113.558 flat angles C4'-P-C4' energy: -138.838 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -209.591 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2355.198589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.198589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.257217 (E_RNA) where: Base-Base interactions energy: -1720.719 where: short stacking energy: -699.470 Base-Backbone interact. energy: -0.271 local terms energy: -640.267332 where: bonds (distance) C4'-P energy: -104.074 bonds (distance) P-C4' energy: -124.957 flat angles C4'-P-C4' energy: -127.383 flat angles P-C4'-P energy: -84.839 tors. eta vs tors. theta energy: -199.014 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2299.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.656227 (E_RNA) where: Base-Base interactions energy: -1626.390 where: short stacking energy: -676.503 Base-Backbone interact. energy: -2.366 local terms energy: -672.900022 where: bonds (distance) C4'-P energy: -123.654 bonds (distance) P-C4' energy: -123.579 flat angles C4'-P-C4' energy: -138.092 flat angles P-C4'-P energy: -85.006 tors. eta vs tors. theta energy: -202.569 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: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2275.292649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.292649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.840744 (E_RNA) where: Base-Base interactions energy: -1676.361 where: short stacking energy: -696.320 Base-Backbone interact. energy: -3.829 local terms energy: -600.650567 where: bonds (distance) C4'-P energy: -100.685 bonds (distance) P-C4' energy: -103.998 flat angles C4'-P-C4' energy: -132.438 flat angles P-C4'-P energy: -73.127 tors. eta vs tors. theta energy: -190.402 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2180.615466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.615466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.022982 (E_RNA) where: Base-Base interactions energy: -1582.579 where: short stacking energy: -622.889 Base-Backbone interact. energy: -0.350 local terms energy: -603.094111 where: bonds (distance) C4'-P energy: -106.874 bonds (distance) P-C4' energy: -101.335 flat angles C4'-P-C4' energy: -128.907 flat angles P-C4'-P energy: -73.913 tors. eta vs tors. theta energy: -192.064 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2149.317311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.317311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.569053 (E_RNA) where: Base-Base interactions energy: -1546.408 where: short stacking energy: -642.914 Base-Backbone interact. energy: -2.756 local terms energy: -607.404416 where: bonds (distance) C4'-P energy: -110.213 bonds (distance) P-C4' energy: -89.213 flat angles C4'-P-C4' energy: -137.829 flat angles P-C4'-P energy: -83.074 tors. eta vs tors. theta energy: -187.076 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -2027.195640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.195640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.521355 (E_RNA) where: Base-Base interactions energy: -1471.276 where: short stacking energy: -609.648 Base-Backbone interact. energy: 0.752 local terms energy: -562.997444 where: bonds (distance) C4'-P energy: -94.931 bonds (distance) P-C4' energy: -96.594 flat angles C4'-P-C4' energy: -116.815 flat angles P-C4'-P energy: -73.155 tors. eta vs tors. theta energy: -181.504 Dist. restrs. and SS energy: 6.326 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2602.875551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.875551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.559009 (E_RNA) where: Base-Base interactions energy: -1844.304 where: short stacking energy: -757.877 Base-Backbone interact. energy: -3.627 local terms energy: -757.627777 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -127.960 flat angles C4'-P-C4' energy: -159.013 flat angles P-C4'-P energy: -114.603 tors. eta vs tors. theta energy: -223.569 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2517.004859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.004859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.145153 (E_RNA) where: Base-Base interactions energy: -1800.516 where: short stacking energy: -736.555 Base-Backbone interact. energy: -1.312 local terms energy: -717.317279 where: bonds (distance) C4'-P energy: -130.005 bonds (distance) P-C4' energy: -134.530 flat angles C4'-P-C4' energy: -154.110 flat angles P-C4'-P energy: -90.135 tors. eta vs tors. theta energy: -208.536 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: 419 Temperature: 1.000000 Total energy: -2433.683947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.683947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.883376 (E_RNA) where: Base-Base interactions energy: -1745.574 where: short stacking energy: -692.130 Base-Backbone interact. energy: 0.300 local terms energy: -693.608815 where: bonds (distance) C4'-P energy: -121.926 bonds (distance) P-C4' energy: -113.913 flat angles C4'-P-C4' energy: -158.670 flat angles P-C4'-P energy: -96.185 tors. eta vs tors. theta energy: -202.915 Dist. restrs. and SS energy: 5.199 (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: 419 Temperature: 1.050000 Total energy: -2425.861934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.861934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.581707 (E_RNA) where: Base-Base interactions energy: -1745.209 where: short stacking energy: -729.103 Base-Backbone interact. energy: -2.037 local terms energy: -681.335754 where: bonds (distance) C4'-P energy: -125.075 bonds (distance) P-C4' energy: -116.012 flat angles C4'-P-C4' energy: -141.424 flat angles P-C4'-P energy: -90.372 tors. eta vs tors. theta energy: -208.453 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2361.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.646758 (E_RNA) where: Base-Base interactions energy: -1705.011 where: short stacking energy: -713.586 Base-Backbone interact. energy: 0.710 local terms energy: -660.346133 where: bonds (distance) C4'-P energy: -102.719 bonds (distance) P-C4' energy: -120.696 flat angles C4'-P-C4' energy: -132.067 flat angles P-C4'-P energy: -102.731 tors. eta vs tors. theta energy: -202.133 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2317.975922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.975922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.968659 (E_RNA) where: Base-Base interactions energy: -1687.866 where: short stacking energy: -672.198 Base-Backbone interact. energy: 2.583 local terms energy: -637.685965 where: bonds (distance) C4'-P energy: -101.813 bonds (distance) P-C4' energy: -112.351 flat angles C4'-P-C4' energy: -137.992 flat angles P-C4'-P energy: -82.187 tors. eta vs tors. theta energy: -203.342 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2250.646725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.646725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.135633 (E_RNA) where: Base-Base interactions energy: -1626.291 where: short stacking energy: -666.528 Base-Backbone interact. energy: -3.918 local terms energy: -625.925915 where: bonds (distance) C4'-P energy: -109.858 bonds (distance) P-C4' energy: -118.384 flat angles C4'-P-C4' energy: -116.064 flat angles P-C4'-P energy: -87.609 tors. eta vs tors. theta energy: -194.011 Dist. restrs. and SS energy: 5.489 (S_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: 419 Temperature: 1.250000 Total energy: -2173.834899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.834899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.127902 (E_RNA) where: Base-Base interactions energy: -1575.550 where: short stacking energy: -632.184 Base-Backbone interact. energy: -0.826 local terms energy: -601.752483 where: bonds (distance) C4'-P energy: -107.543 bonds (distance) P-C4' energy: -94.353 flat angles C4'-P-C4' energy: -134.968 flat angles P-C4'-P energy: -78.012 tors. eta vs tors. theta energy: -186.877 Dist. restrs. and SS energy: 4.293 (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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2111.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.749876 (E_RNA) where: Base-Base interactions energy: -1538.443 where: short stacking energy: -630.643 Base-Backbone interact. energy: 2.308 local terms energy: -589.614371 where: bonds (distance) C4'-P energy: -100.512 bonds (distance) P-C4' energy: -115.950 flat angles C4'-P-C4' energy: -130.504 flat angles P-C4'-P energy: -75.909 tors. eta vs tors. theta energy: -166.739 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -2030.629912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.629912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.940066 (E_RNA) where: Base-Base interactions energy: -1481.767 where: short stacking energy: -597.506 Base-Backbone interact. energy: -4.527 local terms energy: -549.645913 where: bonds (distance) C4'-P energy: -95.121 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -124.700 flat angles P-C4'-P energy: -67.235 tors. eta vs tors. theta energy: -171.350 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2543.169984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.071733 (E_RNA) where: Base-Base interactions energy: -1832.542 where: short stacking energy: -760.929 Base-Backbone interact. energy: -1.636 local terms energy: -710.893841 where: bonds (distance) C4'-P energy: -113.659 bonds (distance) P-C4' energy: -138.839 flat angles C4'-P-C4' energy: -150.951 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -217.339 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2519.702532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.702532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.107853 (E_RNA) where: Base-Base interactions energy: -1813.408 where: short stacking energy: -735.671 Base-Backbone interact. energy: -0.720 local terms energy: -708.979779 where: bonds (distance) C4'-P energy: -115.588 bonds (distance) P-C4' energy: -129.864 flat angles C4'-P-C4' energy: -148.590 flat angles P-C4'-P energy: -99.623 tors. eta vs tors. theta energy: -215.315 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2444.766919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.766919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.610442 (E_RNA) where: Base-Base interactions energy: -1757.225 where: short stacking energy: -724.214 Base-Backbone interact. energy: -2.246 local terms energy: -689.139238 where: bonds (distance) C4'-P energy: -116.948 bonds (distance) P-C4' energy: -118.568 flat angles C4'-P-C4' energy: -149.870 flat angles P-C4'-P energy: -105.534 tors. eta vs tors. theta energy: -198.219 Dist. restrs. and SS energy: 3.844 (S_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: 420 Temperature: 1.050000 Total energy: -2435.849237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.849237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.460166 (E_RNA) where: Base-Base interactions energy: -1764.824 where: short stacking energy: -731.023 Base-Backbone interact. energy: 0.223 local terms energy: -674.858937 where: bonds (distance) C4'-P energy: -122.244 bonds (distance) P-C4' energy: -115.084 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -99.146 tors. eta vs tors. theta energy: -203.276 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2380.160214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.160214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.018562 (E_RNA) where: Base-Base interactions energy: -1694.925 where: short stacking energy: -699.786 Base-Backbone interact. energy: -1.392 local terms energy: -687.701772 where: bonds (distance) C4'-P energy: -115.304 bonds (distance) P-C4' energy: -117.037 flat angles C4'-P-C4' energy: -145.633 flat angles P-C4'-P energy: -93.579 tors. eta vs tors. theta energy: -216.148 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2313.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.131459 (E_RNA) where: Base-Base interactions energy: -1695.960 where: short stacking energy: -688.387 Base-Backbone interact. energy: 0.681 local terms energy: -622.852276 where: bonds (distance) C4'-P energy: -97.466 bonds (distance) P-C4' energy: -100.362 flat angles C4'-P-C4' energy: -125.879 flat angles P-C4'-P energy: -88.664 tors. eta vs tors. theta energy: -210.481 Dist. restrs. and SS energy: 4.763 (S_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: 420 Temperature: 1.200000 Total energy: -2265.063196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.063196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.211457 (E_RNA) where: Base-Base interactions energy: -1642.266 where: short stacking energy: -673.490 Base-Backbone interact. energy: 2.019 local terms energy: -627.964033 where: bonds (distance) C4'-P energy: -114.501 bonds (distance) P-C4' energy: -105.437 flat angles C4'-P-C4' energy: -119.469 flat angles P-C4'-P energy: -88.527 tors. eta vs tors. theta energy: -200.029 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2187.782984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.782984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.224867 (E_RNA) where: Base-Base interactions energy: -1569.795 where: short stacking energy: -657.114 Base-Backbone interact. energy: 2.580 local terms energy: -625.009464 where: bonds (distance) C4'-P energy: -105.376 bonds (distance) P-C4' energy: -104.436 flat angles C4'-P-C4' energy: -142.781 flat angles P-C4'-P energy: -74.518 tors. eta vs tors. theta energy: -197.898 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2168.843279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.843279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.744270 (E_RNA) where: Base-Base interactions energy: -1565.244 where: short stacking energy: -643.181 Base-Backbone interact. energy: -1.142 local terms energy: -612.358385 where: bonds (distance) C4'-P energy: -106.224 bonds (distance) P-C4' energy: -104.962 flat angles C4'-P-C4' energy: -125.765 flat angles P-C4'-P energy: -91.899 tors. eta vs tors. theta energy: -183.509 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -2018.765893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.765893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.838821 (E_RNA) where: Base-Base interactions energy: -1479.141 where: short stacking energy: -591.537 Base-Backbone interact. energy: -0.605 local terms energy: -548.092812 where: bonds (distance) C4'-P energy: -89.380 bonds (distance) P-C4' energy: -98.270 flat angles C4'-P-C4' energy: -121.219 flat angles P-C4'-P energy: -78.348 tors. eta vs tors. theta energy: -160.875 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2583.574235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.574235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.827993 (E_RNA) where: Base-Base interactions energy: -1819.655 where: short stacking energy: -743.053 Base-Backbone interact. energy: -2.296 local terms energy: -763.877284 where: bonds (distance) C4'-P energy: -135.400 bonds (distance) P-C4' energy: -142.998 flat angles C4'-P-C4' energy: -158.503 flat angles P-C4'-P energy: -107.343 tors. eta vs tors. theta energy: -219.633 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: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2530.539001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.539001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.644369 (E_RNA) where: Base-Base interactions energy: -1810.947 where: short stacking energy: -753.252 Base-Backbone interact. energy: -4.297 local terms energy: -720.400461 where: bonds (distance) C4'-P energy: -125.384 bonds (distance) P-C4' energy: -116.847 flat angles C4'-P-C4' energy: -155.176 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -219.523 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2455.568279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.568279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.675152 (E_RNA) where: Base-Base interactions energy: -1777.915 where: short stacking energy: -717.834 Base-Backbone interact. energy: -2.305 local terms energy: -678.455833 where: bonds (distance) C4'-P energy: -127.946 bonds (distance) P-C4' energy: -110.291 flat angles C4'-P-C4' energy: -146.617 flat angles P-C4'-P energy: -97.539 tors. eta vs tors. theta energy: -196.063 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2441.476573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.476573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.927848 (E_RNA) where: Base-Base interactions energy: -1740.986 where: short stacking energy: -709.929 Base-Backbone interact. energy: -1.793 local terms energy: -701.148529 where: bonds (distance) C4'-P energy: -118.822 bonds (distance) P-C4' energy: -125.177 flat angles C4'-P-C4' energy: -143.152 flat angles P-C4'-P energy: -102.134 tors. eta vs tors. theta energy: -211.864 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2350.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.580366 (E_RNA) where: Base-Base interactions energy: -1674.819 where: short stacking energy: -679.463 Base-Backbone interact. energy: 2.194 local terms energy: -681.955526 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -111.562 flat angles C4'-P-C4' energy: -151.606 flat angles P-C4'-P energy: -90.201 tors. eta vs tors. theta energy: -204.620 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2321.686267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.686267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.286922 (E_RNA) where: Base-Base interactions energy: -1702.460 where: short stacking energy: -711.415 Base-Backbone interact. energy: -2.770 local terms energy: -624.057031 where: bonds (distance) C4'-P energy: -94.123 bonds (distance) P-C4' energy: -113.203 flat angles C4'-P-C4' energy: -131.631 flat angles P-C4'-P energy: -83.920 tors. eta vs tors. theta energy: -201.181 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2248.426293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.426293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.879010 (E_RNA) where: Base-Base interactions energy: -1612.730 where: short stacking energy: -658.448 Base-Backbone interact. energy: -0.743 local terms energy: -639.405707 where: bonds (distance) C4'-P energy: -94.113 bonds (distance) P-C4' energy: -129.257 flat angles C4'-P-C4' energy: -138.072 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -193.801 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2186.049290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.049290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.296864 (E_RNA) where: Base-Base interactions energy: -1569.819 where: short stacking energy: -632.822 Base-Backbone interact. energy: -2.579 local terms energy: -617.898994 where: bonds (distance) C4'-P energy: -98.466 bonds (distance) P-C4' energy: -111.662 flat angles C4'-P-C4' energy: -130.855 flat angles P-C4'-P energy: -76.128 tors. eta vs tors. theta energy: -200.787 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2101.695773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.695773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.965285 (E_RNA) where: Base-Base interactions energy: -1528.886 where: short stacking energy: -611.727 Base-Backbone interact. energy: 9.231 local terms energy: -591.310696 where: bonds (distance) C4'-P energy: -101.575 bonds (distance) P-C4' energy: -102.942 flat angles C4'-P-C4' energy: -135.388 flat angles P-C4'-P energy: -85.491 tors. eta vs tors. theta energy: -165.915 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -2027.355296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.355296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.171713 (E_RNA) where: Base-Base interactions energy: -1486.567 where: short stacking energy: -611.645 Base-Backbone interact. energy: -2.725 local terms energy: -542.880427 where: bonds (distance) C4'-P energy: -87.477 bonds (distance) P-C4' energy: -82.212 flat angles C4'-P-C4' energy: -109.101 flat angles P-C4'-P energy: -86.531 tors. eta vs tors. theta energy: -177.559 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2561.554493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.554493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.400741 (E_RNA) where: Base-Base interactions energy: -1819.811 where: short stacking energy: -752.877 Base-Backbone interact. energy: -2.754 local terms energy: -742.836161 where: bonds (distance) C4'-P energy: -111.156 bonds (distance) P-C4' energy: -137.765 flat angles C4'-P-C4' energy: -159.662 flat angles P-C4'-P energy: -115.896 tors. eta vs tors. theta energy: -218.357 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2523.351975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.351975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.147811 (E_RNA) where: Base-Base interactions energy: -1815.507 where: short stacking energy: -746.512 Base-Backbone interact. energy: -2.447 local terms energy: -709.193820 where: bonds (distance) C4'-P energy: -120.285 bonds (distance) P-C4' energy: -127.590 flat angles C4'-P-C4' energy: -146.991 flat angles P-C4'-P energy: -97.767 tors. eta vs tors. theta energy: -216.561 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2437.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.662084 (E_RNA) where: Base-Base interactions energy: -1758.854 where: short stacking energy: -705.036 Base-Backbone interact. energy: 2.768 local terms energy: -685.576275 where: bonds (distance) C4'-P energy: -122.662 bonds (distance) P-C4' energy: -122.130 flat angles C4'-P-C4' energy: -143.181 flat angles P-C4'-P energy: -93.251 tors. eta vs tors. theta energy: -204.353 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2429.050552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.050552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.842598 (E_RNA) where: Base-Base interactions energy: -1712.394 where: short stacking energy: -725.804 Base-Backbone interact. energy: -4.684 local terms energy: -716.764291 where: bonds (distance) C4'-P energy: -124.196 bonds (distance) P-C4' energy: -128.382 flat angles C4'-P-C4' energy: -152.899 flat angles P-C4'-P energy: -95.603 tors. eta vs tors. theta energy: -215.684 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2350.208334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.208334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.788308 (E_RNA) where: Base-Base interactions energy: -1717.611 where: short stacking energy: -697.905 Base-Backbone interact. energy: -5.687 local terms energy: -631.489635 where: bonds (distance) C4'-P energy: -91.894 bonds (distance) P-C4' energy: -112.107 flat angles C4'-P-C4' energy: -139.151 flat angles P-C4'-P energy: -83.942 tors. eta vs tors. theta energy: -204.395 Dist. restrs. and SS energy: 4.580 (S_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: 422 Temperature: 1.150000 Total energy: -2316.072413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.072413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.585421 (E_RNA) where: Base-Base interactions energy: -1664.051 where: short stacking energy: -690.230 Base-Backbone interact. energy: -2.321 local terms energy: -655.213182 where: bonds (distance) C4'-P energy: -104.578 bonds (distance) P-C4' energy: -114.044 flat angles C4'-P-C4' energy: -137.825 flat angles P-C4'-P energy: -96.273 tors. eta vs tors. theta energy: -202.493 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2212.045283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.045283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.801187 (E_RNA) where: Base-Base interactions energy: -1581.476 where: short stacking energy: -639.648 Base-Backbone interact. energy: -4.891 local terms energy: -630.434949 where: bonds (distance) C4'-P energy: -112.584 bonds (distance) P-C4' energy: -108.225 flat angles C4'-P-C4' energy: -128.144 flat angles P-C4'-P energy: -83.729 tors. eta vs tors. theta energy: -197.753 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2182.331166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.331166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.469764 (E_RNA) where: Base-Base interactions energy: -1565.603 where: short stacking energy: -652.851 Base-Backbone interact. energy: -0.400 local terms energy: -619.466881 where: bonds (distance) C4'-P energy: -102.656 bonds (distance) P-C4' energy: -100.662 flat angles C4'-P-C4' energy: -139.816 flat angles P-C4'-P energy: -84.604 tors. eta vs tors. theta energy: -191.729 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2072.079646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.079646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.982695 (E_RNA) where: Base-Base interactions energy: -1495.134 where: short stacking energy: -600.415 Base-Backbone interact. energy: -2.256 local terms energy: -580.591921 where: bonds (distance) C4'-P energy: -94.387 bonds (distance) P-C4' energy: -97.744 flat angles C4'-P-C4' energy: -131.787 flat angles P-C4'-P energy: -74.691 tors. eta vs tors. theta energy: -181.982 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -2021.100948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.142687 (E_RNA) where: Base-Base interactions energy: -1467.657 where: short stacking energy: -596.343 Base-Backbone interact. energy: -1.288 local terms energy: -560.197509 where: bonds (distance) C4'-P energy: -95.716 bonds (distance) P-C4' energy: -93.954 flat angles C4'-P-C4' energy: -126.481 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -180.865 Dist. restrs. and SS energy: 8.042 (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: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2575.142494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.142494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.468324 (E_RNA) where: Base-Base interactions energy: -1859.311 where: short stacking energy: -758.139 Base-Backbone interact. energy: -0.754 local terms energy: -716.404187 where: bonds (distance) C4'-P energy: -127.243 bonds (distance) P-C4' energy: -120.003 flat angles C4'-P-C4' energy: -148.771 flat angles P-C4'-P energy: -101.033 tors. eta vs tors. theta energy: -219.354 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: 423 Temperature: 0.950000 Total energy: -2493.990806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.990806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.633489 (E_RNA) where: Base-Base interactions energy: -1790.546 where: short stacking energy: -719.766 Base-Backbone interact. energy: 0.509 local terms energy: -706.596783 where: bonds (distance) C4'-P energy: -120.062 bonds (distance) P-C4' energy: -128.036 flat angles C4'-P-C4' energy: -151.710 flat angles P-C4'-P energy: -103.430 tors. eta vs tors. theta energy: -203.359 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: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2454.719571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.719571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.612824 (E_RNA) where: Base-Base interactions energy: -1752.566 where: short stacking energy: -712.995 Base-Backbone interact. energy: -3.470 local terms energy: -703.576676 where: bonds (distance) C4'-P energy: -127.977 bonds (distance) P-C4' energy: -110.075 flat angles C4'-P-C4' energy: -146.205 flat angles P-C4'-P energy: -106.327 tors. eta vs tors. theta energy: -212.993 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2443.393154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.393154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.478813 (E_RNA) where: Base-Base interactions energy: -1739.507 where: short stacking energy: -729.775 Base-Backbone interact. energy: -2.827 local terms energy: -705.144583 where: bonds (distance) C4'-P energy: -122.807 bonds (distance) P-C4' energy: -134.040 flat angles C4'-P-C4' energy: -146.507 flat angles P-C4'-P energy: -87.972 tors. eta vs tors. theta energy: -213.818 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2374.287073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.287073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.565261 (E_RNA) where: Base-Base interactions energy: -1696.193 where: short stacking energy: -690.348 Base-Backbone interact. energy: -4.516 local terms energy: -677.856322 where: bonds (distance) C4'-P energy: -116.037 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -147.861 flat angles P-C4'-P energy: -93.405 tors. eta vs tors. theta energy: -208.837 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2335.265563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.265563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.811338 (E_RNA) where: Base-Base interactions energy: -1667.672 where: short stacking energy: -700.457 Base-Backbone interact. energy: -2.086 local terms energy: -670.053304 where: bonds (distance) C4'-P energy: -108.858 bonds (distance) P-C4' energy: -114.520 flat angles C4'-P-C4' energy: -149.113 flat angles P-C4'-P energy: -100.232 tors. eta vs tors. theta energy: -197.330 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2247.251818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.251818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.176544 (E_RNA) where: Base-Base interactions energy: -1657.608 where: short stacking energy: -674.797 Base-Backbone interact. energy: -0.543 local terms energy: -594.025497 where: bonds (distance) C4'-P energy: -96.531 bonds (distance) P-C4' energy: -104.621 flat angles C4'-P-C4' energy: -118.409 flat angles P-C4'-P energy: -77.676 tors. eta vs tors. theta energy: -196.788 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2200.161775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.161775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.033394 (E_RNA) where: Base-Base interactions energy: -1590.972 where: short stacking energy: -654.235 Base-Backbone interact. energy: 1.360 local terms energy: -612.421411 where: bonds (distance) C4'-P energy: -100.602 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -126.876 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -198.031 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2084.162241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.162241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.935200 (E_RNA) where: Base-Base interactions energy: -1501.045 where: short stacking energy: -643.384 Base-Backbone interact. energy: 1.814 local terms energy: -589.704441 where: bonds (distance) C4'-P energy: -99.571 bonds (distance) P-C4' energy: -100.489 flat angles C4'-P-C4' energy: -120.530 flat angles P-C4'-P energy: -87.555 tors. eta vs tors. theta energy: -181.559 Dist. restrs. and SS energy: 4.773 (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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1988.879904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.848372 (E_RNA) where: Base-Base interactions energy: -1467.692 where: short stacking energy: -586.638 Base-Backbone interact. energy: -2.930 local terms energy: -529.226634 where: bonds (distance) C4'-P energy: -87.740 bonds (distance) P-C4' energy: -91.715 flat angles C4'-P-C4' energy: -119.956 flat angles P-C4'-P energy: -63.585 tors. eta vs tors. theta energy: -166.230 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2560.647245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.647245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.021586 (E_RNA) where: Base-Base interactions energy: -1819.135 where: short stacking energy: -739.966 Base-Backbone interact. energy: -3.278 local terms energy: -741.608751 where: bonds (distance) C4'-P energy: -131.112 bonds (distance) P-C4' energy: -129.095 flat angles C4'-P-C4' energy: -153.719 flat angles P-C4'-P energy: -104.731 tors. eta vs tors. theta energy: -222.952 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: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2492.486869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.486869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.518705 (E_RNA) where: Base-Base interactions energy: -1782.506 where: short stacking energy: -769.086 Base-Backbone interact. energy: -0.337 local terms energy: -713.675197 where: bonds (distance) C4'-P energy: -121.447 bonds (distance) P-C4' energy: -121.843 flat angles C4'-P-C4' energy: -153.918 flat angles P-C4'-P energy: -103.574 tors. eta vs tors. theta energy: -212.892 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2452.020572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.020572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.321538 (E_RNA) where: Base-Base interactions energy: -1758.863 where: short stacking energy: -737.063 Base-Backbone interact. energy: -2.608 local terms energy: -693.851316 where: bonds (distance) C4'-P energy: -113.499 bonds (distance) P-C4' energy: -110.326 flat angles C4'-P-C4' energy: -156.194 flat angles P-C4'-P energy: -94.819 tors. eta vs tors. theta energy: -219.014 Dist. restrs. and SS energy: 3.301 (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: 424 Temperature: 1.050000 Total energy: -2391.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.765504 (E_RNA) where: Base-Base interactions energy: -1719.283 where: short stacking energy: -705.405 Base-Backbone interact. energy: -2.677 local terms energy: -673.804876 where: bonds (distance) C4'-P energy: -108.042 bonds (distance) P-C4' energy: -118.698 flat angles C4'-P-C4' energy: -149.521 flat angles P-C4'-P energy: -89.965 tors. eta vs tors. theta energy: -207.578 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2396.452272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.452272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.196658 (E_RNA) where: Base-Base interactions energy: -1718.148 where: short stacking energy: -690.245 Base-Backbone interact. energy: -0.462 local terms energy: -682.586606 where: bonds (distance) C4'-P energy: -109.389 bonds (distance) P-C4' energy: -120.797 flat angles C4'-P-C4' energy: -146.900 flat angles P-C4'-P energy: -95.597 tors. eta vs tors. theta energy: -209.904 Dist. restrs. and SS energy: 4.744 (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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2309.477813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.052825 (E_RNA) where: Base-Base interactions energy: -1643.766 where: short stacking energy: -666.692 Base-Backbone interact. energy: -1.424 local terms energy: -668.862318 where: bonds (distance) C4'-P energy: -116.419 bonds (distance) P-C4' energy: -114.804 flat angles C4'-P-C4' energy: -140.427 flat angles P-C4'-P energy: -86.588 tors. eta vs tors. theta energy: -210.625 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2237.898268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.898268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.800400 (E_RNA) where: Base-Base interactions energy: -1623.555 where: short stacking energy: -670.258 Base-Backbone interact. energy: -1.450 local terms energy: -617.795498 where: bonds (distance) C4'-P energy: -121.461 bonds (distance) P-C4' energy: -98.574 flat angles C4'-P-C4' energy: -119.269 flat angles P-C4'-P energy: -89.666 tors. eta vs tors. theta energy: -188.825 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2183.467418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.467418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.669447 (E_RNA) where: Base-Base interactions energy: -1582.985 where: short stacking energy: -670.334 Base-Backbone interact. energy: -0.028 local terms energy: -607.657161 where: bonds (distance) C4'-P energy: -91.108 bonds (distance) P-C4' energy: -106.073 flat angles C4'-P-C4' energy: -131.295 flat angles P-C4'-P energy: -77.345 tors. eta vs tors. theta energy: -201.836 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2088.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.895969 (E_RNA) where: Base-Base interactions energy: -1523.611 where: short stacking energy: -622.472 Base-Backbone interact. energy: -1.454 local terms energy: -569.830512 where: bonds (distance) C4'-P energy: -96.112 bonds (distance) P-C4' energy: -98.474 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -75.559 tors. eta vs tors. theta energy: -171.820 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -2042.849534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.849534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.380397 (E_RNA) where: Base-Base interactions energy: -1483.887 where: short stacking energy: -599.809 Base-Backbone interact. energy: -4.656 local terms energy: -565.837390 where: bonds (distance) C4'-P energy: -95.132 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -117.742 flat angles P-C4'-P energy: -77.035 tors. eta vs tors. theta energy: -180.332 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2589.517462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.517462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.747536 (E_RNA) where: Base-Base interactions energy: -1857.880 where: short stacking energy: -765.406 Base-Backbone interact. energy: -3.544 local terms energy: -731.323245 where: bonds (distance) C4'-P energy: -129.941 bonds (distance) P-C4' energy: -113.191 flat angles C4'-P-C4' energy: -158.022 flat angles P-C4'-P energy: -102.296 tors. eta vs tors. theta energy: -227.873 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2524.498294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.498294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.946416 (E_RNA) where: Base-Base interactions energy: -1822.729 where: short stacking energy: -753.499 Base-Backbone interact. energy: -2.399 local terms energy: -701.818377 where: bonds (distance) C4'-P energy: -119.627 bonds (distance) P-C4' energy: -128.202 flat angles C4'-P-C4' energy: -145.842 flat angles P-C4'-P energy: -100.898 tors. eta vs tors. theta energy: -207.250 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. 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: -2460.812589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.812589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.313567 (E_RNA) where: Base-Base interactions energy: -1780.002 where: short stacking energy: -722.238 Base-Backbone interact. energy: -0.964 local terms energy: -683.347481 where: bonds (distance) C4'-P energy: -120.075 bonds (distance) P-C4' energy: -110.995 flat angles C4'-P-C4' energy: -148.069 flat angles P-C4'-P energy: -86.550 tors. eta vs tors. theta energy: -217.658 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2436.330915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.330915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.205752 (E_RNA) where: Base-Base interactions energy: -1741.343 where: short stacking energy: -716.192 Base-Backbone interact. energy: 0.839 local terms energy: -699.702213 where: bonds (distance) C4'-P energy: -130.706 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -147.504 flat angles P-C4'-P energy: -90.876 tors. eta vs tors. theta energy: -212.338 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2372.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.240380 (E_RNA) where: Base-Base interactions energy: -1717.966 where: short stacking energy: -674.670 Base-Backbone interact. energy: -2.807 local terms energy: -655.467566 where: bonds (distance) C4'-P energy: -107.021 bonds (distance) P-C4' energy: -131.038 flat angles C4'-P-C4' energy: -117.667 flat angles P-C4'-P energy: -97.523 tors. eta vs tors. theta energy: -202.220 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2299.951477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.951477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.198168 (E_RNA) where: Base-Base interactions energy: -1659.273 where: short stacking energy: -704.617 Base-Backbone interact. energy: 1.947 local terms energy: -646.871752 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -116.295 flat angles C4'-P-C4' energy: -133.700 flat angles P-C4'-P energy: -97.617 tors. eta vs tors. theta energy: -205.220 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2244.138393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.138393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.255290 (E_RNA) where: Base-Base interactions energy: -1645.559 where: short stacking energy: -692.165 Base-Backbone interact. energy: -4.612 local terms energy: -600.083888 where: bonds (distance) C4'-P energy: -107.789 bonds (distance) P-C4' energy: -115.057 flat angles C4'-P-C4' energy: -123.711 flat angles P-C4'-P energy: -66.352 tors. eta vs tors. theta energy: -187.175 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2209.256924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.256924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.273695 (E_RNA) where: Base-Base interactions energy: -1605.561 where: short stacking energy: -658.434 Base-Backbone interact. energy: -1.221 local terms energy: -605.491940 where: bonds (distance) C4'-P energy: -106.338 bonds (distance) P-C4' energy: -94.603 flat angles C4'-P-C4' energy: -133.633 flat angles P-C4'-P energy: -70.414 tors. eta vs tors. theta energy: -200.504 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2097.575858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.575858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.046925 (E_RNA) where: Base-Base interactions energy: -1522.718 where: short stacking energy: -606.835 Base-Backbone interact. energy: -0.295 local terms energy: -580.033521 where: bonds (distance) C4'-P energy: -108.729 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -133.136 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -170.179 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -2037.377781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.377781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.607340 (E_RNA) where: Base-Base interactions energy: -1465.215 where: short stacking energy: -582.596 Base-Backbone interact. energy: -2.524 local terms energy: -575.867874 where: bonds (distance) C4'-P energy: -91.827 bonds (distance) P-C4' energy: -119.396 flat angles C4'-P-C4' energy: -118.729 flat angles P-C4'-P energy: -81.651 tors. eta vs tors. theta energy: -164.265 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2586.011045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.011045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.994945 (E_RNA) where: Base-Base interactions energy: -1823.372 where: short stacking energy: -752.608 Base-Backbone interact. energy: -1.690 local terms energy: -763.932808 where: bonds (distance) C4'-P energy: -136.010 bonds (distance) P-C4' energy: -150.433 flat angles C4'-P-C4' energy: -153.637 flat angles P-C4'-P energy: -97.024 tors. eta vs tors. theta energy: -226.829 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2481.448450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.448450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.827186 (E_RNA) where: Base-Base interactions energy: -1763.766 where: short stacking energy: -732.869 Base-Backbone interact. energy: -2.062 local terms energy: -717.998558 where: bonds (distance) C4'-P energy: -128.430 bonds (distance) P-C4' energy: -129.910 flat angles C4'-P-C4' energy: -146.942 flat angles P-C4'-P energy: -99.120 tors. eta vs tors. theta energy: -213.597 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2476.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.728138 (E_RNA) where: Base-Base interactions energy: -1799.726 where: short stacking energy: -707.969 Base-Backbone interact. energy: 1.134 local terms energy: -682.136382 where: bonds (distance) C4'-P energy: -127.508 bonds (distance) P-C4' energy: -110.798 flat angles C4'-P-C4' energy: -134.757 flat angles P-C4'-P energy: -99.409 tors. eta vs tors. theta energy: -209.665 Dist. restrs. and SS energy: 3.897 (S_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: 426 Temperature: 1.050000 Total energy: -2419.981669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.981669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.307431 (E_RNA) where: Base-Base interactions energy: -1747.153 where: short stacking energy: -703.941 Base-Backbone interact. energy: -3.091 local terms energy: -672.064109 where: bonds (distance) C4'-P energy: -121.750 bonds (distance) P-C4' energy: -118.504 flat angles C4'-P-C4' energy: -133.051 flat angles P-C4'-P energy: -90.660 tors. eta vs tors. theta energy: -208.099 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2391.130534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.130534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.985813 (E_RNA) where: Base-Base interactions energy: -1719.275 where: short stacking energy: -692.120 Base-Backbone interact. energy: -1.176 local terms energy: -677.535056 where: bonds (distance) C4'-P energy: -116.993 bonds (distance) P-C4' energy: -127.974 flat angles C4'-P-C4' energy: -132.436 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -209.483 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2328.064292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.064292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.075828 (E_RNA) where: Base-Base interactions energy: -1673.385 where: short stacking energy: -688.303 Base-Backbone interact. energy: -1.913 local terms energy: -657.778609 where: bonds (distance) C4'-P energy: -102.633 bonds (distance) P-C4' energy: -123.693 flat angles C4'-P-C4' energy: -143.184 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -200.444 Dist. restrs. and SS energy: 5.012 (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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2218.221724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.221724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.773192 (E_RNA) where: Base-Base interactions energy: -1575.457 where: short stacking energy: -658.655 Base-Backbone interact. energy: -1.853 local terms energy: -645.463379 where: bonds (distance) C4'-P energy: -100.278 bonds (distance) P-C4' energy: -108.309 flat angles C4'-P-C4' energy: -144.928 flat angles P-C4'-P energy: -97.851 tors. eta vs tors. theta energy: -194.098 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2224.393436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.393436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.420697 (E_RNA) where: Base-Base interactions energy: -1603.310 where: short stacking energy: -659.073 Base-Backbone interact. energy: 0.398 local terms energy: -625.508613 where: bonds (distance) C4'-P energy: -116.470 bonds (distance) P-C4' energy: -108.982 flat angles C4'-P-C4' energy: -138.335 flat angles P-C4'-P energy: -81.383 tors. eta vs tors. theta energy: -180.338 Dist. restrs. and SS energy: 4.027 (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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -2094.286380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.286380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.852986 (E_RNA) where: Base-Base interactions energy: -1504.502 where: short stacking energy: -611.075 Base-Backbone interact. energy: -0.966 local terms energy: -595.384251 where: bonds (distance) C4'-P energy: -85.021 bonds (distance) P-C4' energy: -120.354 flat angles C4'-P-C4' energy: -133.780 flat angles P-C4'-P energy: -79.925 tors. eta vs tors. theta energy: -176.304 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -2031.905684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.905684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.791469 (E_RNA) where: Base-Base interactions energy: -1484.878 where: short stacking energy: -606.645 Base-Backbone interact. energy: -3.322 local terms energy: -551.591478 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -90.198 flat angles C4'-P-C4' energy: -114.286 flat angles P-C4'-P energy: -77.932 tors. eta vs tors. theta energy: -175.592 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2553.494060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.494060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.836408 (E_RNA) where: Base-Base interactions energy: -1817.588 where: short stacking energy: -753.019 Base-Backbone interact. energy: -1.733 local terms energy: -737.515679 where: bonds (distance) C4'-P energy: -131.115 bonds (distance) P-C4' energy: -128.199 flat angles C4'-P-C4' energy: -152.928 flat angles P-C4'-P energy: -102.542 tors. eta vs tors. theta energy: -222.731 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2497.797023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.797023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.020398 (E_RNA) where: Base-Base interactions energy: -1754.748 where: short stacking energy: -720.580 Base-Backbone interact. energy: 2.463 local terms energy: -747.735314 where: bonds (distance) C4'-P energy: -137.281 bonds (distance) P-C4' energy: -135.816 flat angles C4'-P-C4' energy: -148.322 flat angles P-C4'-P energy: -108.002 tors. eta vs tors. theta energy: -218.313 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2461.634292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.634292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.904954 (E_RNA) where: Base-Base interactions energy: -1760.645 where: short stacking energy: -727.233 Base-Backbone interact. energy: -3.302 local terms energy: -700.958091 where: bonds (distance) C4'-P energy: -126.457 bonds (distance) P-C4' energy: -116.263 flat angles C4'-P-C4' energy: -151.389 flat angles P-C4'-P energy: -93.006 tors. eta vs tors. theta energy: -213.843 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2400.057042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.526533 (E_RNA) where: Base-Base interactions energy: -1710.748 where: short stacking energy: -685.173 Base-Backbone interact. energy: -0.965 local terms energy: -693.813622 where: bonds (distance) C4'-P energy: -115.084 bonds (distance) P-C4' energy: -125.400 flat angles C4'-P-C4' energy: -145.793 flat angles P-C4'-P energy: -99.224 tors. eta vs tors. theta energy: -208.313 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2370.689058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.689058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.090961 (E_RNA) where: Base-Base interactions energy: -1702.801 where: short stacking energy: -690.180 Base-Backbone interact. energy: -3.633 local terms energy: -668.657260 where: bonds (distance) C4'-P energy: -120.788 bonds (distance) P-C4' energy: -101.626 flat angles C4'-P-C4' energy: -147.169 flat angles P-C4'-P energy: -91.118 tors. eta vs tors. theta energy: -207.957 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: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2302.708208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.708208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.395141 (E_RNA) where: Base-Base interactions energy: -1665.610 where: short stacking energy: -687.164 Base-Backbone interact. energy: -0.917 local terms energy: -638.868046 where: bonds (distance) C4'-P energy: -110.165 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -133.040 flat angles P-C4'-P energy: -81.599 tors. eta vs tors. theta energy: -198.526 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2202.100992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.100992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.547236 (E_RNA) where: Base-Base interactions energy: -1592.189 where: short stacking energy: -648.025 Base-Backbone interact. energy: -3.280 local terms energy: -610.078192 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -103.276 flat angles C4'-P-C4' energy: -130.735 flat angles P-C4'-P energy: -84.675 tors. eta vs tors. theta energy: -191.438 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2193.310246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.310246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.486321 (E_RNA) where: Base-Base interactions energy: -1589.728 where: short stacking energy: -664.578 Base-Backbone interact. energy: -0.831 local terms energy: -607.926618 where: bonds (distance) C4'-P energy: -109.643 bonds (distance) P-C4' energy: -102.978 flat angles C4'-P-C4' energy: -126.368 flat angles P-C4'-P energy: -80.342 tors. eta vs tors. theta energy: -188.596 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2047.710396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.710396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.623927 (E_RNA) where: Base-Base interactions energy: -1464.827 where: short stacking energy: -611.471 Base-Backbone interact. energy: -3.674 local terms energy: -588.123212 where: bonds (distance) C4'-P energy: -90.710 bonds (distance) P-C4' energy: -103.539 flat angles C4'-P-C4' energy: -131.388 flat angles P-C4'-P energy: -78.422 tors. eta vs tors. theta energy: -184.065 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2050.948511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.948511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.335431 (E_RNA) where: Base-Base interactions energy: -1505.433 where: short stacking energy: -611.271 Base-Backbone interact. energy: 1.708 local terms energy: -551.610455 where: bonds (distance) C4'-P energy: -87.302 bonds (distance) P-C4' energy: -96.037 flat angles C4'-P-C4' energy: -111.982 flat angles P-C4'-P energy: -72.603 tors. eta vs tors. theta energy: -183.687 Dist. restrs. and SS energy: 4.387 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2592.415275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.415275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.648525 (E_RNA) where: Base-Base interactions energy: -1871.046 where: short stacking energy: -768.078 Base-Backbone interact. energy: -2.533 local terms energy: -721.069953 where: bonds (distance) C4'-P energy: -123.261 bonds (distance) P-C4' energy: -129.694 flat angles C4'-P-C4' energy: -152.281 flat angles P-C4'-P energy: -94.786 tors. eta vs tors. theta energy: -221.049 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2536.192875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.192875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.814308 (E_RNA) where: Base-Base interactions energy: -1826.767 where: short stacking energy: -744.877 Base-Backbone interact. energy: -0.194 local terms energy: -711.853889 where: bonds (distance) C4'-P energy: -120.415 bonds (distance) P-C4' energy: -127.719 flat angles C4'-P-C4' energy: -139.790 flat angles P-C4'-P energy: -106.838 tors. eta vs tors. theta energy: -217.091 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2453.342109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.342109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.616476 (E_RNA) where: Base-Base interactions energy: -1768.662 where: short stacking energy: -726.209 Base-Backbone interact. energy: 0.098 local terms energy: -689.052587 where: bonds (distance) C4'-P energy: -130.477 bonds (distance) P-C4' energy: -121.734 flat angles C4'-P-C4' energy: -136.080 flat angles P-C4'-P energy: -98.681 tors. eta vs tors. theta energy: -202.081 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2410.439935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.439935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.439355 (E_RNA) where: Base-Base interactions energy: -1710.125 where: short stacking energy: -708.980 Base-Backbone interact. energy: -2.379 local terms energy: -702.934721 where: bonds (distance) C4'-P energy: -127.819 bonds (distance) P-C4' energy: -113.850 flat angles C4'-P-C4' energy: -150.320 flat angles P-C4'-P energy: -90.437 tors. eta vs tors. theta energy: -220.509 Dist. restrs. and SS energy: 4.999 (S_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: 428 Temperature: 1.100000 Total energy: -2340.876968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.876968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.295848 (E_RNA) where: Base-Base interactions energy: -1680.209 where: short stacking energy: -678.650 Base-Backbone interact. energy: -0.594 local terms energy: -664.492648 where: bonds (distance) C4'-P energy: -124.463 bonds (distance) P-C4' energy: -123.737 flat angles C4'-P-C4' energy: -129.787 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -200.851 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2326.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.912411 (E_RNA) where: Base-Base interactions energy: -1672.805 where: short stacking energy: -668.892 Base-Backbone interact. energy: -4.130 local terms energy: -652.977571 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -124.120 flat angles C4'-P-C4' energy: -135.646 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -193.618 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2239.021193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.021193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.340913 (E_RNA) where: Base-Base interactions energy: -1597.988 where: short stacking energy: -675.037 Base-Backbone interact. energy: 1.305 local terms energy: -645.658366 where: bonds (distance) C4'-P energy: -99.442 bonds (distance) P-C4' energy: -127.222 flat angles C4'-P-C4' energy: -128.330 flat angles P-C4'-P energy: -86.037 tors. eta vs tors. theta energy: -204.627 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: 428 Temperature: 1.250000 Total energy: -2190.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.401415 (E_RNA) where: Base-Base interactions energy: -1597.822 where: short stacking energy: -670.758 Base-Backbone interact. energy: -1.982 local terms energy: -595.597445 where: bonds (distance) C4'-P energy: -103.227 bonds (distance) P-C4' energy: -92.592 flat angles C4'-P-C4' energy: -129.463 flat angles P-C4'-P energy: -78.881 tors. eta vs tors. theta energy: -191.434 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2123.972075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.972075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.106190 (E_RNA) where: Base-Base interactions energy: -1508.780 where: short stacking energy: -636.309 Base-Backbone interact. energy: -4.214 local terms energy: -618.112093 where: bonds (distance) C4'-P energy: -102.728 bonds (distance) P-C4' energy: -111.608 flat angles C4'-P-C4' energy: -135.280 flat angles P-C4'-P energy: -78.927 tors. eta vs tors. theta energy: -189.569 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -2088.795587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.795587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.031773 (E_RNA) where: Base-Base interactions energy: -1523.380 where: short stacking energy: -587.162 Base-Backbone interact. energy: -1.775 local terms energy: -565.876837 where: bonds (distance) C4'-P energy: -100.263 bonds (distance) P-C4' energy: -101.119 flat angles C4'-P-C4' energy: -124.605 flat angles P-C4'-P energy: -64.757 tors. eta vs tors. theta energy: -175.133 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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2579.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.222848 (E_RNA) where: Base-Base interactions energy: -1820.098 where: short stacking energy: -740.550 Base-Backbone interact. energy: -1.821 local terms energy: -760.304298 where: bonds (distance) C4'-P energy: -139.841 bonds (distance) P-C4' energy: -125.184 flat angles C4'-P-C4' energy: -162.299 flat angles P-C4'-P energy: -110.112 tors. eta vs tors. theta energy: -222.868 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2533.031274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.031274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.169206 (E_RNA) where: Base-Base interactions energy: -1807.773 where: short stacking energy: -748.785 Base-Backbone interact. energy: -1.339 local terms energy: -728.056870 where: bonds (distance) C4'-P energy: -127.308 bonds (distance) P-C4' energy: -133.958 flat angles C4'-P-C4' energy: -145.891 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -219.933 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2443.140927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.140927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.507305 (E_RNA) where: Base-Base interactions energy: -1789.564 where: short stacking energy: -710.151 Base-Backbone interact. energy: -3.551 local terms energy: -652.391465 where: bonds (distance) C4'-P energy: -109.925 bonds (distance) P-C4' energy: -123.960 flat angles C4'-P-C4' energy: -127.736 flat angles P-C4'-P energy: -89.270 tors. eta vs tors. theta energy: -201.500 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2410.300154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.300154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.470781 (E_RNA) where: Base-Base interactions energy: -1729.992 where: short stacking energy: -711.033 Base-Backbone interact. energy: 3.062 local terms energy: -685.540404 where: bonds (distance) C4'-P energy: -110.010 bonds (distance) P-C4' energy: -116.761 flat angles C4'-P-C4' energy: -148.847 flat angles P-C4'-P energy: -108.712 tors. eta vs tors. theta energy: -201.210 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: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2363.546359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.546359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.415878 (E_RNA) where: Base-Base interactions energy: -1705.555 where: short stacking energy: -687.791 Base-Backbone interact. energy: -3.011 local terms energy: -657.849167 where: bonds (distance) C4'-P energy: -113.289 bonds (distance) P-C4' energy: -106.729 flat angles C4'-P-C4' energy: -143.730 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -198.836 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2344.695195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.695195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.128308 (E_RNA) where: Base-Base interactions energy: -1713.496 where: short stacking energy: -694.955 Base-Backbone interact. energy: -0.421 local terms energy: -636.211761 where: bonds (distance) C4'-P energy: -102.343 bonds (distance) P-C4' energy: -93.295 flat angles C4'-P-C4' energy: -131.955 flat angles P-C4'-P energy: -101.912 tors. eta vs tors. theta energy: -206.707 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2231.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.994418 (E_RNA) where: Base-Base interactions energy: -1588.767 where: short stacking energy: -669.106 Base-Backbone interact. energy: -1.247 local terms energy: -645.981297 where: bonds (distance) C4'-P energy: -106.789 bonds (distance) P-C4' energy: -123.344 flat angles C4'-P-C4' energy: -133.201 flat angles P-C4'-P energy: -85.080 tors. eta vs tors. theta energy: -197.567 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2209.603631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.603631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.674999 (E_RNA) where: Base-Base interactions energy: -1594.458 where: short stacking energy: -648.114 Base-Backbone interact. energy: -4.436 local terms energy: -617.781490 where: bonds (distance) C4'-P energy: -95.683 bonds (distance) P-C4' energy: -103.304 flat angles C4'-P-C4' energy: -137.921 flat angles P-C4'-P energy: -92.342 tors. eta vs tors. theta energy: -188.532 Dist. restrs. and SS energy: 7.071 (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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2069.815568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.815568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.705815 (E_RNA) where: Base-Base interactions energy: -1503.575 where: short stacking energy: -602.502 Base-Backbone interact. energy: -0.424 local terms energy: -575.707039 where: bonds (distance) C4'-P energy: -105.926 bonds (distance) P-C4' energy: -96.263 flat angles C4'-P-C4' energy: -126.879 flat angles P-C4'-P energy: -75.375 tors. eta vs tors. theta energy: -171.265 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -2088.591718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.591718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.518676 (E_RNA) where: Base-Base interactions energy: -1521.845 where: short stacking energy: -611.199 Base-Backbone interact. energy: 2.274 local terms energy: -574.947691 where: bonds (distance) C4'-P energy: -107.588 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -128.240 flat angles P-C4'-P energy: -76.806 tors. eta vs tors. theta energy: -183.939 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2571.395709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.104428 (E_RNA) where: Base-Base interactions energy: -1832.560 where: short stacking energy: -766.576 Base-Backbone interact. energy: -0.840 local terms energy: -741.704388 where: bonds (distance) C4'-P energy: -118.523 bonds (distance) P-C4' energy: -141.700 flat angles C4'-P-C4' energy: -152.312 flat angles P-C4'-P energy: -107.650 tors. eta vs tors. theta energy: -221.520 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2531.311691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.311691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.628963 (E_RNA) where: Base-Base interactions energy: -1804.607 where: short stacking energy: -759.002 Base-Backbone interact. energy: -2.752 local terms energy: -727.269617 where: bonds (distance) C4'-P energy: -119.027 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -164.953 flat angles P-C4'-P energy: -115.128 tors. eta vs tors. theta energy: -217.066 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2467.462023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.462023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.842324 (E_RNA) where: Base-Base interactions energy: -1775.941 where: short stacking energy: -732.003 Base-Backbone interact. energy: -3.641 local terms energy: -691.260852 where: bonds (distance) C4'-P energy: -106.033 bonds (distance) P-C4' energy: -123.800 flat angles C4'-P-C4' energy: -156.508 flat angles P-C4'-P energy: -93.072 tors. eta vs tors. theta energy: -211.849 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2423.678762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.678762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.213737 (E_RNA) where: Base-Base interactions energy: -1753.094 where: short stacking energy: -703.656 Base-Backbone interact. energy: 1.172 local terms energy: -675.291211 where: bonds (distance) C4'-P energy: -117.525 bonds (distance) P-C4' energy: -115.624 flat angles C4'-P-C4' energy: -140.987 flat angles P-C4'-P energy: -95.324 tors. eta vs tors. theta energy: -205.831 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2356.122648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.122648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.849209 (E_RNA) where: Base-Base interactions energy: -1698.145 where: short stacking energy: -695.927 Base-Backbone interact. energy: -2.379 local terms energy: -662.324347 where: bonds (distance) C4'-P energy: -121.054 bonds (distance) P-C4' energy: -119.126 flat angles C4'-P-C4' energy: -146.353 flat angles P-C4'-P energy: -80.180 tors. eta vs tors. theta energy: -195.611 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2374.175583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.175583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.813999 (E_RNA) where: Base-Base interactions energy: -1708.299 where: short stacking energy: -684.070 Base-Backbone interact. energy: 0.482 local terms energy: -668.997058 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -114.719 flat angles C4'-P-C4' energy: -138.583 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -216.174 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2211.332074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.332074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.379895 (E_RNA) where: Base-Base interactions energy: -1593.795 where: short stacking energy: -670.794 Base-Backbone interact. energy: -1.965 local terms energy: -619.619812 where: bonds (distance) C4'-P energy: -111.586 bonds (distance) P-C4' energy: -83.582 flat angles C4'-P-C4' energy: -123.346 flat angles P-C4'-P energy: -101.303 tors. eta vs tors. theta energy: -199.804 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2205.559219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.559219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.378158 (E_RNA) where: Base-Base interactions energy: -1599.919 where: short stacking energy: -652.032 Base-Backbone interact. energy: -2.085 local terms energy: -608.374537 where: bonds (distance) C4'-P energy: -92.031 bonds (distance) P-C4' energy: -104.233 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -93.636 tors. eta vs tors. theta energy: -194.250 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2085.237745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.237745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.985876 (E_RNA) where: Base-Base interactions energy: -1520.231 where: short stacking energy: -628.653 Base-Backbone interact. energy: -2.120 local terms energy: -568.634672 where: bonds (distance) C4'-P energy: -105.285 bonds (distance) P-C4' energy: -87.534 flat angles C4'-P-C4' energy: -121.273 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -168.724 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -2055.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.205978 (E_RNA) where: Base-Base interactions energy: -1454.957 where: short stacking energy: -613.341 Base-Backbone interact. energy: -0.434 local terms energy: -607.814564 where: bonds (distance) C4'-P energy: -114.597 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -126.389 flat angles P-C4'-P energy: -68.614 tors. eta vs tors. theta energy: -182.461 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2597.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.607820 (E_RNA) where: Base-Base interactions energy: -1838.953 where: short stacking energy: -763.596 Base-Backbone interact. energy: -2.306 local terms energy: -760.349299 where: bonds (distance) C4'-P energy: -126.069 bonds (distance) P-C4' energy: -131.664 flat angles C4'-P-C4' energy: -157.899 flat angles P-C4'-P energy: -115.200 tors. eta vs tors. theta energy: -229.518 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2522.003877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.003877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.886722 (E_RNA) where: Base-Base interactions energy: -1796.851 where: short stacking energy: -742.020 Base-Backbone interact. energy: -2.047 local terms energy: -728.989297 where: bonds (distance) C4'-P energy: -115.252 bonds (distance) P-C4' energy: -142.470 flat angles C4'-P-C4' energy: -148.086 flat angles P-C4'-P energy: -96.632 tors. eta vs tors. theta energy: -226.550 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2497.599465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.599465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.932732 (E_RNA) where: Base-Base interactions energy: -1760.970 where: short stacking energy: -716.225 Base-Backbone interact. energy: -2.149 local terms energy: -737.813003 where: bonds (distance) C4'-P energy: -133.017 bonds (distance) P-C4' energy: -132.920 flat angles C4'-P-C4' energy: -147.661 flat angles P-C4'-P energy: -109.373 tors. eta vs tors. theta energy: -214.842 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2409.768066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.768066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.875207 (E_RNA) where: Base-Base interactions energy: -1735.931 where: short stacking energy: -709.885 Base-Backbone interact. energy: -1.871 local terms energy: -679.073075 where: bonds (distance) C4'-P energy: -99.797 bonds (distance) P-C4' energy: -116.697 flat angles C4'-P-C4' energy: -145.845 flat angles P-C4'-P energy: -105.265 tors. eta vs tors. theta energy: -211.469 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2349.896236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.896236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.200558 (E_RNA) where: Base-Base interactions energy: -1694.903 where: short stacking energy: -684.396 Base-Backbone interact. energy: -4.326 local terms energy: -652.971149 where: bonds (distance) C4'-P energy: -98.682 bonds (distance) P-C4' energy: -139.649 flat angles C4'-P-C4' energy: -134.921 flat angles P-C4'-P energy: -85.604 tors. eta vs tors. theta energy: -194.116 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2340.448496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.448496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.596244 (E_RNA) where: Base-Base interactions energy: -1661.470 where: short stacking energy: -664.479 Base-Backbone interact. energy: -3.016 local terms energy: -679.111016 where: bonds (distance) C4'-P energy: -104.196 bonds (distance) P-C4' energy: -123.850 flat angles C4'-P-C4' energy: -152.840 flat angles P-C4'-P energy: -95.209 tors. eta vs tors. theta energy: -203.015 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2211.247694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.247694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.022293 (E_RNA) where: Base-Base interactions energy: -1576.661 where: short stacking energy: -624.771 Base-Backbone interact. energy: -1.759 local terms energy: -635.602547 where: bonds (distance) C4'-P energy: -111.739 bonds (distance) P-C4' energy: -131.406 flat angles C4'-P-C4' energy: -121.894 flat angles P-C4'-P energy: -73.134 tors. eta vs tors. theta energy: -197.429 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2186.852197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.852197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.914565 (E_RNA) where: Base-Base interactions energy: -1597.285 where: short stacking energy: -658.491 Base-Backbone interact. energy: -1.055 local terms energy: -592.574579 where: bonds (distance) C4'-P energy: -95.718 bonds (distance) P-C4' energy: -110.746 flat angles C4'-P-C4' energy: -124.110 flat angles P-C4'-P energy: -77.797 tors. eta vs tors. theta energy: -184.203 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2082.936018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.936018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.445797 (E_RNA) where: Base-Base interactions energy: -1518.652 where: short stacking energy: -633.525 Base-Backbone interact. energy: 6.930 local terms energy: -575.724426 where: bonds (distance) C4'-P energy: -95.389 bonds (distance) P-C4' energy: -103.487 flat angles C4'-P-C4' energy: -118.289 flat angles P-C4'-P energy: -81.819 tors. eta vs tors. theta energy: -176.740 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -2074.798870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.798870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.225827 (E_RNA) where: Base-Base interactions energy: -1488.673 where: short stacking energy: -604.025 Base-Backbone interact. energy: 5.146 local terms energy: -598.698446 where: bonds (distance) C4'-P energy: -99.991 bonds (distance) P-C4' energy: -95.734 flat angles C4'-P-C4' energy: -139.065 flat angles P-C4'-P energy: -89.355 tors. eta vs tors. theta energy: -174.554 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2577.493124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.493124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.067938 (E_RNA) where: Base-Base interactions energy: -1839.200 where: short stacking energy: -767.710 Base-Backbone interact. energy: -2.055 local terms energy: -738.812771 where: bonds (distance) C4'-P energy: -136.391 bonds (distance) P-C4' energy: -117.220 flat angles C4'-P-C4' energy: -156.188 flat angles P-C4'-P energy: -104.395 tors. eta vs tors. theta energy: -224.620 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2519.645231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.645231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.217263 (E_RNA) where: Base-Base interactions energy: -1796.989 where: short stacking energy: -743.497 Base-Backbone interact. energy: -1.805 local terms energy: -724.423720 where: bonds (distance) C4'-P energy: -112.036 bonds (distance) P-C4' energy: -124.933 flat angles C4'-P-C4' energy: -157.268 flat angles P-C4'-P energy: -107.213 tors. eta vs tors. theta energy: -222.974 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2467.820046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.820046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.777012 (E_RNA) where: Base-Base interactions energy: -1767.655 where: short stacking energy: -729.702 Base-Backbone interact. energy: -1.066 local terms energy: -705.056434 where: bonds (distance) C4'-P energy: -121.605 bonds (distance) P-C4' energy: -117.449 flat angles C4'-P-C4' energy: -148.062 flat angles P-C4'-P energy: -108.172 tors. eta vs tors. theta energy: -209.769 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2439.699623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.699623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.136383 (E_RNA) where: Base-Base interactions energy: -1765.436 where: short stacking energy: -722.174 Base-Backbone interact. energy: 0.704 local terms energy: -678.404597 where: bonds (distance) C4'-P energy: -116.433 bonds (distance) P-C4' energy: -110.125 flat angles C4'-P-C4' energy: -146.378 flat angles P-C4'-P energy: -95.201 tors. eta vs tors. theta energy: -210.268 Dist. restrs. and SS energy: 3.437 (S_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: 432 Temperature: 1.100000 Total energy: -2371.404085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.404085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.343317 (E_RNA) where: Base-Base interactions energy: -1706.754 where: short stacking energy: -689.531 Base-Backbone interact. energy: -2.557 local terms energy: -665.031793 where: bonds (distance) C4'-P energy: -111.716 bonds (distance) P-C4' energy: -106.183 flat angles C4'-P-C4' energy: -143.199 flat angles P-C4'-P energy: -104.301 tors. eta vs tors. theta energy: -199.632 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2311.686984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.686984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.907823 (E_RNA) where: Base-Base interactions energy: -1651.871 where: short stacking energy: -679.833 Base-Backbone interact. energy: -1.174 local terms energy: -663.863193 where: bonds (distance) C4'-P energy: -112.912 bonds (distance) P-C4' energy: -124.897 flat angles C4'-P-C4' energy: -141.782 flat angles P-C4'-P energy: -89.055 tors. eta vs tors. theta energy: -195.217 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2214.621613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.621613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.998783 (E_RNA) where: Base-Base interactions energy: -1596.392 where: short stacking energy: -670.019 Base-Backbone interact. energy: 3.648 local terms energy: -625.254444 where: bonds (distance) C4'-P energy: -106.420 bonds (distance) P-C4' energy: -115.919 flat angles C4'-P-C4' energy: -133.149 flat angles P-C4'-P energy: -75.933 tors. eta vs tors. theta energy: -193.833 Dist. restrs. and SS energy: 3.377 (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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2162.904879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.904879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.150844 (E_RNA) where: Base-Base interactions energy: -1567.337 where: short stacking energy: -633.595 Base-Backbone interact. energy: -1.407 local terms energy: -596.407512 where: bonds (distance) C4'-P energy: -89.582 bonds (distance) P-C4' energy: -94.190 flat angles C4'-P-C4' energy: -131.596 flat angles P-C4'-P energy: -85.394 tors. eta vs tors. theta energy: -195.646 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2096.160514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.160514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.546314 (E_RNA) where: Base-Base interactions energy: -1518.285 where: short stacking energy: -601.579 Base-Backbone interact. energy: -0.360 local terms energy: -582.900946 where: bonds (distance) C4'-P energy: -106.291 bonds (distance) P-C4' energy: -95.403 flat angles C4'-P-C4' energy: -127.014 flat angles P-C4'-P energy: -77.765 tors. eta vs tors. theta energy: -176.428 Dist. restrs. and SS energy: 5.386 (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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -2000.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.616345 (E_RNA) where: Base-Base interactions energy: -1466.129 where: short stacking energy: -599.410 Base-Backbone interact. energy: -1.399 local terms energy: -537.088638 where: bonds (distance) C4'-P energy: -91.178 bonds (distance) P-C4' energy: -94.305 flat angles C4'-P-C4' energy: -113.411 flat angles P-C4'-P energy: -66.241 tors. eta vs tors. theta energy: -171.954 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2544.684711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.684711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.466350 (E_RNA) where: Base-Base interactions energy: -1805.000 where: short stacking energy: -744.282 Base-Backbone interact. energy: -1.245 local terms energy: -742.221223 where: bonds (distance) C4'-P energy: -131.239 bonds (distance) P-C4' energy: -136.904 flat angles C4'-P-C4' energy: -151.834 flat angles P-C4'-P energy: -106.075 tors. eta vs tors. theta energy: -216.169 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2508.944436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.944436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.918875 (E_RNA) where: Base-Base interactions energy: -1796.821 where: short stacking energy: -748.900 Base-Backbone interact. energy: -2.055 local terms energy: -714.043343 where: bonds (distance) C4'-P energy: -123.221 bonds (distance) P-C4' energy: -118.834 flat angles C4'-P-C4' energy: -153.636 flat angles P-C4'-P energy: -101.945 tors. eta vs tors. theta energy: -216.408 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2467.764501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.764501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.036105 (E_RNA) where: Base-Base interactions energy: -1777.735 where: short stacking energy: -750.268 Base-Backbone interact. energy: -2.762 local terms energy: -691.539363 where: bonds (distance) C4'-P energy: -107.197 bonds (distance) P-C4' energy: -122.639 flat angles C4'-P-C4' energy: -151.714 flat angles P-C4'-P energy: -88.981 tors. eta vs tors. theta energy: -221.009 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2427.188906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.188906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.906716 (E_RNA) where: Base-Base interactions energy: -1753.337 where: short stacking energy: -737.808 Base-Backbone interact. energy: -1.368 local terms energy: -677.201807 where: bonds (distance) C4'-P energy: -116.179 bonds (distance) P-C4' energy: -124.949 flat angles C4'-P-C4' energy: -140.049 flat angles P-C4'-P energy: -87.176 tors. eta vs tors. theta energy: -208.848 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2359.061261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.061261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.509298 (E_RNA) where: Base-Base interactions energy: -1697.751 where: short stacking energy: -684.852 Base-Backbone interact. energy: 1.986 local terms energy: -665.744739 where: bonds (distance) C4'-P energy: -116.741 bonds (distance) P-C4' energy: -116.231 flat angles C4'-P-C4' energy: -137.120 flat angles P-C4'-P energy: -95.922 tors. eta vs tors. theta energy: -199.730 Dist. restrs. and SS energy: 2.448 (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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2318.621229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.621229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.326548 (E_RNA) where: Base-Base interactions energy: -1663.220 where: short stacking energy: -687.323 Base-Backbone interact. energy: 0.095 local terms energy: -658.202500 where: bonds (distance) C4'-P energy: -113.969 bonds (distance) P-C4' energy: -110.888 flat angles C4'-P-C4' energy: -143.108 flat angles P-C4'-P energy: -95.237 tors. eta vs tors. theta energy: -195.001 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2258.729190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.729190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.666318 (E_RNA) where: Base-Base interactions energy: -1617.511 where: short stacking energy: -652.439 Base-Backbone interact. energy: -3.796 local terms energy: -642.359869 where: bonds (distance) C4'-P energy: -120.510 bonds (distance) P-C4' energy: -107.802 flat angles C4'-P-C4' energy: -139.263 flat angles P-C4'-P energy: -82.820 tors. eta vs tors. theta energy: -191.964 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2146.010087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.010087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.008676 (E_RNA) where: Base-Base interactions energy: -1558.728 where: short stacking energy: -632.503 Base-Backbone interact. energy: -3.472 local terms energy: -588.808922 where: bonds (distance) C4'-P energy: -103.428 bonds (distance) P-C4' energy: -94.405 flat angles C4'-P-C4' energy: -119.027 flat angles P-C4'-P energy: -86.511 tors. eta vs tors. theta energy: -185.439 Dist. restrs. and SS energy: 4.999 (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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2113.908203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.908203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.572669 (E_RNA) where: Base-Base interactions energy: -1550.169 where: short stacking energy: -631.256 Base-Backbone interact. energy: -2.227 local terms energy: -565.176240 where: bonds (distance) C4'-P energy: -95.931 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -127.245 flat angles P-C4'-P energy: -77.247 tors. eta vs tors. theta energy: -178.577 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -2034.282330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.282330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.681939 (E_RNA) where: Base-Base interactions energy: -1508.839 where: short stacking energy: -599.909 Base-Backbone interact. energy: 4.102 local terms energy: -535.945155 where: bonds (distance) C4'-P energy: -87.385 bonds (distance) P-C4' energy: -83.308 flat angles C4'-P-C4' energy: -122.506 flat angles P-C4'-P energy: -82.573 tors. eta vs tors. theta energy: -160.173 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2577.979144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.979144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.259602 (E_RNA) where: Base-Base interactions energy: -1856.073 where: short stacking energy: -764.346 Base-Backbone interact. energy: -3.391 local terms energy: -721.795935 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -118.157 flat angles C4'-P-C4' energy: -150.523 flat angles P-C4'-P energy: -115.702 tors. eta vs tors. theta energy: -222.974 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2492.310629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.310629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.299700 (E_RNA) where: Base-Base interactions energy: -1778.625 where: short stacking energy: -732.388 Base-Backbone interact. energy: -3.717 local terms energy: -713.957415 where: bonds (distance) C4'-P energy: -110.489 bonds (distance) P-C4' energy: -132.854 flat angles C4'-P-C4' energy: -162.756 flat angles P-C4'-P energy: -98.910 tors. eta vs tors. theta energy: -208.948 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2478.731305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.731305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.932336 (E_RNA) where: Base-Base interactions energy: -1791.460 where: short stacking energy: -726.498 Base-Backbone interact. energy: -2.760 local terms energy: -689.712839 where: bonds (distance) C4'-P energy: -121.652 bonds (distance) P-C4' energy: -114.329 flat angles C4'-P-C4' energy: -148.263 flat angles P-C4'-P energy: -98.723 tors. eta vs tors. theta energy: -206.746 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2433.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.665095 (E_RNA) where: Base-Base interactions energy: -1749.654 where: short stacking energy: -713.849 Base-Backbone interact. energy: -0.821 local terms energy: -688.189966 where: bonds (distance) C4'-P energy: -120.336 bonds (distance) P-C4' energy: -118.858 flat angles C4'-P-C4' energy: -139.665 flat angles P-C4'-P energy: -100.958 tors. eta vs tors. theta energy: -208.372 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2356.288226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.288226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.870342 (E_RNA) where: Base-Base interactions energy: -1705.018 where: short stacking energy: -692.431 Base-Backbone interact. energy: -0.906 local terms energy: -652.946253 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -103.689 flat angles C4'-P-C4' energy: -139.666 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -200.572 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2350.976446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.976446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.503482 (E_RNA) where: Base-Base interactions energy: -1687.455 where: short stacking energy: -691.869 Base-Backbone interact. energy: -1.603 local terms energy: -664.445908 where: bonds (distance) C4'-P energy: -116.314 bonds (distance) P-C4' energy: -112.222 flat angles C4'-P-C4' energy: -148.860 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -206.371 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2298.724917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.724917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.737888 (E_RNA) where: Base-Base interactions energy: -1649.849 where: short stacking energy: -648.649 Base-Backbone interact. energy: -1.209 local terms energy: -650.679772 where: bonds (distance) C4'-P energy: -107.470 bonds (distance) P-C4' energy: -127.700 flat angles C4'-P-C4' energy: -129.071 flat angles P-C4'-P energy: -97.744 tors. eta vs tors. theta energy: -188.696 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2202.990331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.990331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.099363 (E_RNA) where: Base-Base interactions energy: -1600.390 where: short stacking energy: -656.953 Base-Backbone interact. energy: -3.611 local terms energy: -603.097998 where: bonds (distance) C4'-P energy: -99.898 bonds (distance) P-C4' energy: -99.559 flat angles C4'-P-C4' energy: -135.593 flat angles P-C4'-P energy: -77.287 tors. eta vs tors. theta energy: -190.761 Dist. restrs. and SS energy: 4.109 (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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2192.132733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.132733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.673268 (E_RNA) where: Base-Base interactions energy: -1602.281 where: short stacking energy: -665.206 Base-Backbone interact. energy: -2.377 local terms energy: -596.015136 where: bonds (distance) C4'-P energy: -86.905 bonds (distance) P-C4' energy: -96.480 flat angles C4'-P-C4' energy: -135.843 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -192.597 Dist. restrs. and SS energy: 8.541 (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: 434 Temperature: 1.350000 Total energy: -2036.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.241093 (E_RNA) where: Base-Base interactions energy: -1486.713 where: short stacking energy: -605.757 Base-Backbone interact. energy: -2.692 local terms energy: -554.836651 where: bonds (distance) C4'-P energy: -93.036 bonds (distance) P-C4' energy: -87.328 flat angles C4'-P-C4' energy: -111.297 flat angles P-C4'-P energy: -85.561 tors. eta vs tors. theta energy: -177.614 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2562.868661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.868661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.255011 (E_RNA) where: Base-Base interactions energy: -1811.928 where: short stacking energy: -760.680 Base-Backbone interact. energy: -1.388 local terms energy: -752.939585 where: bonds (distance) C4'-P energy: -121.410 bonds (distance) P-C4' energy: -137.162 flat angles C4'-P-C4' energy: -163.235 flat angles P-C4'-P energy: -108.981 tors. eta vs tors. theta energy: -222.151 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2543.616813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.616813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.833672 (E_RNA) where: Base-Base interactions energy: -1804.421 where: short stacking energy: -740.272 Base-Backbone interact. energy: -1.283 local terms energy: -741.130044 where: bonds (distance) C4'-P energy: -134.923 bonds (distance) P-C4' energy: -129.974 flat angles C4'-P-C4' energy: -156.284 flat angles P-C4'-P energy: -101.657 tors. eta vs tors. theta energy: -218.292 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: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2461.236887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.236887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.136543 (E_RNA) where: Base-Base interactions energy: -1753.509 where: short stacking energy: -715.020 Base-Backbone interact. energy: 0.646 local terms energy: -712.273207 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -129.980 flat angles C4'-P-C4' energy: -135.815 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -221.962 Dist. restrs. and SS energy: 3.900 (S_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: 435 Temperature: 1.050000 Total energy: -2401.491994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.491994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.605063 (E_RNA) where: Base-Base interactions energy: -1728.319 where: short stacking energy: -718.374 Base-Backbone interact. energy: -1.507 local terms energy: -677.779190 where: bonds (distance) C4'-P energy: -106.977 bonds (distance) P-C4' energy: -117.739 flat angles C4'-P-C4' energy: -144.237 flat angles P-C4'-P energy: -104.469 tors. eta vs tors. theta energy: -204.357 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2380.259365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.259365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.875823 (E_RNA) where: Base-Base interactions energy: -1726.614 where: short stacking energy: -685.961 Base-Backbone interact. energy: -2.787 local terms energy: -653.474702 where: bonds (distance) C4'-P energy: -118.248 bonds (distance) P-C4' energy: -110.591 flat angles C4'-P-C4' energy: -135.066 flat angles P-C4'-P energy: -92.303 tors. eta vs tors. theta energy: -197.267 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2321.361158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.361158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.791917 (E_RNA) where: Base-Base interactions energy: -1652.873 where: short stacking energy: -686.339 Base-Backbone interact. energy: -2.276 local terms energy: -669.642877 where: bonds (distance) C4'-P energy: -110.089 bonds (distance) P-C4' energy: -117.733 flat angles C4'-P-C4' energy: -145.008 flat angles P-C4'-P energy: -93.510 tors. eta vs tors. theta energy: -203.303 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2303.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.804702 (E_RNA) where: Base-Base interactions energy: -1623.050 where: short stacking energy: -685.994 Base-Backbone interact. energy: 1.776 local terms energy: -685.530402 where: bonds (distance) C4'-P energy: -119.122 bonds (distance) P-C4' energy: -104.355 flat angles C4'-P-C4' energy: -156.330 flat angles P-C4'-P energy: -97.245 tors. eta vs tors. theta energy: -208.477 Dist. restrs. and SS energy: 3.573 (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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2205.625768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.625768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.556452 (E_RNA) where: Base-Base interactions energy: -1570.112 where: short stacking energy: -643.494 Base-Backbone interact. energy: 0.740 local terms energy: -641.185340 where: bonds (distance) C4'-P energy: -118.182 bonds (distance) P-C4' energy: -117.511 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -74.374 tors. eta vs tors. theta energy: -193.083 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2138.972623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.972623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.606060 (E_RNA) where: Base-Base interactions energy: -1537.804 where: short stacking energy: -634.099 Base-Backbone interact. energy: -2.180 local terms energy: -603.622831 where: bonds (distance) C4'-P energy: -111.680 bonds (distance) P-C4' energy: -100.036 flat angles C4'-P-C4' energy: -125.465 flat angles P-C4'-P energy: -79.912 tors. eta vs tors. theta energy: -186.529 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -2055.246902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.246902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.488923 (E_RNA) where: Base-Base interactions energy: -1488.427 where: short stacking energy: -580.950 Base-Backbone interact. energy: -2.781 local terms energy: -568.281032 where: bonds (distance) C4'-P energy: -91.711 bonds (distance) P-C4' energy: -96.527 flat angles C4'-P-C4' energy: -135.385 flat angles P-C4'-P energy: -65.572 tors. eta vs tors. theta energy: -179.086 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2573.385557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.385557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.772656 (E_RNA) where: Base-Base interactions energy: -1834.833 where: short stacking energy: -757.246 Base-Backbone interact. energy: -2.011 local terms energy: -738.928956 where: bonds (distance) C4'-P energy: -131.588 bonds (distance) P-C4' energy: -140.769 flat angles C4'-P-C4' energy: -145.725 flat angles P-C4'-P energy: -100.310 tors. eta vs tors. theta energy: -220.538 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2530.133277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.133277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.834670 (E_RNA) where: Base-Base interactions energy: -1811.852 where: short stacking energy: -740.460 Base-Backbone interact. energy: -2.284 local terms energy: -717.698704 where: bonds (distance) C4'-P energy: -119.164 bonds (distance) P-C4' energy: -138.831 flat angles C4'-P-C4' energy: -148.657 flat angles P-C4'-P energy: -95.033 tors. eta vs tors. theta energy: -216.013 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2425.195834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.195834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.498561 (E_RNA) where: Base-Base interactions energy: -1741.591 where: short stacking energy: -705.671 Base-Backbone interact. energy: -1.345 local terms energy: -686.562089 where: bonds (distance) C4'-P energy: -123.813 bonds (distance) P-C4' energy: -119.296 flat angles C4'-P-C4' energy: -141.323 flat angles P-C4'-P energy: -98.201 tors. eta vs tors. theta energy: -203.930 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2445.034564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.034564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.031926 (E_RNA) where: Base-Base interactions energy: -1759.133 where: short stacking energy: -720.718 Base-Backbone interact. energy: -0.620 local terms energy: -689.278965 where: bonds (distance) C4'-P energy: -110.192 bonds (distance) P-C4' energy: -125.193 flat angles C4'-P-C4' energy: -144.326 flat angles P-C4'-P energy: -101.496 tors. eta vs tors. theta energy: -208.072 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2371.576351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.576351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.225023 (E_RNA) where: Base-Base interactions energy: -1699.529 where: short stacking energy: -694.624 Base-Backbone interact. energy: -1.774 local terms energy: -671.922066 where: bonds (distance) C4'-P energy: -112.308 bonds (distance) P-C4' energy: -123.603 flat angles C4'-P-C4' energy: -143.806 flat angles P-C4'-P energy: -92.180 tors. eta vs tors. theta energy: -200.023 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2287.434835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.434835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.602348 (E_RNA) where: Base-Base interactions energy: -1635.105 where: short stacking energy: -682.194 Base-Backbone interact. energy: 0.773 local terms energy: -656.271003 where: bonds (distance) C4'-P energy: -126.319 bonds (distance) P-C4' energy: -102.788 flat angles C4'-P-C4' energy: -134.820 flat angles P-C4'-P energy: -92.306 tors. eta vs tors. theta energy: -200.037 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2273.038613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.038613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.465906 (E_RNA) where: Base-Base interactions energy: -1630.211 where: short stacking energy: -671.536 Base-Backbone interact. energy: -2.322 local terms energy: -645.933646 where: bonds (distance) C4'-P energy: -121.869 bonds (distance) P-C4' energy: -109.986 flat angles C4'-P-C4' energy: -126.017 flat angles P-C4'-P energy: -77.557 tors. eta vs tors. theta energy: -210.505 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2210.745449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.745449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.687358 (E_RNA) where: Base-Base interactions energy: -1602.825 where: short stacking energy: -643.792 Base-Backbone interact. energy: -3.303 local terms energy: -608.558994 where: bonds (distance) C4'-P energy: -102.928 bonds (distance) P-C4' energy: -114.868 flat angles C4'-P-C4' energy: -132.431 flat angles P-C4'-P energy: -74.111 tors. eta vs tors. theta energy: -184.222 Dist. restrs. and SS energy: 3.942 (S_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: 436 Temperature: 1.300000 Total energy: -2110.226282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.226282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.731212 (E_RNA) where: Base-Base interactions energy: -1490.346 where: short stacking energy: -582.140 Base-Backbone interact. energy: -1.634 local terms energy: -622.752059 where: bonds (distance) C4'-P energy: -107.052 bonds (distance) P-C4' energy: -103.944 flat angles C4'-P-C4' energy: -128.616 flat angles P-C4'-P energy: -85.828 tors. eta vs tors. theta energy: -197.312 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -2059.841033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.841033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.703734 (E_RNA) where: Base-Base interactions energy: -1495.768 where: short stacking energy: -602.967 Base-Backbone interact. energy: 2.656 local terms energy: -570.591654 where: bonds (distance) C4'-P energy: -92.336 bonds (distance) P-C4' energy: -93.491 flat angles C4'-P-C4' energy: -128.591 flat angles P-C4'-P energy: -71.556 tors. eta vs tors. theta energy: -184.617 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2573.996918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.996918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.031722 (E_RNA) where: Base-Base interactions energy: -1842.021 where: short stacking energy: -764.221 Base-Backbone interact. energy: -3.158 local terms energy: -732.853436 where: bonds (distance) C4'-P energy: -127.505 bonds (distance) P-C4' energy: -133.169 flat angles C4'-P-C4' energy: -152.173 flat angles P-C4'-P energy: -94.680 tors. eta vs tors. theta energy: -225.327 Dist. restrs. and SS energy: 4.035 (S_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: 437 Temperature: 0.950000 Total energy: -2542.566337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.566337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.995686 (E_RNA) where: Base-Base interactions energy: -1819.665 where: short stacking energy: -735.584 Base-Backbone interact. energy: -2.165 local terms energy: -724.165604 where: bonds (distance) C4'-P energy: -132.877 bonds (distance) P-C4' energy: -113.182 flat angles C4'-P-C4' energy: -152.723 flat angles P-C4'-P energy: -104.044 tors. eta vs tors. theta energy: -221.340 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2466.578963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.578963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.660857 (E_RNA) where: Base-Base interactions energy: -1779.084 where: short stacking energy: -748.178 Base-Backbone interact. energy: -2.887 local terms energy: -686.689815 where: bonds (distance) C4'-P energy: -115.079 bonds (distance) P-C4' energy: -109.894 flat angles C4'-P-C4' energy: -154.722 flat angles P-C4'-P energy: -91.025 tors. eta vs tors. theta energy: -215.971 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2436.462083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.462083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.789527 (E_RNA) where: Base-Base interactions energy: -1777.270 where: short stacking energy: -750.383 Base-Backbone interact. energy: -0.990 local terms energy: -663.530077 where: bonds (distance) C4'-P energy: -99.679 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -93.898 tors. eta vs tors. theta energy: -207.808 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2367.049562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.049562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.859195 (E_RNA) where: Base-Base interactions energy: -1744.526 where: short stacking energy: -698.973 Base-Backbone interact. energy: -0.973 local terms energy: -624.359537 where: bonds (distance) C4'-P energy: -113.102 bonds (distance) P-C4' energy: -110.387 flat angles C4'-P-C4' energy: -128.502 flat angles P-C4'-P energy: -71.478 tors. eta vs tors. theta energy: -200.891 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2297.245234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.993269 (E_RNA) where: Base-Base interactions energy: -1661.614 where: short stacking energy: -657.573 Base-Backbone interact. energy: -1.659 local terms energy: -638.720035 where: bonds (distance) C4'-P energy: -107.431 bonds (distance) P-C4' energy: -106.620 flat angles C4'-P-C4' energy: -148.242 flat angles P-C4'-P energy: -82.396 tors. eta vs tors. theta energy: -194.031 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2232.631973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.631973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.202981 (E_RNA) where: Base-Base interactions energy: -1596.660 where: short stacking energy: -670.775 Base-Backbone interact. energy: -2.736 local terms energy: -636.806433 where: bonds (distance) C4'-P energy: -101.416 bonds (distance) P-C4' energy: -121.306 flat angles C4'-P-C4' energy: -133.775 flat angles P-C4'-P energy: -80.796 tors. eta vs tors. theta energy: -199.513 Dist. restrs. and SS energy: 3.571 (S_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: 437 Temperature: 1.250000 Total energy: -2202.060602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.060602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.210965 (E_RNA) where: Base-Base interactions energy: -1594.086 where: short stacking energy: -648.484 Base-Backbone interact. energy: -1.474 local terms energy: -608.651704 where: bonds (distance) C4'-P energy: -105.402 bonds (distance) P-C4' energy: -107.929 flat angles C4'-P-C4' energy: -133.989 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -193.825 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2077.568103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.568103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.963752 (E_RNA) where: Base-Base interactions energy: -1521.415 where: short stacking energy: -600.064 Base-Backbone interact. energy: -2.723 local terms energy: -557.825455 where: bonds (distance) C4'-P energy: -84.457 bonds (distance) P-C4' energy: -114.774 flat angles C4'-P-C4' energy: -116.206 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -172.465 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -2061.623899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.623899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.954939 (E_RNA) where: Base-Base interactions energy: -1487.984 where: short stacking energy: -612.079 Base-Backbone interact. energy: 3.304 local terms energy: -581.275169 where: bonds (distance) C4'-P energy: -94.389 bonds (distance) P-C4' energy: -99.462 flat angles C4'-P-C4' energy: -128.654 flat angles P-C4'-P energy: -72.871 tors. eta vs tors. theta energy: -185.901 Dist. restrs. and SS energy: 4.331 (S_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: 438 Temperature: 0.900000 Total energy: -2586.296280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.296280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.816226 (E_RNA) where: Base-Base interactions energy: -1838.053 where: short stacking energy: -744.471 Base-Backbone interact. energy: -2.165 local terms energy: -750.598449 where: bonds (distance) C4'-P energy: -134.355 bonds (distance) P-C4' energy: -130.326 flat angles C4'-P-C4' energy: -157.492 flat angles P-C4'-P energy: -110.466 tors. eta vs tors. theta energy: -217.960 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2517.461473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.461473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.187075 (E_RNA) where: Base-Base interactions energy: -1821.785 where: short stacking energy: -730.684 Base-Backbone interact. energy: 2.096 local terms energy: -700.498409 where: bonds (distance) C4'-P energy: -123.129 bonds (distance) P-C4' energy: -125.570 flat angles C4'-P-C4' energy: -150.366 flat angles P-C4'-P energy: -89.101 tors. eta vs tors. theta energy: -212.333 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2454.692583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.692583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.306476 (E_RNA) where: Base-Base interactions energy: -1781.324 where: short stacking energy: -722.644 Base-Backbone interact. energy: 1.155 local terms energy: -676.137736 where: bonds (distance) C4'-P energy: -117.184 bonds (distance) P-C4' energy: -132.837 flat angles C4'-P-C4' energy: -128.709 flat angles P-C4'-P energy: -92.876 tors. eta vs tors. theta energy: -204.532 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2394.433403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.433403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.111991 (E_RNA) where: Base-Base interactions energy: -1708.001 where: short stacking energy: -694.871 Base-Backbone interact. energy: -1.896 local terms energy: -688.214327 where: bonds (distance) C4'-P energy: -119.136 bonds (distance) P-C4' energy: -126.996 flat angles C4'-P-C4' energy: -140.121 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -204.458 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2365.293651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.293651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.650153 (E_RNA) where: Base-Base interactions energy: -1698.382 where: short stacking energy: -697.621 Base-Backbone interact. energy: -2.042 local terms energy: -668.225674 where: bonds (distance) C4'-P energy: -115.903 bonds (distance) P-C4' energy: -122.568 flat angles C4'-P-C4' energy: -134.119 flat angles P-C4'-P energy: -87.305 tors. eta vs tors. theta energy: -208.331 Dist. restrs. and SS energy: 3.357 (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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2313.299406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.299406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.943274 (E_RNA) where: Base-Base interactions energy: -1676.411 where: short stacking energy: -695.309 Base-Backbone interact. energy: 1.895 local terms energy: -642.427667 where: bonds (distance) C4'-P energy: -108.973 bonds (distance) P-C4' energy: -101.973 flat angles C4'-P-C4' energy: -142.608 flat angles P-C4'-P energy: -86.267 tors. eta vs tors. theta energy: -202.606 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2208.449515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.449515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.578682 (E_RNA) where: Base-Base interactions energy: -1598.469 where: short stacking energy: -655.973 Base-Backbone interact. energy: -1.187 local terms energy: -613.922575 where: bonds (distance) C4'-P energy: -106.876 bonds (distance) P-C4' energy: -94.083 flat angles C4'-P-C4' energy: -135.055 flat angles P-C4'-P energy: -87.577 tors. eta vs tors. theta energy: -190.331 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2183.522354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.522354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.590061 (E_RNA) where: Base-Base interactions energy: -1576.392 where: short stacking energy: -664.579 Base-Backbone interact. energy: -3.105 local terms energy: -609.093761 where: bonds (distance) C4'-P energy: -96.252 bonds (distance) P-C4' energy: -101.245 flat angles C4'-P-C4' energy: -132.893 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -200.133 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2103.402247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.402247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.270906 (E_RNA) where: Base-Base interactions energy: -1535.045 where: short stacking energy: -616.630 Base-Backbone interact. energy: 1.817 local terms energy: -579.042395 where: bonds (distance) C4'-P energy: -101.041 bonds (distance) P-C4' energy: -94.714 flat angles C4'-P-C4' energy: -118.188 flat angles P-C4'-P energy: -84.301 tors. eta vs tors. theta energy: -180.798 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -2031.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.104942 (E_RNA) where: Base-Base interactions energy: -1469.123 where: short stacking energy: -590.420 Base-Backbone interact. energy: -2.758 local terms energy: -565.224606 where: bonds (distance) C4'-P energy: -93.324 bonds (distance) P-C4' energy: -101.178 flat angles C4'-P-C4' energy: -109.922 flat angles P-C4'-P energy: -71.587 tors. eta vs tors. theta energy: -189.213 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2617.258183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.258183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.466789 (E_RNA) where: Base-Base interactions energy: -1864.066 where: short stacking energy: -757.393 Base-Backbone interact. energy: -2.106 local terms energy: -755.294637 where: bonds (distance) C4'-P energy: -136.559 bonds (distance) P-C4' energy: -130.295 flat angles C4'-P-C4' energy: -156.559 flat angles P-C4'-P energy: -109.504 tors. eta vs tors. theta energy: -222.378 Dist. restrs. and SS energy: 4.209 (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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2542.158965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.039291 (E_RNA) where: Base-Base interactions energy: -1811.397 where: short stacking energy: -757.823 Base-Backbone interact. energy: -4.734 local terms energy: -727.908528 where: bonds (distance) C4'-P energy: -119.088 bonds (distance) P-C4' energy: -133.593 flat angles C4'-P-C4' energy: -148.634 flat angles P-C4'-P energy: -105.861 tors. eta vs tors. theta energy: -220.732 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2456.227845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.227845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.226840 (E_RNA) where: Base-Base interactions energy: -1782.489 where: short stacking energy: -731.986 Base-Backbone interact. energy: -2.028 local terms energy: -674.709736 where: bonds (distance) C4'-P energy: -104.189 bonds (distance) P-C4' energy: -115.278 flat angles C4'-P-C4' energy: -149.962 flat angles P-C4'-P energy: -103.876 tors. eta vs tors. theta energy: -201.405 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2427.465229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.465229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.238473 (E_RNA) where: Base-Base interactions energy: -1740.889 where: short stacking energy: -718.038 Base-Backbone interact. energy: -2.902 local terms energy: -686.447801 where: bonds (distance) C4'-P energy: -118.009 bonds (distance) P-C4' energy: -111.166 flat angles C4'-P-C4' energy: -152.431 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -210.426 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2340.821012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.821012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.821307 (E_RNA) where: Base-Base interactions energy: -1686.885 where: short stacking energy: -705.744 Base-Backbone interact. energy: -2.202 local terms energy: -656.735015 where: bonds (distance) C4'-P energy: -97.679 bonds (distance) P-C4' energy: -116.362 flat angles C4'-P-C4' energy: -148.060 flat angles P-C4'-P energy: -87.278 tors. eta vs tors. theta energy: -207.356 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2244.056310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.056310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.895463 (E_RNA) where: Base-Base interactions energy: -1619.024 where: short stacking energy: -674.691 Base-Backbone interact. energy: 1.845 local terms energy: -631.717215 where: bonds (distance) C4'-P energy: -114.961 bonds (distance) P-C4' energy: -121.929 flat angles C4'-P-C4' energy: -128.118 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -192.061 Dist. restrs. and SS energy: 4.839 (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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2256.827920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.827920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.522166 (E_RNA) where: Base-Base interactions energy: -1649.508 where: short stacking energy: -666.484 Base-Backbone interact. energy: 2.158 local terms energy: -615.172029 where: bonds (distance) C4'-P energy: -103.313 bonds (distance) P-C4' energy: -112.158 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -78.718 tors. eta vs tors. theta energy: -189.021 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2159.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.115985 (E_RNA) where: Base-Base interactions energy: -1555.819 where: short stacking energy: -621.314 Base-Backbone interact. energy: -1.861 local terms energy: -606.435239 where: bonds (distance) C4'-P energy: -94.941 bonds (distance) P-C4' energy: -102.497 flat angles C4'-P-C4' energy: -146.732 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -186.942 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -2119.867063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.867063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.300260 (E_RNA) where: Base-Base interactions energy: -1522.770 where: short stacking energy: -619.803 Base-Backbone interact. energy: 0.136 local terms energy: -601.666162 where: bonds (distance) C4'-P energy: -102.086 bonds (distance) P-C4' energy: -97.895 flat angles C4'-P-C4' energy: -131.001 flat angles P-C4'-P energy: -81.917 tors. eta vs tors. theta energy: -188.767 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: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -2054.769837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.769837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.146552 (E_RNA) where: Base-Base interactions energy: -1510.996 where: short stacking energy: -625.799 Base-Backbone interact. energy: 0.777 local terms energy: -549.927398 where: bonds (distance) C4'-P energy: -99.626 bonds (distance) P-C4' energy: -99.343 flat angles C4'-P-C4' energy: -107.641 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -177.694 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2572.759886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.759886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.663020 (E_RNA) where: Base-Base interactions energy: -1843.835 where: short stacking energy: -745.155 Base-Backbone interact. energy: -2.612 local terms energy: -729.215708 where: bonds (distance) C4'-P energy: -126.473 bonds (distance) P-C4' energy: -134.387 flat angles C4'-P-C4' energy: -150.660 flat angles P-C4'-P energy: -104.761 tors. eta vs tors. theta energy: -212.934 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2524.387660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.387660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.060564 (E_RNA) where: Base-Base interactions energy: -1810.066 where: short stacking energy: -729.714 Base-Backbone interact. energy: -2.083 local terms energy: -715.911350 where: bonds (distance) C4'-P energy: -124.326 bonds (distance) P-C4' energy: -126.781 flat angles C4'-P-C4' energy: -149.797 flat angles P-C4'-P energy: -102.752 tors. eta vs tors. theta energy: -212.256 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2430.662884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.662884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.156338 (E_RNA) where: Base-Base interactions energy: -1717.468 where: short stacking energy: -721.623 Base-Backbone interact. energy: -4.328 local terms energy: -711.360152 where: bonds (distance) C4'-P energy: -131.799 bonds (distance) P-C4' energy: -126.193 flat angles C4'-P-C4' energy: -146.912 flat angles P-C4'-P energy: -97.271 tors. eta vs tors. theta energy: -209.186 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2428.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.924883 (E_RNA) where: Base-Base interactions energy: -1731.208 where: short stacking energy: -719.154 Base-Backbone interact. energy: -4.150 local terms energy: -694.566820 where: bonds (distance) C4'-P energy: -105.372 bonds (distance) P-C4' energy: -129.832 flat angles C4'-P-C4' energy: -147.107 flat angles P-C4'-P energy: -92.382 tors. eta vs tors. theta energy: -219.874 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: 440 Temperature: 1.100000 Total energy: -2342.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.899925 (E_RNA) where: Base-Base interactions energy: -1681.818 where: short stacking energy: -711.902 Base-Backbone interact. energy: 0.232 local terms energy: -663.313933 where: bonds (distance) C4'-P energy: -121.616 bonds (distance) P-C4' energy: -110.894 flat angles C4'-P-C4' energy: -142.928 flat angles P-C4'-P energy: -82.994 tors. eta vs tors. theta energy: -204.882 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2302.309296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.309296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.627243 (E_RNA) where: Base-Base interactions energy: -1675.663 where: short stacking energy: -667.697 Base-Backbone interact. energy: -0.408 local terms energy: -629.557124 where: bonds (distance) C4'-P energy: -96.256 bonds (distance) P-C4' energy: -107.826 flat angles C4'-P-C4' energy: -143.615 flat angles P-C4'-P energy: -91.816 tors. eta vs tors. theta energy: -190.044 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2272.336749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.336749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.599396 (E_RNA) where: Base-Base interactions energy: -1642.534 where: short stacking energy: -652.558 Base-Backbone interact. energy: -2.859 local terms energy: -635.207102 where: bonds (distance) C4'-P energy: -103.345 bonds (distance) P-C4' energy: -113.971 flat angles C4'-P-C4' energy: -132.088 flat angles P-C4'-P energy: -90.562 tors. eta vs tors. theta energy: -195.240 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2151.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.198634 (E_RNA) where: Base-Base interactions energy: -1558.588 where: short stacking energy: -645.590 Base-Backbone interact. energy: 4.892 local terms energy: -599.502793 where: bonds (distance) C4'-P energy: -95.246 bonds (distance) P-C4' energy: -113.264 flat angles C4'-P-C4' energy: -121.095 flat angles P-C4'-P energy: -75.740 tors. eta vs tors. theta energy: -194.157 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2114.750549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.750549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.846064 (E_RNA) where: Base-Base interactions energy: -1517.230 where: short stacking energy: -611.836 Base-Backbone interact. energy: -2.597 local terms energy: -597.019444 where: bonds (distance) C4'-P energy: -101.981 bonds (distance) P-C4' energy: -94.311 flat angles C4'-P-C4' energy: -137.044 flat angles P-C4'-P energy: -82.764 tors. eta vs tors. theta energy: -180.919 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -2076.443388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.443388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.621736 (E_RNA) where: Base-Base interactions energy: -1511.142 where: short stacking energy: -630.481 Base-Backbone interact. energy: 2.313 local terms energy: -571.792919 where: bonds (distance) C4'-P energy: -91.548 bonds (distance) P-C4' energy: -93.391 flat angles C4'-P-C4' energy: -124.980 flat angles P-C4'-P energy: -77.431 tors. eta vs tors. theta energy: -184.442 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2578.144810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.144810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.198043 (E_RNA) where: Base-Base interactions energy: -1851.940 where: short stacking energy: -759.607 Base-Backbone interact. energy: -2.962 local terms energy: -727.296300 where: bonds (distance) C4'-P energy: -134.360 bonds (distance) P-C4' energy: -127.635 flat angles C4'-P-C4' energy: -143.349 flat angles P-C4'-P energy: -100.608 tors. eta vs tors. theta energy: -221.345 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2501.263413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.263413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.388682 (E_RNA) where: Base-Base interactions energy: -1795.989 where: short stacking energy: -726.267 Base-Backbone interact. energy: -2.399 local terms energy: -707.001235 where: bonds (distance) C4'-P energy: -112.037 bonds (distance) P-C4' energy: -133.553 flat angles C4'-P-C4' energy: -143.168 flat angles P-C4'-P energy: -110.380 tors. eta vs tors. theta energy: -207.863 Dist. restrs. and SS energy: 4.125 (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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2424.354751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.354751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.592681 (E_RNA) where: Base-Base interactions energy: -1722.495 where: short stacking energy: -698.625 Base-Backbone interact. energy: -2.897 local terms energy: -703.200206 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -133.040 flat angles C4'-P-C4' energy: -139.250 flat angles P-C4'-P energy: -105.739 tors. eta vs tors. theta energy: -205.417 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2404.145061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.145061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.367839 (E_RNA) where: Base-Base interactions energy: -1708.047 where: short stacking energy: -699.091 Base-Backbone interact. energy: 0.029 local terms energy: -697.349977 where: bonds (distance) C4'-P energy: -120.894 bonds (distance) P-C4' energy: -120.934 flat angles C4'-P-C4' energy: -144.218 flat angles P-C4'-P energy: -98.387 tors. eta vs tors. theta energy: -212.918 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2324.674916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.674916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.636197 (E_RNA) where: Base-Base interactions energy: -1670.499 where: short stacking energy: -673.010 Base-Backbone interact. energy: -1.554 local terms energy: -658.583474 where: bonds (distance) C4'-P energy: -128.056 bonds (distance) P-C4' energy: -112.395 flat angles C4'-P-C4' energy: -139.351 flat angles P-C4'-P energy: -77.355 tors. eta vs tors. theta energy: -201.426 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2318.190088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.190088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.889702 (E_RNA) where: Base-Base interactions energy: -1675.135 where: short stacking energy: -672.743 Base-Backbone interact. energy: -3.426 local terms energy: -646.328363 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -113.573 flat angles C4'-P-C4' energy: -131.734 flat angles P-C4'-P energy: -83.479 tors. eta vs tors. theta energy: -209.103 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2256.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.860831 (E_RNA) where: Base-Base interactions energy: -1594.635 where: short stacking energy: -674.444 Base-Backbone interact. energy: -2.723 local terms energy: -664.503082 where: bonds (distance) C4'-P energy: -111.920 bonds (distance) P-C4' energy: -124.666 flat angles C4'-P-C4' energy: -139.407 flat angles P-C4'-P energy: -89.286 tors. eta vs tors. theta energy: -199.224 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2149.487053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.707352 (E_RNA) where: Base-Base interactions energy: -1569.205 where: short stacking energy: -648.584 Base-Backbone interact. energy: -0.905 local terms energy: -586.597090 where: bonds (distance) C4'-P energy: -99.889 bonds (distance) P-C4' energy: -83.386 flat angles C4'-P-C4' energy: -124.827 flat angles P-C4'-P energy: -89.266 tors. eta vs tors. theta energy: -189.228 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2123.277647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.277647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.862234 (E_RNA) where: Base-Base interactions energy: -1558.653 where: short stacking energy: -624.660 Base-Backbone interact. energy: -1.909 local terms energy: -568.300805 where: bonds (distance) C4'-P energy: -86.179 bonds (distance) P-C4' energy: -117.730 flat angles C4'-P-C4' energy: -121.990 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -176.526 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -2071.790106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.790106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.538145 (E_RNA) where: Base-Base interactions energy: -1494.418 where: short stacking energy: -615.962 Base-Backbone interact. energy: 0.663 local terms energy: -583.782764 where: bonds (distance) C4'-P energy: -108.534 bonds (distance) P-C4' energy: -89.179 flat angles C4'-P-C4' energy: -135.878 flat angles P-C4'-P energy: -74.983 tors. eta vs tors. theta energy: -175.210 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2583.552090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.552090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.873646 (E_RNA) where: Base-Base interactions energy: -1850.956 where: short stacking energy: -757.305 Base-Backbone interact. energy: -5.368 local terms energy: -730.549513 where: bonds (distance) C4'-P energy: -123.853 bonds (distance) P-C4' energy: -129.788 flat angles C4'-P-C4' energy: -154.598 flat angles P-C4'-P energy: -100.854 tors. eta vs tors. theta energy: -221.456 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2520.802549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.802549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.661292 (E_RNA) where: Base-Base interactions energy: -1816.960 where: short stacking energy: -720.793 Base-Backbone interact. energy: 3.112 local terms energy: -710.812797 where: bonds (distance) C4'-P energy: -136.750 bonds (distance) P-C4' energy: -118.091 flat angles C4'-P-C4' energy: -156.173 flat angles P-C4'-P energy: -100.712 tors. eta vs tors. theta energy: -199.087 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2458.689508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.689508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.001638 (E_RNA) where: Base-Base interactions energy: -1763.157 where: short stacking energy: -727.804 Base-Backbone interact. energy: 3.630 local terms energy: -702.475240 where: bonds (distance) C4'-P energy: -114.525 bonds (distance) P-C4' energy: -124.906 flat angles C4'-P-C4' energy: -153.521 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -207.444 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2412.256039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.256039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.116803 (E_RNA) where: Base-Base interactions energy: -1721.071 where: short stacking energy: -715.354 Base-Backbone interact. energy: -0.561 local terms energy: -693.485396 where: bonds (distance) C4'-P energy: -123.339 bonds (distance) P-C4' energy: -111.519 flat angles C4'-P-C4' energy: -152.410 flat angles P-C4'-P energy: -96.503 tors. eta vs tors. theta energy: -209.715 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2367.423513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.423513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.433369 (E_RNA) where: Base-Base interactions energy: -1685.605 where: short stacking energy: -708.326 Base-Backbone interact. energy: -2.072 local terms energy: -686.756228 where: bonds (distance) C4'-P energy: -118.829 bonds (distance) P-C4' energy: -110.804 flat angles C4'-P-C4' energy: -153.701 flat angles P-C4'-P energy: -92.498 tors. eta vs tors. theta energy: -210.925 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2306.125403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.125403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.887455 (E_RNA) where: Base-Base interactions energy: -1646.188 where: short stacking energy: -676.834 Base-Backbone interact. energy: -2.434 local terms energy: -660.266350 where: bonds (distance) C4'-P energy: -111.500 bonds (distance) P-C4' energy: -115.739 flat angles C4'-P-C4' energy: -142.764 flat angles P-C4'-P energy: -94.579 tors. eta vs tors. theta energy: -195.685 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2270.699797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.699797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.889667 (E_RNA) where: Base-Base interactions energy: -1638.181 where: short stacking energy: -690.297 Base-Backbone interact. energy: 0.222 local terms energy: -634.930247 where: bonds (distance) C4'-P energy: -93.231 bonds (distance) P-C4' energy: -112.926 flat angles C4'-P-C4' energy: -149.067 flat angles P-C4'-P energy: -86.969 tors. eta vs tors. theta energy: -192.738 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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2151.092785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.092785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.182227 (E_RNA) where: Base-Base interactions energy: -1536.320 where: short stacking energy: -619.484 Base-Backbone interact. energy: 0.688 local terms energy: -626.550536 where: bonds (distance) C4'-P energy: -122.098 bonds (distance) P-C4' energy: -102.321 flat angles C4'-P-C4' energy: -134.671 flat angles P-C4'-P energy: -80.526 tors. eta vs tors. theta energy: -186.934 Dist. restrs. and SS energy: 11.089 (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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -2083.919556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.919556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.093370 (E_RNA) where: Base-Base interactions energy: -1516.316 where: short stacking energy: -638.957 Base-Backbone interact. energy: -3.841 local terms energy: -568.935999 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -104.261 flat angles C4'-P-C4' energy: -117.539 flat angles P-C4'-P energy: -81.158 tors. eta vs tors. theta energy: -180.759 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -2081.988697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.988697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.772155 (E_RNA) where: Base-Base interactions energy: -1514.431 where: short stacking energy: -609.220 Base-Backbone interact. energy: -2.679 local terms energy: -572.662516 where: bonds (distance) C4'-P energy: -102.604 bonds (distance) P-C4' energy: -90.746 flat angles C4'-P-C4' energy: -110.776 flat angles P-C4'-P energy: -90.250 tors. eta vs tors. theta energy: -178.286 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2587.505079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.505079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.796995 (E_RNA) where: Base-Base interactions energy: -1840.562 where: short stacking energy: -769.279 Base-Backbone interact. energy: -1.200 local terms energy: -750.035630 where: bonds (distance) C4'-P energy: -132.760 bonds (distance) P-C4' energy: -116.858 flat angles C4'-P-C4' energy: -160.519 flat angles P-C4'-P energy: -110.493 tors. eta vs tors. theta energy: -229.405 Dist. restrs. and SS energy: 4.292 (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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2527.981416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.981416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.622556 (E_RNA) where: Base-Base interactions energy: -1806.563 where: short stacking energy: -750.609 Base-Backbone interact. energy: -0.345 local terms energy: -723.714379 where: bonds (distance) C4'-P energy: -123.648 bonds (distance) P-C4' energy: -124.998 flat angles C4'-P-C4' energy: -152.960 flat angles P-C4'-P energy: -105.684 tors. eta vs tors. theta energy: -216.425 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2450.410381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.410381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.066842 (E_RNA) where: Base-Base interactions energy: -1749.643 where: short stacking energy: -738.965 Base-Backbone interact. energy: -2.542 local terms energy: -701.882591 where: bonds (distance) C4'-P energy: -131.560 bonds (distance) P-C4' energy: -123.741 flat angles C4'-P-C4' energy: -144.344 flat angles P-C4'-P energy: -86.543 tors. eta vs tors. theta energy: -215.695 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2429.627144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.627144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.123165 (E_RNA) where: Base-Base interactions energy: -1749.054 where: short stacking energy: -732.025 Base-Backbone interact. energy: -3.385 local terms energy: -682.684086 where: bonds (distance) C4'-P energy: -116.580 bonds (distance) P-C4' energy: -119.437 flat angles C4'-P-C4' energy: -146.618 flat angles P-C4'-P energy: -85.058 tors. eta vs tors. theta energy: -214.990 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2342.758349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.758349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.792688 (E_RNA) where: Base-Base interactions energy: -1701.175 where: short stacking energy: -709.481 Base-Backbone interact. energy: 1.088 local terms energy: -645.705094 where: bonds (distance) C4'-P energy: -105.204 bonds (distance) P-C4' energy: -94.737 flat angles C4'-P-C4' energy: -157.036 flat angles P-C4'-P energy: -82.123 tors. eta vs tors. theta energy: -206.604 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2272.582371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.582371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.700653 (E_RNA) where: Base-Base interactions energy: -1641.506 where: short stacking energy: -664.849 Base-Backbone interact. energy: 0.116 local terms energy: -638.310631 where: bonds (distance) C4'-P energy: -109.436 bonds (distance) P-C4' energy: -109.013 flat angles C4'-P-C4' energy: -131.940 flat angles P-C4'-P energy: -94.950 tors. eta vs tors. theta energy: -192.972 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2250.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.525650 (E_RNA) where: Base-Base interactions energy: -1620.996 where: short stacking energy: -662.300 Base-Backbone interact. energy: -0.933 local terms energy: -632.597350 where: bonds (distance) C4'-P energy: -98.289 bonds (distance) P-C4' energy: -110.826 flat angles C4'-P-C4' energy: -141.337 flat angles P-C4'-P energy: -91.021 tors. eta vs tors. theta energy: -191.123 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2161.906851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.906851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.900670 (E_RNA) where: Base-Base interactions energy: -1585.690 where: short stacking energy: -643.241 Base-Backbone interact. energy: -2.539 local terms energy: -583.671499 where: bonds (distance) C4'-P energy: -77.438 bonds (distance) P-C4' energy: -108.529 flat angles C4'-P-C4' energy: -117.449 flat angles P-C4'-P energy: -85.430 tors. eta vs tors. theta energy: -194.826 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -2132.325516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.325516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.022975 (E_RNA) where: Base-Base interactions energy: -1535.752 where: short stacking energy: -609.976 Base-Backbone interact. energy: -3.889 local terms energy: -598.381562 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -101.002 flat angles C4'-P-C4' energy: -133.685 flat angles P-C4'-P energy: -86.666 tors. eta vs tors. theta energy: -166.500 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -2072.351760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.351760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.014511 (E_RNA) where: Base-Base interactions energy: -1491.246 where: short stacking energy: -622.278 Base-Backbone interact. energy: -0.991 local terms energy: -587.778284 where: bonds (distance) C4'-P energy: -83.403 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -125.489 flat angles P-C4'-P energy: -71.934 tors. eta vs tors. theta energy: -198.806 Dist. restrs. and SS energy: 7.663 (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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2558.197030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.197030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.156900 (E_RNA) where: Base-Base interactions energy: -1820.250 where: short stacking energy: -748.729 Base-Backbone interact. energy: -0.429 local terms energy: -740.478277 where: bonds (distance) C4'-P energy: -142.764 bonds (distance) P-C4' energy: -124.129 flat angles C4'-P-C4' energy: -158.103 flat angles P-C4'-P energy: -99.682 tors. eta vs tors. theta energy: -215.800 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2523.242471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.242471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.084660 (E_RNA) where: Base-Base interactions energy: -1815.123 where: short stacking energy: -739.573 Base-Backbone interact. energy: -1.820 local terms energy: -710.141148 where: bonds (distance) C4'-P energy: -127.341 bonds (distance) P-C4' energy: -134.097 flat angles C4'-P-C4' energy: -142.663 flat angles P-C4'-P energy: -87.198 tors. eta vs tors. theta energy: -218.843 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2481.673608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.673608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.681182 (E_RNA) where: Base-Base interactions energy: -1783.745 where: short stacking energy: -746.662 Base-Backbone interact. energy: -2.352 local terms energy: -699.583638 where: bonds (distance) C4'-P energy: -119.783 bonds (distance) P-C4' energy: -121.648 flat angles C4'-P-C4' energy: -154.091 flat angles P-C4'-P energy: -85.287 tors. eta vs tors. theta energy: -218.774 Dist. restrs. and SS energy: 4.008 (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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2430.262386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.262386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.307639 (E_RNA) where: Base-Base interactions energy: -1741.388 where: short stacking energy: -708.790 Base-Backbone interact. energy: 0.589 local terms energy: -693.507832 where: bonds (distance) C4'-P energy: -133.419 bonds (distance) P-C4' energy: -123.054 flat angles C4'-P-C4' energy: -129.812 flat angles P-C4'-P energy: -88.036 tors. eta vs tors. theta energy: -219.188 Dist. restrs. and SS energy: 4.045 (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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2362.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.215658 (E_RNA) where: Base-Base interactions energy: -1692.278 where: short stacking energy: -699.171 Base-Backbone interact. energy: -0.513 local terms energy: -673.424244 where: bonds (distance) C4'-P energy: -103.111 bonds (distance) P-C4' energy: -120.649 flat angles C4'-P-C4' energy: -149.108 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -211.537 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2315.449094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.449094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.027420 (E_RNA) where: Base-Base interactions energy: -1655.928 where: short stacking energy: -680.131 Base-Backbone interact. energy: -2.832 local terms energy: -659.267882 where: bonds (distance) C4'-P energy: -99.573 bonds (distance) P-C4' energy: -120.769 flat angles C4'-P-C4' energy: -138.878 flat angles P-C4'-P energy: -95.181 tors. eta vs tors. theta energy: -204.866 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2255.857053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.857053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.801680 (E_RNA) where: Base-Base interactions energy: -1652.519 where: short stacking energy: -670.076 Base-Backbone interact. energy: 1.695 local terms energy: -610.977705 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -113.776 flat angles C4'-P-C4' energy: -134.386 flat angles P-C4'-P energy: -77.926 tors. eta vs tors. theta energy: -194.150 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2156.228433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.228433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.916021 (E_RNA) where: Base-Base interactions energy: -1553.671 where: short stacking energy: -616.355 Base-Backbone interact. energy: -1.104 local terms energy: -610.141331 where: bonds (distance) C4'-P energy: -100.485 bonds (distance) P-C4' energy: -120.775 flat angles C4'-P-C4' energy: -127.599 flat angles P-C4'-P energy: -77.709 tors. eta vs tors. theta energy: -183.573 Dist. restrs. and SS energy: 8.688 (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: 444 Temperature: 1.300000 Total energy: -2159.698620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.698620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.753759 (E_RNA) where: Base-Base interactions energy: -1531.053 where: short stacking energy: -641.815 Base-Backbone interact. energy: -1.234 local terms energy: -630.467249 where: bonds (distance) C4'-P energy: -113.536 bonds (distance) P-C4' energy: -104.250 flat angles C4'-P-C4' energy: -122.327 flat angles P-C4'-P energy: -95.245 tors. eta vs tors. theta energy: -195.109 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -2069.915250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.915250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.665946 (E_RNA) where: Base-Base interactions energy: -1478.892 where: short stacking energy: -583.493 Base-Backbone interact. energy: -3.031 local terms energy: -591.742477 where: bonds (distance) C4'-P energy: -103.733 bonds (distance) P-C4' energy: -109.437 flat angles C4'-P-C4' energy: -118.093 flat angles P-C4'-P energy: -90.863 tors. eta vs tors. theta energy: -169.617 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2558.581544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.581544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.508996 (E_RNA) where: Base-Base interactions energy: -1825.518 where: short stacking energy: -740.990 Base-Backbone interact. energy: -5.682 local terms energy: -731.309068 where: bonds (distance) C4'-P energy: -126.465 bonds (distance) P-C4' energy: -134.859 flat angles C4'-P-C4' energy: -153.487 flat angles P-C4'-P energy: -103.275 tors. eta vs tors. theta energy: -213.224 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2522.634930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.634930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.152537 (E_RNA) where: Base-Base interactions energy: -1817.367 where: short stacking energy: -741.735 Base-Backbone interact. energy: 1.962 local terms energy: -709.748118 where: bonds (distance) C4'-P energy: -124.786 bonds (distance) P-C4' energy: -116.822 flat angles C4'-P-C4' energy: -140.748 flat angles P-C4'-P energy: -105.871 tors. eta vs tors. theta energy: -221.520 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2471.000059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.000059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.576100 (E_RNA) where: Base-Base interactions energy: -1768.846 where: short stacking energy: -747.966 Base-Backbone interact. energy: -1.300 local terms energy: -703.429912 where: bonds (distance) C4'-P energy: -121.141 bonds (distance) P-C4' energy: -111.495 flat angles C4'-P-C4' energy: -138.320 flat angles P-C4'-P energy: -111.956 tors. eta vs tors. theta energy: -220.518 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2423.536291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.536291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.481911 (E_RNA) where: Base-Base interactions energy: -1738.444 where: short stacking energy: -713.984 Base-Backbone interact. energy: -1.586 local terms energy: -686.452196 where: bonds (distance) C4'-P energy: -121.502 bonds (distance) P-C4' energy: -120.772 flat angles C4'-P-C4' energy: -140.676 flat angles P-C4'-P energy: -90.563 tors. eta vs tors. theta energy: -212.938 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2361.534783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.534783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.409259 (E_RNA) where: Base-Base interactions energy: -1696.655 where: short stacking energy: -690.038 Base-Backbone interact. energy: -1.546 local terms energy: -669.208949 where: bonds (distance) C4'-P energy: -109.955 bonds (distance) P-C4' energy: -127.775 flat angles C4'-P-C4' energy: -133.703 flat angles P-C4'-P energy: -100.708 tors. eta vs tors. theta energy: -197.068 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2284.934582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.934582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.436938 (E_RNA) where: Base-Base interactions energy: -1631.185 where: short stacking energy: -703.450 Base-Backbone interact. energy: -2.736 local terms energy: -655.516044 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -121.217 flat angles C4'-P-C4' energy: -134.382 flat angles P-C4'-P energy: -88.689 tors. eta vs tors. theta energy: -196.615 Dist. restrs. and SS energy: 4.502 (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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2283.643214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.643214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.736127 (E_RNA) where: Base-Base interactions energy: -1673.507 where: short stacking energy: -691.983 Base-Backbone interact. energy: 7.103 local terms energy: -624.331752 where: bonds (distance) C4'-P energy: -122.683 bonds (distance) P-C4' energy: -95.423 flat angles C4'-P-C4' energy: -138.810 flat angles P-C4'-P energy: -69.048 tors. eta vs tors. theta energy: -198.367 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2185.682633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.682633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.207675 (E_RNA) where: Base-Base interactions energy: -1591.687 where: short stacking energy: -677.207 Base-Backbone interact. energy: 0.529 local terms energy: -599.049384 where: bonds (distance) C4'-P energy: -88.489 bonds (distance) P-C4' energy: -114.976 flat angles C4'-P-C4' energy: -136.781 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -192.123 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -2145.221380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.375190 (E_RNA) where: Base-Base interactions energy: -1556.177 where: short stacking energy: -620.959 Base-Backbone interact. energy: -2.690 local terms energy: -588.508379 where: bonds (distance) C4'-P energy: -89.670 bonds (distance) P-C4' energy: -113.710 flat angles C4'-P-C4' energy: -119.927 flat angles P-C4'-P energy: -83.452 tors. eta vs tors. theta energy: -181.750 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -2125.090194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.090194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.540615 (E_RNA) where: Base-Base interactions energy: -1541.710 where: short stacking energy: -615.959 Base-Backbone interact. energy: -1.924 local terms energy: -586.906397 where: bonds (distance) C4'-P energy: -110.447 bonds (distance) P-C4' energy: -88.524 flat angles C4'-P-C4' energy: -125.777 flat angles P-C4'-P energy: -74.182 tors. eta vs tors. theta energy: -187.976 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2567.990813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.990813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.827267 (E_RNA) where: Base-Base interactions energy: -1835.468 where: short stacking energy: -754.194 Base-Backbone interact. energy: -2.238 local terms energy: -733.121353 where: bonds (distance) C4'-P energy: -121.275 bonds (distance) P-C4' energy: -129.592 flat angles C4'-P-C4' energy: -156.819 flat angles P-C4'-P energy: -104.889 tors. eta vs tors. theta energy: -220.545 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2524.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.042014 (E_RNA) where: Base-Base interactions energy: -1834.975 where: short stacking energy: -733.543 Base-Backbone interact. energy: -0.785 local terms energy: -691.282374 where: bonds (distance) C4'-P energy: -126.799 bonds (distance) P-C4' energy: -121.555 flat angles C4'-P-C4' energy: -145.046 flat angles P-C4'-P energy: -85.343 tors. eta vs tors. theta energy: -212.540 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2477.699551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.699551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.137378 (E_RNA) where: Base-Base interactions energy: -1764.271 where: short stacking energy: -738.184 Base-Backbone interact. energy: -3.659 local terms energy: -713.207131 where: bonds (distance) C4'-P energy: -119.560 bonds (distance) P-C4' energy: -132.476 flat angles C4'-P-C4' energy: -151.934 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -211.290 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2438.595426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.595426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.137785 (E_RNA) where: Base-Base interactions energy: -1766.586 where: short stacking energy: -732.047 Base-Backbone interact. energy: -3.843 local terms energy: -671.709191 where: bonds (distance) C4'-P energy: -93.709 bonds (distance) P-C4' energy: -125.861 flat angles C4'-P-C4' energy: -135.711 flat angles P-C4'-P energy: -94.030 tors. eta vs tors. theta energy: -222.398 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2343.607995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.607995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.249273 (E_RNA) where: Base-Base interactions energy: -1685.357 where: short stacking energy: -682.645 Base-Backbone interact. energy: -2.605 local terms energy: -659.287457 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -110.871 flat angles C4'-P-C4' energy: -146.810 flat angles P-C4'-P energy: -94.868 tors. eta vs tors. theta energy: -208.350 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2310.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.029230 (E_RNA) where: Base-Base interactions energy: -1659.977 where: short stacking energy: -681.108 Base-Backbone interact. energy: -2.814 local terms energy: -652.238473 where: bonds (distance) C4'-P energy: -117.674 bonds (distance) P-C4' energy: -121.223 flat angles C4'-P-C4' energy: -132.715 flat angles P-C4'-P energy: -76.573 tors. eta vs tors. theta energy: -204.052 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2298.387537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.387537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.723351 (E_RNA) where: Base-Base interactions energy: -1675.632 where: short stacking energy: -656.289 Base-Backbone interact. energy: -2.680 local terms energy: -624.411450 where: bonds (distance) C4'-P energy: -110.074 bonds (distance) P-C4' energy: -106.636 flat angles C4'-P-C4' energy: -128.077 flat angles P-C4'-P energy: -93.773 tors. eta vs tors. theta energy: -185.852 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2152.071199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.071199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.242228 (E_RNA) where: Base-Base interactions energy: -1555.811 where: short stacking energy: -635.320 Base-Backbone interact. energy: -1.207 local terms energy: -603.224737 where: bonds (distance) C4'-P energy: -82.126 bonds (distance) P-C4' energy: -101.752 flat angles C4'-P-C4' energy: -138.172 flat angles P-C4'-P energy: -91.846 tors. eta vs tors. theta energy: -189.329 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -2155.025601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.502025 (E_RNA) where: Base-Base interactions energy: -1555.990 where: short stacking energy: -614.695 Base-Backbone interact. energy: 1.327 local terms energy: -604.838526 where: bonds (distance) C4'-P energy: -98.558 bonds (distance) P-C4' energy: -95.628 flat angles C4'-P-C4' energy: -127.268 flat angles P-C4'-P energy: -95.581 tors. eta vs tors. theta energy: -187.804 Dist. restrs. and SS energy: 4.476 (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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -2067.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.600857 (E_RNA) where: Base-Base interactions energy: -1502.594 where: short stacking energy: -593.813 Base-Backbone interact. energy: -0.811 local terms energy: -567.195007 where: bonds (distance) C4'-P energy: -106.189 bonds (distance) P-C4' energy: -100.482 flat angles C4'-P-C4' energy: -108.978 flat angles P-C4'-P energy: -69.868 tors. eta vs tors. theta energy: -181.679 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2586.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.555372 (E_RNA) where: Base-Base interactions energy: -1855.775 where: short stacking energy: -746.287 Base-Backbone interact. energy: -0.346 local terms energy: -733.434363 where: bonds (distance) C4'-P energy: -127.301 bonds (distance) P-C4' energy: -143.253 flat angles C4'-P-C4' energy: -147.227 flat angles P-C4'-P energy: -100.092 tors. eta vs tors. theta energy: -215.561 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2539.285131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.285131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.620372 (E_RNA) where: Base-Base interactions energy: -1798.983 where: short stacking energy: -728.919 Base-Backbone interact. energy: -3.445 local terms energy: -739.192718 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -127.158 flat angles C4'-P-C4' energy: -152.586 flat angles P-C4'-P energy: -115.846 tors. eta vs tors. theta energy: -214.167 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2457.260578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.726443 (E_RNA) where: Base-Base interactions energy: -1747.899 where: short stacking energy: -726.534 Base-Backbone interact. energy: -0.980 local terms energy: -711.847475 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -127.474 flat angles C4'-P-C4' energy: -144.829 flat angles P-C4'-P energy: -100.309 tors. eta vs tors. theta energy: -209.545 Dist. restrs. and SS energy: 3.466 (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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2427.382323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.382323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.977616 (E_RNA) where: Base-Base interactions energy: -1736.340 where: short stacking energy: -711.453 Base-Backbone interact. energy: -4.310 local terms energy: -689.327536 where: bonds (distance) C4'-P energy: -124.058 bonds (distance) P-C4' energy: -125.123 flat angles C4'-P-C4' energy: -139.474 flat angles P-C4'-P energy: -89.757 tors. eta vs tors. theta energy: -210.916 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2355.232086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.232086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.167093 (E_RNA) where: Base-Base interactions energy: -1679.753 where: short stacking energy: -692.391 Base-Backbone interact. energy: -2.330 local terms energy: -676.084672 where: bonds (distance) C4'-P energy: -124.316 bonds (distance) P-C4' energy: -124.968 flat angles C4'-P-C4' energy: -140.522 flat angles P-C4'-P energy: -76.755 tors. eta vs tors. theta energy: -209.524 Dist. restrs. and SS energy: 2.935 (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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2310.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.129141 (E_RNA) where: Base-Base interactions energy: -1662.222 where: short stacking energy: -679.305 Base-Backbone interact. energy: -1.399 local terms energy: -651.508253 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -119.257 flat angles C4'-P-C4' energy: -122.017 flat angles P-C4'-P energy: -87.350 tors. eta vs tors. theta energy: -195.521 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2235.833112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.833112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.706798 (E_RNA) where: Base-Base interactions energy: -1618.273 where: short stacking energy: -660.558 Base-Backbone interact. energy: -2.237 local terms energy: -621.195932 where: bonds (distance) C4'-P energy: -100.335 bonds (distance) P-C4' energy: -111.193 flat angles C4'-P-C4' energy: -131.117 flat angles P-C4'-P energy: -87.929 tors. eta vs tors. theta energy: -190.621 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2158.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.686403 (E_RNA) where: Base-Base interactions energy: -1541.594 where: short stacking energy: -639.002 Base-Backbone interact. energy: 5.188 local terms energy: -631.280310 where: bonds (distance) C4'-P energy: -109.956 bonds (distance) P-C4' energy: -113.214 flat angles C4'-P-C4' energy: -130.494 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -185.479 Dist. restrs. and SS energy: 9.121 (S_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: 447 Temperature: 1.300000 Total energy: -2112.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.497896 (E_RNA) where: Base-Base interactions energy: -1543.193 where: short stacking energy: -612.239 Base-Backbone interact. energy: -0.673 local terms energy: -571.631069 where: bonds (distance) C4'-P energy: -91.432 bonds (distance) P-C4' energy: -95.885 flat angles C4'-P-C4' energy: -124.048 flat angles P-C4'-P energy: -79.831 tors. eta vs tors. theta energy: -180.434 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -2075.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.680282 (E_RNA) where: Base-Base interactions energy: -1504.664 where: short stacking energy: -617.926 Base-Backbone interact. energy: -0.549 local terms energy: -579.467683 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -92.980 flat angles C4'-P-C4' energy: -111.961 flat angles P-C4'-P energy: -72.512 tors. eta vs tors. theta energy: -189.181 Dist. restrs. and SS energy: 8.798 (S_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: 448 Temperature: 0.900000 Total energy: -2567.893429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.893429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.920798 (E_RNA) where: Base-Base interactions energy: -1828.981 where: short stacking energy: -750.326 Base-Backbone interact. energy: -0.446 local terms energy: -740.493867 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -137.160 flat angles C4'-P-C4' energy: -162.431 flat angles P-C4'-P energy: -94.983 tors. eta vs tors. theta energy: -224.321 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2520.405099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.405099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.982416 (E_RNA) where: Base-Base interactions energy: -1792.547 where: short stacking energy: -735.978 Base-Backbone interact. energy: 1.788 local terms energy: -733.224114 where: bonds (distance) C4'-P energy: -119.329 bonds (distance) P-C4' energy: -128.790 flat angles C4'-P-C4' energy: -160.818 flat angles P-C4'-P energy: -111.976 tors. eta vs tors. theta energy: -212.311 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2457.475894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.475894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.852005 (E_RNA) where: Base-Base interactions energy: -1755.505 where: short stacking energy: -728.327 Base-Backbone interact. energy: 0.095 local terms energy: -704.442346 where: bonds (distance) C4'-P energy: -118.667 bonds (distance) P-C4' energy: -117.868 flat angles C4'-P-C4' energy: -152.313 flat angles P-C4'-P energy: -97.074 tors. eta vs tors. theta energy: -218.521 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2411.211768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.211768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.625116 (E_RNA) where: Base-Base interactions energy: -1736.020 where: short stacking energy: -726.413 Base-Backbone interact. energy: -3.108 local terms energy: -675.496746 where: bonds (distance) C4'-P energy: -114.696 bonds (distance) P-C4' energy: -117.280 flat angles C4'-P-C4' energy: -150.279 flat angles P-C4'-P energy: -85.690 tors. eta vs tors. theta energy: -207.552 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2370.807400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.807400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.046682 (E_RNA) where: Base-Base interactions energy: -1730.151 where: short stacking energy: -728.204 Base-Backbone interact. energy: -0.558 local terms energy: -642.337962 where: bonds (distance) C4'-P energy: -107.841 bonds (distance) P-C4' energy: -117.254 flat angles C4'-P-C4' energy: -125.758 flat angles P-C4'-P energy: -79.883 tors. eta vs tors. theta energy: -211.602 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2329.950776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.950776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.380720 (E_RNA) where: Base-Base interactions energy: -1647.757 where: short stacking energy: -682.550 Base-Backbone interact. energy: -2.859 local terms energy: -688.765061 where: bonds (distance) C4'-P energy: -120.392 bonds (distance) P-C4' energy: -117.762 flat angles C4'-P-C4' energy: -148.445 flat angles P-C4'-P energy: -96.367 tors. eta vs tors. theta energy: -205.800 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2241.070422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.070422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.939301 (E_RNA) where: Base-Base interactions energy: -1587.480 where: short stacking energy: -659.769 Base-Backbone interact. energy: -0.692 local terms energy: -657.767299 where: bonds (distance) C4'-P energy: -127.205 bonds (distance) P-C4' energy: -108.322 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -96.631 tors. eta vs tors. theta energy: -187.969 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2239.367751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.367751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.354192 (E_RNA) where: Base-Base interactions energy: -1620.069 where: short stacking energy: -667.657 Base-Backbone interact. energy: 0.010 local terms energy: -623.294975 where: bonds (distance) C4'-P energy: -108.283 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -146.828 flat angles P-C4'-P energy: -82.978 tors. eta vs tors. theta energy: -211.572 Dist. restrs. and SS energy: 3.986 (S_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: 448 Temperature: 1.300000 Total energy: -2134.947064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.947064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.358836 (E_RNA) where: Base-Base interactions energy: -1551.961 where: short stacking energy: -627.549 Base-Backbone interact. energy: -1.176 local terms energy: -588.222238 where: bonds (distance) C4'-P energy: -107.080 bonds (distance) P-C4' energy: -99.260 flat angles C4'-P-C4' energy: -117.328 flat angles P-C4'-P energy: -83.336 tors. eta vs tors. theta energy: -181.217 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -2078.675754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.675754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.211047 (E_RNA) where: Base-Base interactions energy: -1495.518 where: short stacking energy: -596.459 Base-Backbone interact. energy: -1.413 local terms energy: -590.279563 where: bonds (distance) C4'-P energy: -104.215 bonds (distance) P-C4' energy: -116.582 flat angles C4'-P-C4' energy: -120.145 flat angles P-C4'-P energy: -66.748 tors. eta vs tors. theta energy: -182.590 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2610.727394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.727394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.498598 (E_RNA) where: Base-Base interactions energy: -1874.164 where: short stacking energy: -769.443 Base-Backbone interact. energy: -2.550 local terms energy: -736.784938 where: bonds (distance) C4'-P energy: -119.521 bonds (distance) P-C4' energy: -144.308 flat angles C4'-P-C4' energy: -151.382 flat angles P-C4'-P energy: -96.805 tors. eta vs tors. theta energy: -224.768 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: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2520.262252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.262252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.885548 (E_RNA) where: Base-Base interactions energy: -1797.394 where: short stacking energy: -750.860 Base-Backbone interact. energy: -2.999 local terms energy: -722.492444 where: bonds (distance) C4'-P energy: -131.386 bonds (distance) P-C4' energy: -133.507 flat angles C4'-P-C4' energy: -148.594 flat angles P-C4'-P energy: -95.665 tors. eta vs tors. theta energy: -213.341 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2468.322540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.322540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.843008 (E_RNA) where: Base-Base interactions energy: -1781.637 where: short stacking energy: -737.974 Base-Backbone interact. energy: -4.111 local terms energy: -684.095084 where: bonds (distance) C4'-P energy: -112.524 bonds (distance) P-C4' energy: -121.659 flat angles C4'-P-C4' energy: -150.000 flat angles P-C4'-P energy: -90.570 tors. eta vs tors. theta energy: -209.342 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2432.450241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.450241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.493905 (E_RNA) where: Base-Base interactions energy: -1738.772 where: short stacking energy: -733.846 Base-Backbone interact. energy: -2.904 local terms energy: -692.818437 where: bonds (distance) C4'-P energy: -126.542 bonds (distance) P-C4' energy: -121.161 flat angles C4'-P-C4' energy: -143.872 flat angles P-C4'-P energy: -89.116 tors. eta vs tors. theta energy: -212.127 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2318.620965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.620965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.708709 (E_RNA) where: Base-Base interactions energy: -1668.392 where: short stacking energy: -680.916 Base-Backbone interact. energy: -3.850 local terms energy: -648.466258 where: bonds (distance) C4'-P energy: -106.990 bonds (distance) P-C4' energy: -120.231 flat angles C4'-P-C4' energy: -140.756 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -200.473 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2326.654844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.654844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.374740 (E_RNA) where: Base-Base interactions energy: -1689.303 where: short stacking energy: -699.151 Base-Backbone interact. energy: -2.296 local terms energy: -642.775907 where: bonds (distance) C4'-P energy: -98.919 bonds (distance) P-C4' energy: -110.016 flat angles C4'-P-C4' energy: -150.234 flat angles P-C4'-P energy: -78.823 tors. eta vs tors. theta energy: -204.784 Dist. restrs. and SS energy: 7.720 (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: 449 Temperature: 1.200000 Total energy: -2219.774609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.774609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.176027 (E_RNA) where: Base-Base interactions energy: -1608.534 where: short stacking energy: -643.405 Base-Backbone interact. energy: 0.458 local terms energy: -620.099896 where: bonds (distance) C4'-P energy: -115.808 bonds (distance) P-C4' energy: -92.798 flat angles C4'-P-C4' energy: -123.338 flat angles P-C4'-P energy: -96.225 tors. eta vs tors. theta energy: -191.930 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: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2244.696012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.696012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.427257 (E_RNA) where: Base-Base interactions energy: -1605.876 where: short stacking energy: -679.372 Base-Backbone interact. energy: -2.175 local terms energy: -641.376241 where: bonds (distance) C4'-P energy: -109.975 bonds (distance) P-C4' energy: -117.431 flat angles C4'-P-C4' energy: -133.397 flat angles P-C4'-P energy: -74.320 tors. eta vs tors. theta energy: -206.254 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2083.886330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.886330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.649459 (E_RNA) where: Base-Base interactions energy: -1510.391 where: short stacking energy: -632.252 Base-Backbone interact. energy: -2.622 local terms energy: -578.637060 where: bonds (distance) C4'-P energy: -94.485 bonds (distance) P-C4' energy: -104.325 flat angles C4'-P-C4' energy: -131.493 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -188.067 Dist. restrs. and SS energy: 7.763 (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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -2084.848530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.848530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.668336 (E_RNA) where: Base-Base interactions energy: -1520.810 where: short stacking energy: -607.136 Base-Backbone interact. energy: -0.752 local terms energy: -569.106720 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -98.506 flat angles C4'-P-C4' energy: -122.100 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -193.511 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2572.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.043720 (E_RNA) where: Base-Base interactions energy: -1847.297 where: short stacking energy: -764.666 Base-Backbone interact. energy: -2.204 local terms energy: -726.541982 where: bonds (distance) C4'-P energy: -119.815 bonds (distance) P-C4' energy: -127.221 flat angles C4'-P-C4' energy: -151.131 flat angles P-C4'-P energy: -110.078 tors. eta vs tors. theta energy: -218.297 Dist. restrs. and SS energy: 3.330 (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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2518.307707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.307707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.585101 (E_RNA) where: Base-Base interactions energy: -1816.454 where: short stacking energy: -755.989 Base-Backbone interact. energy: -1.225 local terms energy: -702.906211 where: bonds (distance) C4'-P energy: -122.075 bonds (distance) P-C4' energy: -122.390 flat angles C4'-P-C4' energy: -149.223 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -221.309 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2472.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.293389 (E_RNA) where: Base-Base interactions energy: -1744.474 where: short stacking energy: -736.247 Base-Backbone interact. energy: -2.946 local terms energy: -726.872713 where: bonds (distance) C4'-P energy: -127.991 bonds (distance) P-C4' energy: -123.518 flat angles C4'-P-C4' energy: -156.040 flat angles P-C4'-P energy: -100.388 tors. eta vs tors. theta energy: -218.934 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2429.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.125120 (E_RNA) where: Base-Base interactions energy: -1752.093 where: short stacking energy: -720.984 Base-Backbone interact. energy: -1.651 local terms energy: -680.380854 where: bonds (distance) C4'-P energy: -125.433 bonds (distance) P-C4' energy: -119.032 flat angles C4'-P-C4' energy: -142.648 flat angles P-C4'-P energy: -95.385 tors. eta vs tors. theta energy: -197.883 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2345.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.168367 (E_RNA) where: Base-Base interactions energy: -1694.047 where: short stacking energy: -708.227 Base-Backbone interact. energy: -0.189 local terms energy: -654.932319 where: bonds (distance) C4'-P energy: -118.373 bonds (distance) P-C4' energy: -136.110 flat angles C4'-P-C4' energy: -127.323 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -196.718 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2317.358976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.358976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.688966 (E_RNA) where: Base-Base interactions energy: -1662.165 where: short stacking energy: -684.390 Base-Backbone interact. energy: -2.948 local terms energy: -661.575416 where: bonds (distance) C4'-P energy: -114.221 bonds (distance) P-C4' energy: -125.166 flat angles C4'-P-C4' energy: -123.858 flat angles P-C4'-P energy: -94.792 tors. eta vs tors. theta energy: -203.538 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2219.228807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.228807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.760246 (E_RNA) where: Base-Base interactions energy: -1583.440 where: short stacking energy: -650.360 Base-Backbone interact. energy: -1.609 local terms energy: -636.711463 where: bonds (distance) C4'-P energy: -100.212 bonds (distance) P-C4' energy: -122.302 flat angles C4'-P-C4' energy: -137.090 flat angles P-C4'-P energy: -92.480 tors. eta vs tors. theta energy: -184.627 Dist. restrs. and SS energy: 2.531 (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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2199.891448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.891448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.986531 (E_RNA) where: Base-Base interactions energy: -1590.086 where: short stacking energy: -625.282 Base-Backbone interact. energy: 1.548 local terms energy: -618.449011 where: bonds (distance) C4'-P energy: -96.549 bonds (distance) P-C4' energy: -106.909 flat angles C4'-P-C4' energy: -139.033 flat angles P-C4'-P energy: -80.185 tors. eta vs tors. theta energy: -195.772 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -2107.264345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.264345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.447661 (E_RNA) where: Base-Base interactions energy: -1516.631 where: short stacking energy: -616.285 Base-Backbone interact. energy: -1.154 local terms energy: -598.662832 where: bonds (distance) C4'-P energy: -98.711 bonds (distance) P-C4' energy: -100.023 flat angles C4'-P-C4' energy: -134.931 flat angles P-C4'-P energy: -77.873 tors. eta vs tors. theta energy: -187.125 Dist. restrs. and SS energy: 9.183 (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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -2083.780247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.780247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.454489 (E_RNA) where: Base-Base interactions energy: -1512.678 where: short stacking energy: -611.892 Base-Backbone interact. energy: -2.649 local terms energy: -575.127437 where: bonds (distance) C4'-P energy: -91.991 bonds (distance) P-C4' energy: -99.657 flat angles C4'-P-C4' energy: -115.958 flat angles P-C4'-P energy: -90.985 tors. eta vs tors. theta energy: -176.538 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2565.908228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.908228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.097795 (E_RNA) where: Base-Base interactions energy: -1838.033 where: short stacking energy: -768.834 Base-Backbone interact. energy: -0.140 local terms energy: -730.924799 where: bonds (distance) C4'-P energy: -121.405 bonds (distance) P-C4' energy: -133.410 flat angles C4'-P-C4' energy: -153.666 flat angles P-C4'-P energy: -101.804 tors. eta vs tors. theta energy: -220.639 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2516.618323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.618323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.087447 (E_RNA) where: Base-Base interactions energy: -1783.980 where: short stacking energy: -749.366 Base-Backbone interact. energy: -2.712 local terms energy: -731.395493 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -121.299 flat angles C4'-P-C4' energy: -147.514 flat angles P-C4'-P energy: -116.454 tors. eta vs tors. theta energy: -219.238 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2482.282587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.282587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.072453 (E_RNA) where: Base-Base interactions energy: -1811.603 where: short stacking energy: -753.727 Base-Backbone interact. energy: -2.085 local terms energy: -673.384474 where: bonds (distance) C4'-P energy: -110.073 bonds (distance) P-C4' energy: -119.742 flat angles C4'-P-C4' energy: -136.913 flat angles P-C4'-P energy: -83.998 tors. eta vs tors. theta energy: -222.658 Dist. restrs. and SS energy: 4.790 (S_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: 451 Temperature: 1.050000 Total energy: -2383.307475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.307475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.928242 (E_RNA) where: Base-Base interactions energy: -1719.074 where: short stacking energy: -711.574 Base-Backbone interact. energy: -3.429 local terms energy: -664.426003 where: bonds (distance) C4'-P energy: -124.517 bonds (distance) P-C4' energy: -100.171 flat angles C4'-P-C4' energy: -136.470 flat angles P-C4'-P energy: -100.520 tors. eta vs tors. theta energy: -202.747 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2391.877609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.877609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.867326 (E_RNA) where: Base-Base interactions energy: -1727.044 where: short stacking energy: -712.594 Base-Backbone interact. energy: 2.244 local terms energy: -669.067945 where: bonds (distance) C4'-P energy: -102.283 bonds (distance) P-C4' energy: -122.299 flat angles C4'-P-C4' energy: -144.295 flat angles P-C4'-P energy: -90.908 tors. eta vs tors. theta energy: -209.283 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2315.631885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.631885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.275447 (E_RNA) where: Base-Base interactions energy: -1650.141 where: short stacking energy: -699.493 Base-Backbone interact. energy: -1.076 local terms energy: -671.058650 where: bonds (distance) C4'-P energy: -126.582 bonds (distance) P-C4' energy: -116.770 flat angles C4'-P-C4' energy: -144.511 flat angles P-C4'-P energy: -74.997 tors. eta vs tors. theta energy: -208.197 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2255.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.000669 (E_RNA) where: Base-Base interactions energy: -1635.631 where: short stacking energy: -658.429 Base-Backbone interact. energy: -2.492 local terms energy: -621.877598 where: bonds (distance) C4'-P energy: -98.767 bonds (distance) P-C4' energy: -104.629 flat angles C4'-P-C4' energy: -126.897 flat angles P-C4'-P energy: -93.561 tors. eta vs tors. theta energy: -198.022 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2191.770138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.770138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.535976 (E_RNA) where: Base-Base interactions energy: -1593.064 where: short stacking energy: -658.005 Base-Backbone interact. energy: -2.960 local terms energy: -607.512298 where: bonds (distance) C4'-P energy: -114.514 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -136.205 flat angles P-C4'-P energy: -87.716 tors. eta vs tors. theta energy: -189.500 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -2141.920808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.920808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.746572 (E_RNA) where: Base-Base interactions energy: -1562.527 where: short stacking energy: -635.916 Base-Backbone interact. energy: -2.923 local terms energy: -581.296692 where: bonds (distance) C4'-P energy: -97.093 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -142.992 flat angles P-C4'-P energy: -84.704 tors. eta vs tors. theta energy: -189.715 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -2044.443283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.443283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.647216 (E_RNA) where: Base-Base interactions energy: -1490.420 where: short stacking energy: -586.422 Base-Backbone interact. energy: 0.537 local terms energy: -560.763836 where: bonds (distance) C4'-P energy: -89.690 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -139.797 flat angles P-C4'-P energy: -76.457 tors. eta vs tors. theta energy: -181.487 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2573.069833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.069833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.128961 (E_RNA) where: Base-Base interactions energy: -1813.650 where: short stacking energy: -761.121 Base-Backbone interact. energy: -1.731 local terms energy: -759.747818 where: bonds (distance) C4'-P energy: -129.359 bonds (distance) P-C4' energy: -136.884 flat angles C4'-P-C4' energy: -157.887 flat angles P-C4'-P energy: -112.241 tors. eta vs tors. theta energy: -223.376 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: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2530.593595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.593595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.651344 (E_RNA) where: Base-Base interactions energy: -1805.903 where: short stacking energy: -737.843 Base-Backbone interact. energy: -2.549 local terms energy: -724.198826 where: bonds (distance) C4'-P energy: -116.569 bonds (distance) P-C4' energy: -128.928 flat angles C4'-P-C4' energy: -154.516 flat angles P-C4'-P energy: -99.401 tors. eta vs tors. theta energy: -224.785 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2485.687301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.687301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.383961 (E_RNA) where: Base-Base interactions energy: -1782.206 where: short stacking energy: -721.378 Base-Backbone interact. energy: -3.457 local terms energy: -702.721455 where: bonds (distance) C4'-P energy: -116.977 bonds (distance) P-C4' energy: -124.617 flat angles C4'-P-C4' energy: -145.508 flat angles P-C4'-P energy: -103.320 tors. eta vs tors. theta energy: -212.299 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2397.466322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.466322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.219108 (E_RNA) where: Base-Base interactions energy: -1718.825 where: short stacking energy: -700.019 Base-Backbone interact. energy: 2.571 local terms energy: -685.964594 where: bonds (distance) C4'-P energy: -130.949 bonds (distance) P-C4' energy: -116.229 flat angles C4'-P-C4' energy: -147.565 flat angles P-C4'-P energy: -85.387 tors. eta vs tors. theta energy: -205.835 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2377.923842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.923842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.131007 (E_RNA) where: Base-Base interactions energy: -1713.859 where: short stacking energy: -694.520 Base-Backbone interact. energy: 0.189 local terms energy: -666.460841 where: bonds (distance) C4'-P energy: -103.840 bonds (distance) P-C4' energy: -112.239 flat angles C4'-P-C4' energy: -140.185 flat angles P-C4'-P energy: -97.190 tors. eta vs tors. theta energy: -213.006 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2344.503784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.503784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.490058 (E_RNA) where: Base-Base interactions energy: -1699.151 where: short stacking energy: -689.672 Base-Backbone interact. energy: -0.234 local terms energy: -649.105495 where: bonds (distance) C4'-P energy: -114.433 bonds (distance) P-C4' energy: -112.755 flat angles C4'-P-C4' energy: -142.740 flat angles P-C4'-P energy: -78.785 tors. eta vs tors. theta energy: -200.393 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2241.058348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.058348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.105032 (E_RNA) where: Base-Base interactions energy: -1608.789 where: short stacking energy: -652.455 Base-Backbone interact. energy: -0.370 local terms energy: -636.946184 where: bonds (distance) C4'-P energy: -89.806 bonds (distance) P-C4' energy: -112.058 flat angles C4'-P-C4' energy: -144.008 flat angles P-C4'-P energy: -88.498 tors. eta vs tors. theta energy: -202.576 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2206.280338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.280338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.236758 (E_RNA) where: Base-Base interactions energy: -1579.361 where: short stacking energy: -635.669 Base-Backbone interact. energy: -1.610 local terms energy: -628.265907 where: bonds (distance) C4'-P energy: -107.792 bonds (distance) P-C4' energy: -109.795 flat angles C4'-P-C4' energy: -129.359 flat angles P-C4'-P energy: -88.462 tors. eta vs tors. theta energy: -192.857 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -2110.113366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.113366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.466084 (E_RNA) where: Base-Base interactions energy: -1520.486 where: short stacking energy: -610.726 Base-Backbone interact. energy: 1.906 local terms energy: -598.886167 where: bonds (distance) C4'-P energy: -112.591 bonds (distance) P-C4' energy: -107.473 flat angles C4'-P-C4' energy: -125.591 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -193.329 Dist. restrs. and SS energy: 7.353 (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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -2060.365709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.365709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.721232 (E_RNA) where: Base-Base interactions energy: -1472.997 where: short stacking energy: -591.631 Base-Backbone interact. energy: -1.514 local terms energy: -592.210443 where: bonds (distance) C4'-P energy: -108.895 bonds (distance) P-C4' energy: -93.926 flat angles C4'-P-C4' energy: -121.116 flat angles P-C4'-P energy: -89.820 tors. eta vs tors. theta energy: -178.454 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2571.277903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.277903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.714152 (E_RNA) where: Base-Base interactions energy: -1850.558 where: short stacking energy: -757.181 Base-Backbone interact. energy: -1.141 local terms energy: -722.014554 where: bonds (distance) C4'-P energy: -126.489 bonds (distance) P-C4' energy: -124.522 flat angles C4'-P-C4' energy: -147.766 flat angles P-C4'-P energy: -103.105 tors. eta vs tors. theta energy: -220.131 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2519.831841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.831841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.454517 (E_RNA) where: Base-Base interactions energy: -1815.559 where: short stacking energy: -745.830 Base-Backbone interact. energy: -0.486 local terms energy: -708.410139 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -123.083 flat angles C4'-P-C4' energy: -150.954 flat angles P-C4'-P energy: -89.539 tors. eta vs tors. theta energy: -213.198 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2484.373686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.373686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.472027 (E_RNA) where: Base-Base interactions energy: -1787.255 where: short stacking energy: -725.550 Base-Backbone interact. energy: -4.159 local terms energy: -695.057619 where: bonds (distance) C4'-P energy: -107.277 bonds (distance) P-C4' energy: -125.207 flat angles C4'-P-C4' energy: -151.724 flat angles P-C4'-P energy: -97.696 tors. eta vs tors. theta energy: -213.153 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2419.174097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.174097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.294877 (E_RNA) where: Base-Base interactions energy: -1740.435 where: short stacking energy: -714.188 Base-Backbone interact. energy: -0.199 local terms energy: -681.661122 where: bonds (distance) C4'-P energy: -106.198 bonds (distance) P-C4' energy: -114.982 flat angles C4'-P-C4' energy: -148.529 flat angles P-C4'-P energy: -89.999 tors. eta vs tors. theta energy: -221.953 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2355.662197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.662197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.008914 (E_RNA) where: Base-Base interactions energy: -1674.955 where: short stacking energy: -687.095 Base-Backbone interact. energy: -0.234 local terms energy: -681.819996 where: bonds (distance) C4'-P energy: -103.547 bonds (distance) P-C4' energy: -121.782 flat angles C4'-P-C4' energy: -144.583 flat angles P-C4'-P energy: -102.997 tors. eta vs tors. theta energy: -208.911 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2305.546980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.546980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.468625 (E_RNA) where: Base-Base interactions energy: -1665.877 where: short stacking energy: -687.912 Base-Backbone interact. energy: -1.277 local terms energy: -647.314167 where: bonds (distance) C4'-P energy: -111.393 bonds (distance) P-C4' energy: -109.605 flat angles C4'-P-C4' energy: -149.672 flat angles P-C4'-P energy: -79.812 tors. eta vs tors. theta energy: -196.831 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2243.860763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.860763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.227272 (E_RNA) where: Base-Base interactions energy: -1641.761 where: short stacking energy: -667.657 Base-Backbone interact. energy: -0.308 local terms energy: -609.158135 where: bonds (distance) C4'-P energy: -97.272 bonds (distance) P-C4' energy: -103.050 flat angles C4'-P-C4' energy: -130.411 flat angles P-C4'-P energy: -75.176 tors. eta vs tors. theta energy: -203.249 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2200.901138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.901138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.514456 (E_RNA) where: Base-Base interactions energy: -1593.679 where: short stacking energy: -652.586 Base-Backbone interact. energy: -3.611 local terms energy: -607.223910 where: bonds (distance) C4'-P energy: -103.655 bonds (distance) P-C4' energy: -107.342 flat angles C4'-P-C4' energy: -129.205 flat angles P-C4'-P energy: -72.314 tors. eta vs tors. theta energy: -194.708 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -2114.514115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.514115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.357199 (E_RNA) where: Base-Base interactions energy: -1510.387 where: short stacking energy: -614.114 Base-Backbone interact. energy: 2.131 local terms energy: -611.101009 where: bonds (distance) C4'-P energy: -125.801 bonds (distance) P-C4' energy: -110.454 flat angles C4'-P-C4' energy: -118.390 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -178.734 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -2039.327894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.327894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.372825 (E_RNA) where: Base-Base interactions energy: -1492.536 where: short stacking energy: -618.467 Base-Backbone interact. energy: -2.059 local terms energy: -553.777709 where: bonds (distance) C4'-P energy: -99.319 bonds (distance) P-C4' energy: -77.679 flat angles C4'-P-C4' energy: -132.109 flat angles P-C4'-P energy: -70.559 tors. eta vs tors. theta energy: -174.111 Dist. restrs. and SS energy: 9.045 (S_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: 454 Temperature: 0.900000 Total energy: -2569.589291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.589291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.003097 (E_RNA) where: Base-Base interactions energy: -1839.397 where: short stacking energy: -760.161 Base-Backbone interact. energy: -0.259 local terms energy: -732.347165 where: bonds (distance) C4'-P energy: -128.511 bonds (distance) P-C4' energy: -124.875 flat angles C4'-P-C4' energy: -152.949 flat angles P-C4'-P energy: -111.704 tors. eta vs tors. theta energy: -214.309 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2505.602427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.602427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.068740 (E_RNA) where: Base-Base interactions energy: -1792.207 where: short stacking energy: -738.631 Base-Backbone interact. energy: 0.101 local terms energy: -718.962857 where: bonds (distance) C4'-P energy: -126.640 bonds (distance) P-C4' energy: -133.170 flat angles C4'-P-C4' energy: -151.848 flat angles P-C4'-P energy: -102.261 tors. eta vs tors. theta energy: -205.044 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2488.368661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.368661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.663417 (E_RNA) where: Base-Base interactions energy: -1767.780 where: short stacking energy: -710.045 Base-Backbone interact. energy: -1.590 local terms energy: -721.293161 where: bonds (distance) C4'-P energy: -129.819 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -146.734 flat angles P-C4'-P energy: -109.502 tors. eta vs tors. theta energy: -207.815 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2475.204463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.204463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.450036 (E_RNA) where: Base-Base interactions energy: -1753.024 where: short stacking energy: -728.918 Base-Backbone interact. energy: -1.646 local terms energy: -723.780529 where: bonds (distance) C4'-P energy: -122.407 bonds (distance) P-C4' energy: -115.671 flat angles C4'-P-C4' energy: -152.639 flat angles P-C4'-P energy: -112.995 tors. eta vs tors. theta energy: -220.069 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2365.374416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.374416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.104978 (E_RNA) where: Base-Base interactions energy: -1708.851 where: short stacking energy: -716.312 Base-Backbone interact. energy: -1.883 local terms energy: -656.371140 where: bonds (distance) C4'-P energy: -107.723 bonds (distance) P-C4' energy: -110.803 flat angles C4'-P-C4' energy: -142.727 flat angles P-C4'-P energy: -91.814 tors. eta vs tors. theta energy: -203.304 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2293.128706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.128706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.660413 (E_RNA) where: Base-Base interactions energy: -1636.306 where: short stacking energy: -662.131 Base-Backbone interact. energy: -1.286 local terms energy: -669.068197 where: bonds (distance) C4'-P energy: -122.865 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -94.975 tors. eta vs tors. theta energy: -202.436 Dist. restrs. and SS energy: 13.532 (S_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: 454 Temperature: 1.200000 Total energy: -2234.788481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.788481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.928906 (E_RNA) where: Base-Base interactions energy: -1628.415 where: short stacking energy: -648.298 Base-Backbone interact. energy: -1.532 local terms energy: -609.981724 where: bonds (distance) C4'-P energy: -97.938 bonds (distance) P-C4' energy: -118.964 flat angles C4'-P-C4' energy: -134.370 flat angles P-C4'-P energy: -79.717 tors. eta vs tors. theta energy: -178.992 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2196.973816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.973816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.960113 (E_RNA) where: Base-Base interactions energy: -1588.645 where: short stacking energy: -658.893 Base-Backbone interact. energy: -3.189 local terms energy: -611.125917 where: bonds (distance) C4'-P energy: -96.798 bonds (distance) P-C4' energy: -109.040 flat angles C4'-P-C4' energy: -122.458 flat angles P-C4'-P energy: -84.265 tors. eta vs tors. theta energy: -198.565 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -2091.412920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.412920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.240403 (E_RNA) where: Base-Base interactions energy: -1504.895 where: short stacking energy: -614.013 Base-Backbone interact. energy: 6.368 local terms energy: -598.713764 where: bonds (distance) C4'-P energy: -102.403 bonds (distance) P-C4' energy: -116.254 flat angles C4'-P-C4' energy: -128.978 flat angles P-C4'-P energy: -74.403 tors. eta vs tors. theta energy: -176.676 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -2052.880659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.880659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.747127 (E_RNA) where: Base-Base interactions energy: -1484.360 where: short stacking energy: -591.199 Base-Backbone interact. energy: -1.404 local terms energy: -572.982244 where: bonds (distance) C4'-P energy: -95.348 bonds (distance) P-C4' energy: -103.115 flat angles C4'-P-C4' energy: -128.879 flat angles P-C4'-P energy: -78.156 tors. eta vs tors. theta energy: -167.484 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2582.838254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.838254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.632560 (E_RNA) where: Base-Base interactions energy: -1833.493 where: short stacking energy: -774.830 Base-Backbone interact. energy: -1.029 local terms energy: -751.111093 where: bonds (distance) C4'-P energy: -138.334 bonds (distance) P-C4' energy: -128.147 flat angles C4'-P-C4' energy: -161.637 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -222.017 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2515.652647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.652647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.357038 (E_RNA) where: Base-Base interactions energy: -1798.939 where: short stacking energy: -765.463 Base-Backbone interact. energy: -2.271 local terms energy: -718.146748 where: bonds (distance) C4'-P energy: -130.072 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -149.231 flat angles P-C4'-P energy: -108.880 tors. eta vs tors. theta energy: -215.998 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2469.808578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.808578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.371733 (E_RNA) where: Base-Base interactions energy: -1765.364 where: short stacking energy: -743.289 Base-Backbone interact. energy: 1.243 local terms energy: -708.251184 where: bonds (distance) C4'-P energy: -127.528 bonds (distance) P-C4' energy: -128.638 flat angles C4'-P-C4' energy: -149.508 flat angles P-C4'-P energy: -89.697 tors. eta vs tors. theta energy: -212.880 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2392.987239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.987239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.594222 (E_RNA) where: Base-Base interactions energy: -1712.880 where: short stacking energy: -681.170 Base-Backbone interact. energy: 2.768 local terms energy: -685.481876 where: bonds (distance) C4'-P energy: -130.202 bonds (distance) P-C4' energy: -124.317 flat angles C4'-P-C4' energy: -137.460 flat angles P-C4'-P energy: -95.702 tors. eta vs tors. theta energy: -197.801 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2375.700372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.700372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.304971 (E_RNA) where: Base-Base interactions energy: -1687.014 where: short stacking energy: -682.486 Base-Backbone interact. energy: -1.358 local terms energy: -688.932713 where: bonds (distance) C4'-P energy: -121.782 bonds (distance) P-C4' energy: -119.095 flat angles C4'-P-C4' energy: -143.294 flat angles P-C4'-P energy: -94.746 tors. eta vs tors. theta energy: -210.016 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2284.189127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.189127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.348335 (E_RNA) where: Base-Base interactions energy: -1655.481 where: short stacking energy: -689.026 Base-Backbone interact. energy: 2.365 local terms energy: -638.232547 where: bonds (distance) C4'-P energy: -104.756 bonds (distance) P-C4' energy: -111.130 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -79.142 tors. eta vs tors. theta energy: -204.264 Dist. restrs. and SS energy: 7.159 (S_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: 455 Temperature: 1.200000 Total energy: -2249.883071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.883071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.937162 (E_RNA) where: Base-Base interactions energy: -1629.511 where: short stacking energy: -666.544 Base-Backbone interact. energy: 0.217 local terms energy: -625.642966 where: bonds (distance) C4'-P energy: -102.412 bonds (distance) P-C4' energy: -112.166 flat angles C4'-P-C4' energy: -144.618 flat angles P-C4'-P energy: -72.210 tors. eta vs tors. theta energy: -194.238 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2197.303829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.303829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.415240 (E_RNA) where: Base-Base interactions energy: -1597.158 where: short stacking energy: -651.677 Base-Backbone interact. energy: 0.021 local terms energy: -605.278362 where: bonds (distance) C4'-P energy: -83.217 bonds (distance) P-C4' energy: -112.243 flat angles C4'-P-C4' energy: -132.428 flat angles P-C4'-P energy: -93.762 tors. eta vs tors. theta energy: -183.627 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2090.584921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.584921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.375901 (E_RNA) where: Base-Base interactions energy: -1525.465 where: short stacking energy: -610.260 Base-Backbone interact. energy: -1.661 local terms energy: -571.249674 where: bonds (distance) C4'-P energy: -120.032 bonds (distance) P-C4' energy: -81.545 flat angles C4'-P-C4' energy: -124.657 flat angles P-C4'-P energy: -71.658 tors. eta vs tors. theta energy: -173.358 Dist. restrs. and SS energy: 7.791 (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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -2001.813074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.813074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.862316 (E_RNA) where: Base-Base interactions energy: -1427.000 where: short stacking energy: -577.846 Base-Backbone interact. energy: 0.600 local terms energy: -581.462411 where: bonds (distance) C4'-P energy: -105.763 bonds (distance) P-C4' energy: -110.925 flat angles C4'-P-C4' energy: -119.813 flat angles P-C4'-P energy: -74.611 tors. eta vs tors. theta energy: -170.351 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2570.490754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.490754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.973971 (E_RNA) where: Base-Base interactions energy: -1844.716 where: short stacking energy: -772.917 Base-Backbone interact. energy: -0.272 local terms energy: -728.986688 where: bonds (distance) C4'-P energy: -117.399 bonds (distance) P-C4' energy: -136.067 flat angles C4'-P-C4' energy: -156.353 flat angles P-C4'-P energy: -95.200 tors. eta vs tors. theta energy: -223.969 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2542.604525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.604525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.945176 (E_RNA) where: Base-Base interactions energy: -1821.925 where: short stacking energy: -743.440 Base-Backbone interact. energy: -2.849 local terms energy: -720.171537 where: bonds (distance) C4'-P energy: -122.967 bonds (distance) P-C4' energy: -116.417 flat angles C4'-P-C4' energy: -153.122 flat angles P-C4'-P energy: -99.203 tors. eta vs tors. theta energy: -228.462 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2463.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.509156 (E_RNA) where: Base-Base interactions energy: -1731.280 where: short stacking energy: -729.860 Base-Backbone interact. energy: -0.418 local terms energy: -735.810566 where: bonds (distance) C4'-P energy: -123.367 bonds (distance) P-C4' energy: -134.540 flat angles C4'-P-C4' energy: -154.196 flat angles P-C4'-P energy: -106.485 tors. eta vs tors. theta energy: -217.223 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2404.856045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.856045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.318639 (E_RNA) where: Base-Base interactions energy: -1728.137 where: short stacking energy: -720.342 Base-Backbone interact. energy: -0.366 local terms energy: -679.815148 where: bonds (distance) C4'-P energy: -118.444 bonds (distance) P-C4' energy: -127.022 flat angles C4'-P-C4' energy: -143.783 flat angles P-C4'-P energy: -91.441 tors. eta vs tors. theta energy: -199.126 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2346.604984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.604984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.788330 (E_RNA) where: Base-Base interactions energy: -1714.754 where: short stacking energy: -711.396 Base-Backbone interact. energy: -1.815 local terms energy: -634.219210 where: bonds (distance) C4'-P energy: -100.001 bonds (distance) P-C4' energy: -103.620 flat angles C4'-P-C4' energy: -132.688 flat angles P-C4'-P energy: -91.334 tors. eta vs tors. theta energy: -206.577 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2316.404315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.404315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.587915 (E_RNA) where: Base-Base interactions energy: -1661.370 where: short stacking energy: -683.733 Base-Backbone interact. energy: -1.696 local terms energy: -660.521298 where: bonds (distance) C4'-P energy: -117.024 bonds (distance) P-C4' energy: -121.464 flat angles C4'-P-C4' energy: -135.219 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -207.292 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2242.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.625498 (E_RNA) where: Base-Base interactions energy: -1619.611 where: short stacking energy: -642.152 Base-Backbone interact. energy: -2.075 local terms energy: -622.939089 where: bonds (distance) C4'-P energy: -102.320 bonds (distance) P-C4' energy: -95.427 flat angles C4'-P-C4' energy: -145.086 flat angles P-C4'-P energy: -93.915 tors. eta vs tors. theta energy: -186.191 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: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2182.724222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.724222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.735662 (E_RNA) where: Base-Base interactions energy: -1587.581 where: short stacking energy: -630.039 Base-Backbone interact. energy: -2.089 local terms energy: -594.065927 where: bonds (distance) C4'-P energy: -98.192 bonds (distance) P-C4' energy: -111.425 flat angles C4'-P-C4' energy: -127.274 flat angles P-C4'-P energy: -83.406 tors. eta vs tors. theta energy: -173.770 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2050.688700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.688700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.577895 (E_RNA) where: Base-Base interactions energy: -1481.886 where: short stacking energy: -582.054 Base-Backbone interact. energy: -0.057 local terms energy: -571.634625 where: bonds (distance) C4'-P energy: -97.608 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -123.303 flat angles P-C4'-P energy: -74.399 tors. eta vs tors. theta energy: -169.222 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -2085.101302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.101302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.481719 (E_RNA) where: Base-Base interactions energy: -1505.185 where: short stacking energy: -604.467 Base-Backbone interact. energy: -3.834 local terms energy: -582.462700 where: bonds (distance) C4'-P energy: -98.204 bonds (distance) P-C4' energy: -92.077 flat angles C4'-P-C4' energy: -134.254 flat angles P-C4'-P energy: -72.306 tors. eta vs tors. theta energy: -185.621 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2568.346466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.346466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.247643 (E_RNA) where: Base-Base interactions energy: -1837.915 where: short stacking energy: -767.829 Base-Backbone interact. energy: -2.097 local terms energy: -732.236257 where: bonds (distance) C4'-P energy: -123.369 bonds (distance) P-C4' energy: -136.782 flat angles C4'-P-C4' energy: -149.437 flat angles P-C4'-P energy: -101.202 tors. eta vs tors. theta energy: -221.446 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2520.775262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.775262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.949352 (E_RNA) where: Base-Base interactions energy: -1804.627 where: short stacking energy: -753.453 Base-Backbone interact. energy: -2.341 local terms energy: -715.981571 where: bonds (distance) C4'-P energy: -116.688 bonds (distance) P-C4' energy: -139.250 flat angles C4'-P-C4' energy: -141.531 flat angles P-C4'-P energy: -105.260 tors. eta vs tors. theta energy: -213.253 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2472.143579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.143579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.269342 (E_RNA) where: Base-Base interactions energy: -1752.741 where: short stacking energy: -723.848 Base-Backbone interact. energy: -2.910 local terms energy: -718.618334 where: bonds (distance) C4'-P energy: -127.124 bonds (distance) P-C4' energy: -120.629 flat angles C4'-P-C4' energy: -154.984 flat angles P-C4'-P energy: -107.423 tors. eta vs tors. theta energy: -208.459 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2421.132609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.132609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.171731 (E_RNA) where: Base-Base interactions energy: -1730.724 where: short stacking energy: -712.917 Base-Backbone interact. energy: -1.300 local terms energy: -693.147339 where: bonds (distance) C4'-P energy: -126.048 bonds (distance) P-C4' energy: -133.853 flat angles C4'-P-C4' energy: -137.899 flat angles P-C4'-P energy: -92.069 tors. eta vs tors. theta energy: -203.278 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2369.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.469649 (E_RNA) where: Base-Base interactions energy: -1714.940 where: short stacking energy: -718.943 Base-Backbone interact. energy: -1.466 local terms energy: -655.064042 where: bonds (distance) C4'-P energy: -99.950 bonds (distance) P-C4' energy: -104.207 flat angles C4'-P-C4' energy: -133.951 flat angles P-C4'-P energy: -101.687 tors. eta vs tors. theta energy: -215.270 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2317.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.351037 (E_RNA) where: Base-Base interactions energy: -1675.804 where: short stacking energy: -701.009 Base-Backbone interact. energy: -1.461 local terms energy: -647.086652 where: bonds (distance) C4'-P energy: -90.294 bonds (distance) P-C4' energy: -118.226 flat angles C4'-P-C4' energy: -148.485 flat angles P-C4'-P energy: -85.863 tors. eta vs tors. theta energy: -204.218 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2244.728234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.728234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.193163 (E_RNA) where: Base-Base interactions energy: -1625.450 where: short stacking energy: -661.285 Base-Backbone interact. energy: 0.336 local terms energy: -625.079984 where: bonds (distance) C4'-P energy: -118.362 bonds (distance) P-C4' energy: -99.968 flat angles C4'-P-C4' energy: -120.343 flat angles P-C4'-P energy: -88.321 tors. eta vs tors. theta energy: -198.086 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2177.657234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.657234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.245020 (E_RNA) where: Base-Base interactions energy: -1593.049 where: short stacking energy: -640.623 Base-Backbone interact. energy: 1.382 local terms energy: -590.578216 where: bonds (distance) C4'-P energy: -105.111 bonds (distance) P-C4' energy: -103.984 flat angles C4'-P-C4' energy: -120.594 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -184.422 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2094.976923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.976923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.745830 (E_RNA) where: Base-Base interactions energy: -1523.405 where: short stacking energy: -587.189 Base-Backbone interact. energy: 7.039 local terms energy: -584.379892 where: bonds (distance) C4'-P energy: -102.339 bonds (distance) P-C4' energy: -107.954 flat angles C4'-P-C4' energy: -120.556 flat angles P-C4'-P energy: -72.716 tors. eta vs tors. theta energy: -180.815 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -2030.019205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.019205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.609576 (E_RNA) where: Base-Base interactions energy: -1463.698 where: short stacking energy: -585.969 Base-Backbone interact. energy: -1.861 local terms energy: -571.050058 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -90.391 flat angles C4'-P-C4' energy: -121.515 flat angles P-C4'-P energy: -76.028 tors. eta vs tors. theta energy: -167.883 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2547.673212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.673212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.902302 (E_RNA) where: Base-Base interactions energy: -1808.316 where: short stacking energy: -730.819 Base-Backbone interact. energy: 0.497 local terms energy: -743.083058 where: bonds (distance) C4'-P energy: -130.773 bonds (distance) P-C4' energy: -139.840 flat angles C4'-P-C4' energy: -158.227 flat angles P-C4'-P energy: -96.795 tors. eta vs tors. theta energy: -217.448 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2526.081230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.081230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.073895 (E_RNA) where: Base-Base interactions energy: -1782.894 where: short stacking energy: -744.997 Base-Backbone interact. energy: -3.933 local terms energy: -741.246664 where: bonds (distance) C4'-P energy: -112.464 bonds (distance) P-C4' energy: -142.058 flat angles C4'-P-C4' energy: -157.577 flat angles P-C4'-P energy: -106.242 tors. eta vs tors. theta energy: -222.905 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2451.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.374678 (E_RNA) where: Base-Base interactions energy: -1745.958 where: short stacking energy: -713.107 Base-Backbone interact. energy: -1.617 local terms energy: -705.800221 where: bonds (distance) C4'-P energy: -115.752 bonds (distance) P-C4' energy: -113.336 flat angles C4'-P-C4' energy: -155.693 flat angles P-C4'-P energy: -113.131 tors. eta vs tors. theta energy: -207.887 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2403.481708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.481708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.623050 (E_RNA) where: Base-Base interactions energy: -1722.007 where: short stacking energy: -693.550 Base-Backbone interact. energy: -1.956 local terms energy: -683.660581 where: bonds (distance) C4'-P energy: -114.536 bonds (distance) P-C4' energy: -106.824 flat angles C4'-P-C4' energy: -147.814 flat angles P-C4'-P energy: -97.332 tors. eta vs tors. theta energy: -217.154 Dist. restrs. and SS energy: 4.141 (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: -2381.368569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.368569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.434550 (E_RNA) where: Base-Base interactions energy: -1727.197 where: short stacking energy: -707.148 Base-Backbone interact. energy: -1.815 local terms energy: -656.422523 where: bonds (distance) C4'-P energy: -112.689 bonds (distance) P-C4' energy: -110.264 flat angles C4'-P-C4' energy: -142.211 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -199.389 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2289.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.554140 (E_RNA) where: Base-Base interactions energy: -1651.095 where: short stacking energy: -667.686 Base-Backbone interact. energy: -3.904 local terms energy: -638.554867 where: bonds (distance) C4'-P energy: -111.578 bonds (distance) P-C4' energy: -107.967 flat angles C4'-P-C4' energy: -129.157 flat angles P-C4'-P energy: -84.268 tors. eta vs tors. theta energy: -205.586 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2230.419072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.419072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.442112 (E_RNA) where: Base-Base interactions energy: -1616.242 where: short stacking energy: -664.736 Base-Backbone interact. energy: 0.984 local terms energy: -621.184036 where: bonds (distance) C4'-P energy: -121.067 bonds (distance) P-C4' energy: -111.807 flat angles C4'-P-C4' energy: -116.397 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -197.739 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2173.884000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.884000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.193868 (E_RNA) where: Base-Base interactions energy: -1567.725 where: short stacking energy: -643.891 Base-Backbone interact. energy: -2.147 local terms energy: -609.321357 where: bonds (distance) C4'-P energy: -96.978 bonds (distance) P-C4' energy: -115.715 flat angles C4'-P-C4' energy: -119.172 flat angles P-C4'-P energy: -82.345 tors. eta vs tors. theta energy: -195.112 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -2093.329001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.329001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.003872 (E_RNA) where: Base-Base interactions energy: -1525.136 where: short stacking energy: -595.126 Base-Backbone interact. energy: -1.360 local terms energy: -576.507880 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -95.370 flat angles C4'-P-C4' energy: -106.315 flat angles P-C4'-P energy: -79.975 tors. eta vs tors. theta energy: -179.055 Dist. restrs. and SS energy: 9.675 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -2064.696841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.696841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.341671 (E_RNA) where: Base-Base interactions energy: -1501.574 where: short stacking energy: -609.304 Base-Backbone interact. energy: -0.145 local terms energy: -568.622662 where: bonds (distance) C4'-P energy: -90.030 bonds (distance) P-C4' energy: -100.617 flat angles C4'-P-C4' energy: -115.857 flat angles P-C4'-P energy: -83.566 tors. eta vs tors. theta energy: -178.553 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2551.754118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.754118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.186584 (E_RNA) where: Base-Base interactions energy: -1798.567 where: short stacking energy: -733.366 Base-Backbone interact. energy: -2.039 local terms energy: -754.579834 where: bonds (distance) C4'-P energy: -135.290 bonds (distance) P-C4' energy: -137.708 flat angles C4'-P-C4' energy: -156.889 flat angles P-C4'-P energy: -102.748 tors. eta vs tors. theta energy: -221.945 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2546.396648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.396648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.599885 (E_RNA) where: Base-Base interactions energy: -1818.596 where: short stacking energy: -747.319 Base-Backbone interact. energy: -3.672 local terms energy: -726.332434 where: bonds (distance) C4'-P energy: -122.202 bonds (distance) P-C4' energy: -137.697 flat angles C4'-P-C4' energy: -154.952 flat angles P-C4'-P energy: -101.135 tors. eta vs tors. theta energy: -210.346 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2443.398990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.398990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.653109 (E_RNA) where: Base-Base interactions energy: -1759.849 where: short stacking energy: -713.726 Base-Backbone interact. energy: -3.019 local terms energy: -685.785114 where: bonds (distance) C4'-P energy: -125.447 bonds (distance) P-C4' energy: -130.979 flat angles C4'-P-C4' energy: -142.622 flat angles P-C4'-P energy: -84.321 tors. eta vs tors. theta energy: -202.417 Dist. restrs. and SS energy: 5.254 (S_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: 459 Temperature: 1.050000 Total energy: -2411.746192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.508445 (E_RNA) where: Base-Base interactions energy: -1741.038 where: short stacking energy: -702.002 Base-Backbone interact. energy: -2.382 local terms energy: -673.088246 where: bonds (distance) C4'-P energy: -119.050 bonds (distance) P-C4' energy: -125.128 flat angles C4'-P-C4' energy: -133.016 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -203.099 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2344.569779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.569779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.258866 (E_RNA) where: Base-Base interactions energy: -1671.670 where: short stacking energy: -694.530 Base-Backbone interact. energy: -2.056 local terms energy: -673.532821 where: bonds (distance) C4'-P energy: -126.156 bonds (distance) P-C4' energy: -133.940 flat angles C4'-P-C4' energy: -125.888 flat angles P-C4'-P energy: -89.602 tors. eta vs tors. theta energy: -197.946 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2283.714893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.714893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.611011 (E_RNA) where: Base-Base interactions energy: -1656.101 where: short stacking energy: -680.088 Base-Backbone interact. energy: 3.579 local terms energy: -636.088784 where: bonds (distance) C4'-P energy: -105.529 bonds (distance) P-C4' energy: -109.292 flat angles C4'-P-C4' energy: -142.201 flat angles P-C4'-P energy: -85.278 tors. eta vs tors. theta energy: -193.789 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2206.411310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.411310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.227293 (E_RNA) where: Base-Base interactions energy: -1595.610 where: short stacking energy: -621.474 Base-Backbone interact. energy: 0.952 local terms energy: -614.569667 where: bonds (distance) C4'-P energy: -113.471 bonds (distance) P-C4' energy: -122.673 flat angles C4'-P-C4' energy: -128.571 flat angles P-C4'-P energy: -71.194 tors. eta vs tors. theta energy: -178.661 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: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2187.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.822484 (E_RNA) where: Base-Base interactions energy: -1574.740 where: short stacking energy: -675.018 Base-Backbone interact. energy: 3.969 local terms energy: -622.051226 where: bonds (distance) C4'-P energy: -95.239 bonds (distance) P-C4' energy: -121.958 flat angles C4'-P-C4' energy: -128.543 flat angles P-C4'-P energy: -82.801 tors. eta vs tors. theta energy: -193.511 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2093.450638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.450638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.832428 (E_RNA) where: Base-Base interactions energy: -1516.864 where: short stacking energy: -620.933 Base-Backbone interact. energy: 1.134 local terms energy: -585.102464 where: bonds (distance) C4'-P energy: -105.262 bonds (distance) P-C4' energy: -86.521 flat angles C4'-P-C4' energy: -133.511 flat angles P-C4'-P energy: -83.144 tors. eta vs tors. theta energy: -176.665 Dist. restrs. and SS energy: 7.382 (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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -2026.220228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.220228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.640669 (E_RNA) where: Base-Base interactions energy: -1502.121 where: short stacking energy: -589.150 Base-Backbone interact. energy: -2.367 local terms energy: -527.153308 where: bonds (distance) C4'-P energy: -93.162 bonds (distance) P-C4' energy: -89.338 flat angles C4'-P-C4' energy: -104.651 flat angles P-C4'-P energy: -68.608 tors. eta vs tors. theta energy: -171.394 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2574.821444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.821444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.832128 (E_RNA) where: Base-Base interactions energy: -1847.104 where: short stacking energy: -754.859 Base-Backbone interact. energy: -1.390 local terms energy: -729.337595 where: bonds (distance) C4'-P energy: -132.344 bonds (distance) P-C4' energy: -126.306 flat angles C4'-P-C4' energy: -151.320 flat angles P-C4'-P energy: -101.209 tors. eta vs tors. theta energy: -218.159 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2503.946991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.946991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.117905 (E_RNA) where: Base-Base interactions energy: -1801.624 where: short stacking energy: -740.517 Base-Backbone interact. energy: -0.944 local terms energy: -705.549699 where: bonds (distance) C4'-P energy: -121.317 bonds (distance) P-C4' energy: -124.741 flat angles C4'-P-C4' energy: -149.060 flat angles P-C4'-P energy: -100.406 tors. eta vs tors. theta energy: -210.026 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2458.091175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.093112 (E_RNA) where: Base-Base interactions energy: -1762.125 where: short stacking energy: -721.784 Base-Backbone interact. energy: -2.483 local terms energy: -697.485653 where: bonds (distance) C4'-P energy: -119.702 bonds (distance) P-C4' energy: -116.867 flat angles C4'-P-C4' energy: -147.607 flat angles P-C4'-P energy: -111.585 tors. eta vs tors. theta energy: -201.725 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2415.835513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.835513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.187852 (E_RNA) where: Base-Base interactions energy: -1711.100 where: short stacking energy: -704.611 Base-Backbone interact. energy: -2.884 local terms energy: -706.203787 where: bonds (distance) C4'-P energy: -132.963 bonds (distance) P-C4' energy: -129.058 flat angles C4'-P-C4' energy: -142.612 flat angles P-C4'-P energy: -95.167 tors. eta vs tors. theta energy: -206.405 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2335.181989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.181989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.513241 (E_RNA) where: Base-Base interactions energy: -1681.927 where: short stacking energy: -693.091 Base-Backbone interact. energy: 2.047 local terms energy: -658.633249 where: bonds (distance) C4'-P energy: -129.851 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -129.061 flat angles P-C4'-P energy: -74.897 tors. eta vs tors. theta energy: -206.863 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2304.862076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.862076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.657138 (E_RNA) where: Base-Base interactions energy: -1666.652 where: short stacking energy: -689.698 Base-Backbone interact. energy: -2.533 local terms energy: -639.472031 where: bonds (distance) C4'-P energy: -91.022 bonds (distance) P-C4' energy: -113.834 flat angles C4'-P-C4' energy: -146.368 flat angles P-C4'-P energy: -81.004 tors. eta vs tors. theta energy: -207.243 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2229.325950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.325950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.485480 (E_RNA) where: Base-Base interactions energy: -1618.018 where: short stacking energy: -652.391 Base-Backbone interact. energy: -0.070 local terms energy: -616.398018 where: bonds (distance) C4'-P energy: -107.102 bonds (distance) P-C4' energy: -106.583 flat angles C4'-P-C4' energy: -122.982 flat angles P-C4'-P energy: -82.622 tors. eta vs tors. theta energy: -197.110 Dist. restrs. and SS energy: 5.160 (S_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: 460 Temperature: 1.250000 Total energy: -2182.453705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.453705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.716883 (E_RNA) where: Base-Base interactions energy: -1563.940 where: short stacking energy: -639.101 Base-Backbone interact. energy: 2.034 local terms energy: -622.810989 where: bonds (distance) C4'-P energy: -108.546 bonds (distance) P-C4' energy: -109.711 flat angles C4'-P-C4' energy: -131.379 flat angles P-C4'-P energy: -85.169 tors. eta vs tors. theta energy: -188.006 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2117.196491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.196491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.383107 (E_RNA) where: Base-Base interactions energy: -1532.546 where: short stacking energy: -617.167 Base-Backbone interact. energy: 3.456 local terms energy: -593.293113 where: bonds (distance) C4'-P energy: -94.699 bonds (distance) P-C4' energy: -93.435 flat angles C4'-P-C4' energy: -134.008 flat angles P-C4'-P energy: -81.016 tors. eta vs tors. theta energy: -190.134 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -2043.858337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.858337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.170410 (E_RNA) where: Base-Base interactions energy: -1471.857 where: short stacking energy: -600.858 Base-Backbone interact. energy: 1.609 local terms energy: -577.922005 where: bonds (distance) C4'-P energy: -105.144 bonds (distance) P-C4' energy: -108.562 flat angles C4'-P-C4' energy: -135.355 flat angles P-C4'-P energy: -62.234 tors. eta vs tors. theta energy: -166.626 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2556.565652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.565652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.387787 (E_RNA) where: Base-Base interactions energy: -1807.217 where: short stacking energy: -742.608 Base-Backbone interact. energy: -2.697 local terms energy: -751.473867 where: bonds (distance) C4'-P energy: -126.038 bonds (distance) P-C4' energy: -147.077 flat angles C4'-P-C4' energy: -158.113 flat angles P-C4'-P energy: -99.152 tors. eta vs tors. theta energy: -221.095 Dist. restrs. and SS energy: 4.822 (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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2522.738950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.738950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.226219 (E_RNA) where: Base-Base interactions energy: -1791.194 where: short stacking energy: -737.968 Base-Backbone interact. energy: -6.151 local terms energy: -728.881589 where: bonds (distance) C4'-P energy: -120.032 bonds (distance) P-C4' energy: -134.115 flat angles C4'-P-C4' energy: -153.512 flat angles P-C4'-P energy: -101.528 tors. eta vs tors. theta energy: -219.694 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2457.401580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.401580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.812043 (E_RNA) where: Base-Base interactions energy: -1743.701 where: short stacking energy: -717.810 Base-Backbone interact. energy: -1.211 local terms energy: -715.900125 where: bonds (distance) C4'-P energy: -128.410 bonds (distance) P-C4' energy: -129.539 flat angles C4'-P-C4' energy: -151.598 flat angles P-C4'-P energy: -94.298 tors. eta vs tors. theta energy: -212.056 Dist. restrs. and SS energy: 3.410 (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: 461 Temperature: 1.050000 Total energy: -2429.162640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.162640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.220226 (E_RNA) where: Base-Base interactions energy: -1724.880 where: short stacking energy: -709.119 Base-Backbone interact. energy: 1.792 local terms energy: -709.132016 where: bonds (distance) C4'-P energy: -125.016 bonds (distance) P-C4' energy: -131.476 flat angles C4'-P-C4' energy: -153.225 flat angles P-C4'-P energy: -94.218 tors. eta vs tors. theta energy: -205.198 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2333.248746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.248746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.560752 (E_RNA) where: Base-Base interactions energy: -1678.285 where: short stacking energy: -686.796 Base-Backbone interact. energy: 0.192 local terms energy: -659.467294 where: bonds (distance) C4'-P energy: -97.858 bonds (distance) P-C4' energy: -112.819 flat angles C4'-P-C4' energy: -140.043 flat angles P-C4'-P energy: -98.208 tors. eta vs tors. theta energy: -210.539 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2297.660835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.660835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.083249 (E_RNA) where: Base-Base interactions energy: -1643.830 where: short stacking energy: -678.391 Base-Backbone interact. energy: -1.738 local terms energy: -654.515628 where: bonds (distance) C4'-P energy: -104.997 bonds (distance) P-C4' energy: -106.479 flat angles C4'-P-C4' energy: -155.883 flat angles P-C4'-P energy: -93.139 tors. eta vs tors. theta energy: -194.017 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2240.044134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.044134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.523285 (E_RNA) where: Base-Base interactions energy: -1590.302 where: short stacking energy: -657.628 Base-Backbone interact. energy: -1.400 local terms energy: -655.820673 where: bonds (distance) C4'-P energy: -111.928 bonds (distance) P-C4' energy: -133.336 flat angles C4'-P-C4' energy: -137.602 flat angles P-C4'-P energy: -81.863 tors. eta vs tors. theta energy: -191.092 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2169.911852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.911852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.436431 (E_RNA) where: Base-Base interactions energy: -1550.970 where: short stacking energy: -626.063 Base-Backbone interact. energy: 0.039 local terms energy: -622.506031 where: bonds (distance) C4'-P energy: -100.828 bonds (distance) P-C4' energy: -114.197 flat angles C4'-P-C4' energy: -129.225 flat angles P-C4'-P energy: -81.712 tors. eta vs tors. theta energy: -196.545 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: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2121.979213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.979213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.761523 (E_RNA) where: Base-Base interactions energy: -1545.918 where: short stacking energy: -655.434 Base-Backbone interact. energy: 2.978 local terms energy: -582.821102 where: bonds (distance) C4'-P energy: -96.422 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -123.126 flat angles P-C4'-P energy: -72.564 tors. eta vs tors. theta energy: -183.514 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -2039.326821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.326821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.649801 (E_RNA) where: Base-Base interactions energy: -1499.871 where: short stacking energy: -612.607 Base-Backbone interact. energy: -1.639 local terms energy: -542.139809 where: bonds (distance) C4'-P energy: -88.784 bonds (distance) P-C4' energy: -95.083 flat angles C4'-P-C4' energy: -117.494 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -176.995 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2554.935498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.935498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.717116 (E_RNA) where: Base-Base interactions energy: -1823.320 where: short stacking energy: -758.846 Base-Backbone interact. energy: -1.764 local terms energy: -734.632543 where: bonds (distance) C4'-P energy: -134.966 bonds (distance) P-C4' energy: -123.477 flat angles C4'-P-C4' energy: -158.154 flat angles P-C4'-P energy: -97.331 tors. eta vs tors. theta energy: -220.704 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2502.080194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.080194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.625319 (E_RNA) where: Base-Base interactions energy: -1794.390 where: short stacking energy: -730.721 Base-Backbone interact. energy: -1.436 local terms energy: -707.798508 where: bonds (distance) C4'-P energy: -134.233 bonds (distance) P-C4' energy: -112.314 flat angles C4'-P-C4' energy: -150.472 flat angles P-C4'-P energy: -96.064 tors. eta vs tors. theta energy: -214.715 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2461.693623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.693623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.530385 (E_RNA) where: Base-Base interactions energy: -1783.284 where: short stacking energy: -726.240 Base-Backbone interact. energy: -0.187 local terms energy: -680.059368 where: bonds (distance) C4'-P energy: -126.139 bonds (distance) P-C4' energy: -115.271 flat angles C4'-P-C4' energy: -140.528 flat angles P-C4'-P energy: -93.756 tors. eta vs tors. theta energy: -204.366 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2403.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.504972 (E_RNA) where: Base-Base interactions energy: -1727.619 where: short stacking energy: -710.709 Base-Backbone interact. energy: -2.020 local terms energy: -680.865571 where: bonds (distance) C4'-P energy: -122.547 bonds (distance) P-C4' energy: -113.532 flat angles C4'-P-C4' energy: -139.871 flat angles P-C4'-P energy: -99.482 tors. eta vs tors. theta energy: -205.433 Dist. restrs. and SS energy: 7.484 (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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2361.661658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.661658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.977825 (E_RNA) where: Base-Base interactions energy: -1688.787 where: short stacking energy: -720.697 Base-Backbone interact. energy: 1.877 local terms energy: -679.067920 where: bonds (distance) C4'-P energy: -105.586 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -150.114 flat angles P-C4'-P energy: -93.607 tors. eta vs tors. theta energy: -201.481 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2273.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.740701 (E_RNA) where: Base-Base interactions energy: -1650.868 where: short stacking energy: -658.533 Base-Backbone interact. energy: 1.129 local terms energy: -628.001026 where: bonds (distance) C4'-P energy: -115.193 bonds (distance) P-C4' energy: -103.919 flat angles C4'-P-C4' energy: -140.893 flat angles P-C4'-P energy: -82.074 tors. eta vs tors. theta energy: -185.923 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2245.503340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.093968 (E_RNA) where: Base-Base interactions energy: -1627.260 where: short stacking energy: -656.386 Base-Backbone interact. energy: -0.045 local terms energy: -622.788253 where: bonds (distance) C4'-P energy: -110.758 bonds (distance) P-C4' energy: -104.629 flat angles C4'-P-C4' energy: -135.389 flat angles P-C4'-P energy: -79.888 tors. eta vs tors. theta energy: -192.125 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2187.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.356622 (E_RNA) where: Base-Base interactions energy: -1564.273 where: short stacking energy: -646.464 Base-Backbone interact. energy: -2.335 local terms energy: -624.748296 where: bonds (distance) C4'-P energy: -106.259 bonds (distance) P-C4' energy: -109.721 flat angles C4'-P-C4' energy: -123.998 flat angles P-C4'-P energy: -78.891 tors. eta vs tors. theta energy: -205.879 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2121.527756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.527756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.333775 (E_RNA) where: Base-Base interactions energy: -1552.003 where: short stacking energy: -631.990 Base-Backbone interact. energy: 1.388 local terms energy: -574.718599 where: bonds (distance) C4'-P energy: -94.083 bonds (distance) P-C4' energy: -82.045 flat angles C4'-P-C4' energy: -129.110 flat angles P-C4'-P energy: -88.679 tors. eta vs tors. theta energy: -180.802 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -2066.510860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.510860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.436501 (E_RNA) where: Base-Base interactions energy: -1484.534 where: short stacking energy: -609.761 Base-Backbone interact. energy: -1.855 local terms energy: -587.046762 where: bonds (distance) C4'-P energy: -100.562 bonds (distance) P-C4' energy: -106.227 flat angles C4'-P-C4' energy: -131.085 flat angles P-C4'-P energy: -70.283 tors. eta vs tors. theta energy: -178.889 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2559.585902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.585902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.641610 (E_RNA) where: Base-Base interactions energy: -1830.535 where: short stacking energy: -755.932 Base-Backbone interact. energy: -1.088 local terms energy: -731.018725 where: bonds (distance) C4'-P energy: -128.591 bonds (distance) P-C4' energy: -127.065 flat angles C4'-P-C4' energy: -149.288 flat angles P-C4'-P energy: -108.083 tors. eta vs tors. theta energy: -217.991 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2515.432135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.432135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.081922 (E_RNA) where: Base-Base interactions energy: -1813.070 where: short stacking energy: -729.018 Base-Backbone interact. energy: -2.461 local terms energy: -702.550893 where: bonds (distance) C4'-P energy: -118.432 bonds (distance) P-C4' energy: -123.228 flat angles C4'-P-C4' energy: -147.259 flat angles P-C4'-P energy: -100.324 tors. eta vs tors. theta energy: -213.307 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2449.122969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.122969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.796871 (E_RNA) where: Base-Base interactions energy: -1774.001 where: short stacking energy: -719.401 Base-Backbone interact. energy: -1.902 local terms energy: -676.894437 where: bonds (distance) C4'-P energy: -118.427 bonds (distance) P-C4' energy: -118.756 flat angles C4'-P-C4' energy: -147.547 flat angles P-C4'-P energy: -93.729 tors. eta vs tors. theta energy: -198.435 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2424.747219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.654645 (E_RNA) where: Base-Base interactions energy: -1764.505 where: short stacking energy: -716.750 Base-Backbone interact. energy: -3.233 local terms energy: -660.915868 where: bonds (distance) C4'-P energy: -109.679 bonds (distance) P-C4' energy: -122.156 flat angles C4'-P-C4' energy: -135.364 flat angles P-C4'-P energy: -81.350 tors. eta vs tors. theta energy: -212.367 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2355.376781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.376781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.351023 (E_RNA) where: Base-Base interactions energy: -1678.574 where: short stacking energy: -695.390 Base-Backbone interact. energy: -3.604 local terms energy: -675.172817 where: bonds (distance) C4'-P energy: -107.865 bonds (distance) P-C4' energy: -109.113 flat angles C4'-P-C4' energy: -146.688 flat angles P-C4'-P energy: -100.909 tors. eta vs tors. theta energy: -210.599 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2300.742518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.742518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.573223 (E_RNA) where: Base-Base interactions energy: -1684.202 where: short stacking energy: -678.247 Base-Backbone interact. energy: -0.703 local terms energy: -618.668506 where: bonds (distance) C4'-P energy: -93.719 bonds (distance) P-C4' energy: -119.543 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -76.866 tors. eta vs tors. theta energy: -191.052 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2277.754787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.754787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.587907 (E_RNA) where: Base-Base interactions energy: -1673.273 where: short stacking energy: -689.074 Base-Backbone interact. energy: -1.235 local terms energy: -606.080119 where: bonds (distance) C4'-P energy: -93.070 bonds (distance) P-C4' energy: -116.831 flat angles C4'-P-C4' energy: -133.377 flat angles P-C4'-P energy: -77.161 tors. eta vs tors. theta energy: -185.642 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2200.570721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.570721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.379175 (E_RNA) where: Base-Base interactions energy: -1569.671 where: short stacking energy: -642.263 Base-Backbone interact. energy: 1.362 local terms energy: -636.069859 where: bonds (distance) C4'-P energy: -105.101 bonds (distance) P-C4' energy: -110.649 flat angles C4'-P-C4' energy: -138.101 flat angles P-C4'-P energy: -90.976 tors. eta vs tors. theta energy: -191.243 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2116.217358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.217358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.371451 (E_RNA) where: Base-Base interactions energy: -1566.646 where: short stacking energy: -622.416 Base-Backbone interact. energy: 1.081 local terms energy: -554.806049 where: bonds (distance) C4'-P energy: -87.932 bonds (distance) P-C4' energy: -99.099 flat angles C4'-P-C4' energy: -119.351 flat angles P-C4'-P energy: -75.153 tors. eta vs tors. theta energy: -173.271 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -2008.532158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.532158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.312125 (E_RNA) where: Base-Base interactions energy: -1478.811 where: short stacking energy: -585.957 Base-Backbone interact. energy: -1.201 local terms energy: -534.300244 where: bonds (distance) C4'-P energy: -94.320 bonds (distance) P-C4' energy: -88.695 flat angles C4'-P-C4' energy: -114.801 flat angles P-C4'-P energy: -71.906 tors. eta vs tors. theta energy: -164.578 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2563.058343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.058343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.435538 (E_RNA) where: Base-Base interactions energy: -1824.158 where: short stacking energy: -754.416 Base-Backbone interact. energy: -3.187 local terms energy: -738.090114 where: bonds (distance) C4'-P energy: -134.065 bonds (distance) P-C4' energy: -131.051 flat angles C4'-P-C4' energy: -152.616 flat angles P-C4'-P energy: -97.662 tors. eta vs tors. theta energy: -222.696 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: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2519.311094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.311094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.093707 (E_RNA) where: Base-Base interactions energy: -1815.555 where: short stacking energy: -761.112 Base-Backbone interact. energy: -2.416 local terms energy: -705.121925 where: bonds (distance) C4'-P energy: -122.055 bonds (distance) P-C4' energy: -124.667 flat angles C4'-P-C4' energy: -137.777 flat angles P-C4'-P energy: -102.629 tors. eta vs tors. theta energy: -217.994 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2458.614674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.614674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.939290 (E_RNA) where: Base-Base interactions energy: -1755.682 where: short stacking energy: -728.365 Base-Backbone interact. energy: -2.205 local terms energy: -705.053040 where: bonds (distance) C4'-P energy: -129.139 bonds (distance) P-C4' energy: -134.118 flat angles C4'-P-C4' energy: -133.238 flat angles P-C4'-P energy: -98.509 tors. eta vs tors. theta energy: -210.049 Dist. restrs. and SS energy: 4.325 (S_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: 464 Temperature: 1.050000 Total energy: -2425.548344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.548344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.134367 (E_RNA) where: Base-Base interactions energy: -1739.560 where: short stacking energy: -689.010 Base-Backbone interact. energy: -2.021 local terms energy: -686.552822 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -136.048 flat angles P-C4'-P energy: -93.032 tors. eta vs tors. theta energy: -210.991 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2338.513230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.513230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.724663 (E_RNA) where: Base-Base interactions energy: -1673.046 where: short stacking energy: -694.393 Base-Backbone interact. energy: -0.454 local terms energy: -668.224693 where: bonds (distance) C4'-P energy: -123.090 bonds (distance) P-C4' energy: -119.541 flat angles C4'-P-C4' energy: -147.387 flat angles P-C4'-P energy: -78.065 tors. eta vs tors. theta energy: -200.142 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2299.653595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.653595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.324043 (E_RNA) where: Base-Base interactions energy: -1652.841 where: short stacking energy: -704.575 Base-Backbone interact. energy: -2.856 local terms energy: -649.627502 where: bonds (distance) C4'-P energy: -113.143 bonds (distance) P-C4' energy: -115.873 flat angles C4'-P-C4' energy: -140.728 flat angles P-C4'-P energy: -84.877 tors. eta vs tors. theta energy: -195.008 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2260.499640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.499640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.752086 (E_RNA) where: Base-Base interactions energy: -1643.044 where: short stacking energy: -678.835 Base-Backbone interact. energy: -0.480 local terms energy: -620.227947 where: bonds (distance) C4'-P energy: -101.529 bonds (distance) P-C4' energy: -116.565 flat angles C4'-P-C4' energy: -123.206 flat angles P-C4'-P energy: -75.373 tors. eta vs tors. theta energy: -203.554 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2188.912620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.912620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.491873 (E_RNA) where: Base-Base interactions energy: -1581.570 where: short stacking energy: -630.527 Base-Backbone interact. energy: -1.819 local terms energy: -610.103318 where: bonds (distance) C4'-P energy: -110.698 bonds (distance) P-C4' energy: -108.620 flat angles C4'-P-C4' energy: -122.230 flat angles P-C4'-P energy: -88.069 tors. eta vs tors. theta energy: -180.486 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2142.846848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.846848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.160994 (E_RNA) where: Base-Base interactions energy: -1577.270 where: short stacking energy: -647.659 Base-Backbone interact. energy: -3.124 local terms energy: -568.766962 where: bonds (distance) C4'-P energy: -99.781 bonds (distance) P-C4' energy: -94.164 flat angles C4'-P-C4' energy: -116.635 flat angles P-C4'-P energy: -81.551 tors. eta vs tors. theta energy: -176.636 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -2023.760309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.718533 (E_RNA) where: Base-Base interactions energy: -1460.343 where: short stacking energy: -592.006 Base-Backbone interact. energy: -2.402 local terms energy: -569.973762 where: bonds (distance) C4'-P energy: -91.943 bonds (distance) P-C4' energy: -109.663 flat angles C4'-P-C4' energy: -117.935 flat angles P-C4'-P energy: -75.496 tors. eta vs tors. theta energy: -174.937 Dist. restrs. and SS energy: 8.958 (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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2545.759545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.759545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.199566 (E_RNA) where: Base-Base interactions energy: -1840.218 where: short stacking energy: -756.452 Base-Backbone interact. energy: -1.576 local terms energy: -706.405445 where: bonds (distance) C4'-P energy: -122.486 bonds (distance) P-C4' energy: -129.165 flat angles C4'-P-C4' energy: -149.535 flat angles P-C4'-P energy: -92.928 tors. eta vs tors. theta energy: -212.293 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2518.029212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.029212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.602146 (E_RNA) where: Base-Base interactions energy: -1793.097 where: short stacking energy: -731.897 Base-Backbone interact. energy: -1.681 local terms energy: -726.824316 where: bonds (distance) C4'-P energy: -122.432 bonds (distance) P-C4' energy: -133.062 flat angles C4'-P-C4' energy: -162.924 flat angles P-C4'-P energy: -97.478 tors. eta vs tors. theta energy: -210.928 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2479.684665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.684665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.588707 (E_RNA) where: Base-Base interactions energy: -1783.396 where: short stacking energy: -753.025 Base-Backbone interact. energy: 0.801 local terms energy: -701.993273 where: bonds (distance) C4'-P energy: -134.086 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -145.864 flat angles P-C4'-P energy: -96.930 tors. eta vs tors. theta energy: -213.025 Dist. restrs. and SS energy: 4.904 (S_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: 465 Temperature: 1.050000 Total energy: -2437.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.709232 (E_RNA) where: Base-Base interactions energy: -1756.556 where: short stacking energy: -723.944 Base-Backbone interact. energy: -1.233 local terms energy: -683.920384 where: bonds (distance) C4'-P energy: -118.163 bonds (distance) P-C4' energy: -127.504 flat angles C4'-P-C4' energy: -133.235 flat angles P-C4'-P energy: -92.870 tors. eta vs tors. theta energy: -212.148 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2377.262993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.262993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.280578 (E_RNA) where: Base-Base interactions energy: -1703.855 where: short stacking energy: -700.384 Base-Backbone interact. energy: -1.384 local terms energy: -675.041982 where: bonds (distance) C4'-P energy: -122.310 bonds (distance) P-C4' energy: -112.050 flat angles C4'-P-C4' energy: -135.463 flat angles P-C4'-P energy: -97.383 tors. eta vs tors. theta energy: -207.837 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2287.158262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.158262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.609684 (E_RNA) where: Base-Base interactions energy: -1661.687 where: short stacking energy: -678.577 Base-Backbone interact. energy: -0.450 local terms energy: -634.473097 where: bonds (distance) C4'-P energy: -122.573 bonds (distance) P-C4' energy: -103.146 flat angles C4'-P-C4' energy: -136.163 flat angles P-C4'-P energy: -77.128 tors. eta vs tors. theta energy: -195.464 Dist. restrs. and SS energy: 9.451 (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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2257.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.039479 (E_RNA) where: Base-Base interactions energy: -1628.705 where: short stacking energy: -665.288 Base-Backbone interact. energy: -3.528 local terms energy: -627.805739 where: bonds (distance) C4'-P energy: -94.279 bonds (distance) P-C4' energy: -115.254 flat angles C4'-P-C4' energy: -134.978 flat angles P-C4'-P energy: -86.442 tors. eta vs tors. theta energy: -196.853 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2207.217460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.217460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.345859 (E_RNA) where: Base-Base interactions energy: -1590.714 where: short stacking energy: -639.118 Base-Backbone interact. energy: -3.042 local terms energy: -619.589823 where: bonds (distance) C4'-P energy: -102.099 bonds (distance) P-C4' energy: -96.420 flat angles C4'-P-C4' energy: -124.825 flat angles P-C4'-P energy: -95.267 tors. eta vs tors. theta energy: -200.979 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2136.612004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.612004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.467421 (E_RNA) where: Base-Base interactions energy: -1570.738 where: short stacking energy: -627.530 Base-Backbone interact. energy: -1.757 local terms energy: -572.972911 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -107.927 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -87.283 tors. eta vs tors. theta energy: -182.200 Dist. restrs. and SS energy: 8.855 (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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1987.353103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.353103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.040939 (E_RNA) where: Base-Base interactions energy: -1454.306 where: short stacking energy: -590.752 Base-Backbone interact. energy: -1.402 local terms energy: -538.333412 where: bonds (distance) C4'-P energy: -81.157 bonds (distance) P-C4' energy: -92.565 flat angles C4'-P-C4' energy: -126.787 flat angles P-C4'-P energy: -59.208 tors. eta vs tors. theta energy: -178.616 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2543.021050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.021050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.875020 (E_RNA) where: Base-Base interactions energy: -1813.079 where: short stacking energy: -725.024 Base-Backbone interact. energy: -0.752 local terms energy: -732.044170 where: bonds (distance) C4'-P energy: -125.108 bonds (distance) P-C4' energy: -133.971 flat angles C4'-P-C4' energy: -157.411 flat angles P-C4'-P energy: -105.753 tors. eta vs tors. theta energy: -209.800 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2526.050313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.050313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.848875 (E_RNA) where: Base-Base interactions energy: -1797.124 where: short stacking energy: -740.759 Base-Backbone interact. energy: -2.188 local terms energy: -730.537425 where: bonds (distance) C4'-P energy: -128.874 bonds (distance) P-C4' energy: -135.412 flat angles C4'-P-C4' energy: -150.208 flat angles P-C4'-P energy: -100.779 tors. eta vs tors. theta energy: -215.264 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2461.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.163539 (E_RNA) where: Base-Base interactions energy: -1788.059 where: short stacking energy: -727.659 Base-Backbone interact. energy: -2.441 local terms energy: -674.663456 where: bonds (distance) C4'-P energy: -108.398 bonds (distance) P-C4' energy: -109.282 flat angles C4'-P-C4' energy: -151.618 flat angles P-C4'-P energy: -97.271 tors. eta vs tors. theta energy: -208.095 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2425.570667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.570667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.870220 (E_RNA) where: Base-Base interactions energy: -1747.289 where: short stacking energy: -733.571 Base-Backbone interact. energy: -1.446 local terms energy: -680.135507 where: bonds (distance) C4'-P energy: -127.988 bonds (distance) P-C4' energy: -115.772 flat angles C4'-P-C4' energy: -136.276 flat angles P-C4'-P energy: -98.899 tors. eta vs tors. theta energy: -201.200 Dist. restrs. and SS energy: 3.300 (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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2354.315871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.315871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.271852 (E_RNA) where: Base-Base interactions energy: -1687.384 where: short stacking energy: -698.299 Base-Backbone interact. energy: -2.624 local terms energy: -668.263331 where: bonds (distance) C4'-P energy: -105.646 bonds (distance) P-C4' energy: -118.483 flat angles C4'-P-C4' energy: -146.220 flat angles P-C4'-P energy: -94.049 tors. eta vs tors. theta energy: -203.865 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2316.429873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.429873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.099743 (E_RNA) where: Base-Base interactions energy: -1664.200 where: short stacking energy: -676.011 Base-Backbone interact. energy: -1.280 local terms energy: -657.619715 where: bonds (distance) C4'-P energy: -109.392 bonds (distance) P-C4' energy: -122.422 flat angles C4'-P-C4' energy: -127.195 flat angles P-C4'-P energy: -96.995 tors. eta vs tors. theta energy: -201.615 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2248.967792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.967792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.176532 (E_RNA) where: Base-Base interactions energy: -1621.146 where: short stacking energy: -656.448 Base-Backbone interact. energy: -0.490 local terms energy: -637.540629 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -102.256 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -88.115 tors. eta vs tors. theta energy: -203.495 Dist. restrs. and SS energy: 10.209 (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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2194.993136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.993136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.726112 (E_RNA) where: Base-Base interactions energy: -1570.903 where: short stacking energy: -635.951 Base-Backbone interact. energy: 0.490 local terms energy: -632.313144 where: bonds (distance) C4'-P energy: -102.148 bonds (distance) P-C4' energy: -111.283 flat angles C4'-P-C4' energy: -127.288 flat angles P-C4'-P energy: -96.366 tors. eta vs tors. theta energy: -195.228 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2110.858401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.858401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.635672 (E_RNA) where: Base-Base interactions energy: -1509.854 where: short stacking energy: -615.037 Base-Backbone interact. energy: 3.587 local terms energy: -613.368574 where: bonds (distance) C4'-P energy: -108.702 bonds (distance) P-C4' energy: -109.412 flat angles C4'-P-C4' energy: -132.008 flat angles P-C4'-P energy: -87.157 tors. eta vs tors. theta energy: -176.089 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -2053.005656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.005656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.418255 (E_RNA) where: Base-Base interactions energy: -1485.295 where: short stacking energy: -624.393 Base-Backbone interact. energy: -3.276 local terms energy: -569.846582 where: bonds (distance) C4'-P energy: -97.202 bonds (distance) P-C4' energy: -108.082 flat angles C4'-P-C4' energy: -124.314 flat angles P-C4'-P energy: -63.235 tors. eta vs tors. theta energy: -177.013 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2564.637092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.637092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.850736 (E_RNA) where: Base-Base interactions energy: -1846.622 where: short stacking energy: -758.696 Base-Backbone interact. energy: -1.127 local terms energy: -722.101122 where: bonds (distance) C4'-P energy: -133.255 bonds (distance) P-C4' energy: -133.812 flat angles C4'-P-C4' energy: -156.110 flat angles P-C4'-P energy: -88.330 tors. eta vs tors. theta energy: -210.594 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2508.159208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.159208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.930616 (E_RNA) where: Base-Base interactions energy: -1808.860 where: short stacking energy: -742.134 Base-Backbone interact. energy: -2.541 local terms energy: -700.529951 where: bonds (distance) C4'-P energy: -122.276 bonds (distance) P-C4' energy: -142.281 flat angles C4'-P-C4' energy: -143.228 flat angles P-C4'-P energy: -79.901 tors. eta vs tors. theta energy: -212.845 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2471.619347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.619347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.267978 (E_RNA) where: Base-Base interactions energy: -1776.292 where: short stacking energy: -726.127 Base-Backbone interact. energy: -5.344 local terms energy: -693.632288 where: bonds (distance) C4'-P energy: -123.327 bonds (distance) P-C4' energy: -121.876 flat angles C4'-P-C4' energy: -139.025 flat angles P-C4'-P energy: -99.853 tors. eta vs tors. theta energy: -209.551 Dist. restrs. and SS energy: 3.649 (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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2397.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.945050 (E_RNA) where: Base-Base interactions energy: -1727.450 where: short stacking energy: -729.670 Base-Backbone interact. energy: -1.342 local terms energy: -671.153210 where: bonds (distance) C4'-P energy: -112.265 bonds (distance) P-C4' energy: -120.115 flat angles C4'-P-C4' energy: -138.999 flat angles P-C4'-P energy: -99.740 tors. eta vs tors. theta energy: -200.035 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2395.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.218329 (E_RNA) where: Base-Base interactions energy: -1757.239 where: short stacking energy: -718.956 Base-Backbone interact. energy: -1.882 local terms energy: -639.096927 where: bonds (distance) C4'-P energy: -101.874 bonds (distance) P-C4' energy: -103.054 flat angles C4'-P-C4' energy: -140.016 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -205.829 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: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2316.069350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.069350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.418077 (E_RNA) where: Base-Base interactions energy: -1694.737 where: short stacking energy: -671.754 Base-Backbone interact. energy: -0.051 local terms energy: -627.630373 where: bonds (distance) C4'-P energy: -112.434 bonds (distance) P-C4' energy: -104.132 flat angles C4'-P-C4' energy: -131.761 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -199.143 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2278.551861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.551861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.383969 (E_RNA) where: Base-Base interactions energy: -1618.005 where: short stacking energy: -682.526 Base-Backbone interact. energy: 0.572 local terms energy: -667.950255 where: bonds (distance) C4'-P energy: -108.524 bonds (distance) P-C4' energy: -106.624 flat angles C4'-P-C4' energy: -146.544 flat angles P-C4'-P energy: -98.367 tors. eta vs tors. theta energy: -207.892 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2211.692983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.692983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.437731 (E_RNA) where: Base-Base interactions energy: -1619.129 where: short stacking energy: -646.832 Base-Backbone interact. energy: -3.571 local terms energy: -592.738268 where: bonds (distance) C4'-P energy: -110.876 bonds (distance) P-C4' energy: -89.952 flat angles C4'-P-C4' energy: -125.499 flat angles P-C4'-P energy: -76.262 tors. eta vs tors. theta energy: -190.149 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2149.508921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.508921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.917885 (E_RNA) where: Base-Base interactions energy: -1558.838 where: short stacking energy: -638.449 Base-Backbone interact. energy: 0.413 local terms energy: -598.493597 where: bonds (distance) C4'-P energy: -104.015 bonds (distance) P-C4' energy: -106.924 flat angles C4'-P-C4' energy: -127.069 flat angles P-C4'-P energy: -68.494 tors. eta vs tors. theta energy: -191.992 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -2011.237749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.237749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.707205 (E_RNA) where: Base-Base interactions energy: -1438.215 where: short stacking energy: -579.555 Base-Backbone interact. energy: -4.710 local terms energy: -577.782250 where: bonds (distance) C4'-P energy: -99.668 bonds (distance) P-C4' energy: -108.901 flat angles C4'-P-C4' energy: -129.747 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -167.399 Dist. restrs. and SS energy: 9.469 (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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2578.585607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.585607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.225906 (E_RNA) where: Base-Base interactions energy: -1849.932 where: short stacking energy: -754.379 Base-Backbone interact. energy: -3.468 local terms energy: -727.825900 where: bonds (distance) C4'-P energy: -134.814 bonds (distance) P-C4' energy: -120.616 flat angles C4'-P-C4' energy: -151.526 flat angles P-C4'-P energy: -102.329 tors. eta vs tors. theta energy: -218.541 Dist. restrs. and SS energy: 2.640 (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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2511.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.129863 (E_RNA) where: Base-Base interactions energy: -1809.600 where: short stacking energy: -755.190 Base-Backbone interact. energy: -1.853 local terms energy: -703.676417 where: bonds (distance) C4'-P energy: -112.993 bonds (distance) P-C4' energy: -124.519 flat angles C4'-P-C4' energy: -142.316 flat angles P-C4'-P energy: -103.521 tors. eta vs tors. theta energy: -220.327 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2444.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.162467 (E_RNA) where: Base-Base interactions energy: -1754.556 where: short stacking energy: -751.089 Base-Backbone interact. energy: -0.554 local terms energy: -695.052358 where: bonds (distance) C4'-P energy: -115.207 bonds (distance) P-C4' energy: -119.566 flat angles C4'-P-C4' energy: -149.611 flat angles P-C4'-P energy: -90.937 tors. eta vs tors. theta energy: -219.732 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2416.626265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.626265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.777052 (E_RNA) where: Base-Base interactions energy: -1741.346 where: short stacking energy: -721.910 Base-Backbone interact. energy: -1.161 local terms energy: -677.269539 where: bonds (distance) C4'-P energy: -119.603 bonds (distance) P-C4' energy: -107.001 flat angles C4'-P-C4' energy: -156.274 flat angles P-C4'-P energy: -95.900 tors. eta vs tors. theta energy: -198.493 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: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2400.570216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.570216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.107822 (E_RNA) where: Base-Base interactions energy: -1722.659 where: short stacking energy: -711.691 Base-Backbone interact. energy: -1.255 local terms energy: -679.193183 where: bonds (distance) C4'-P energy: -119.623 bonds (distance) P-C4' energy: -110.018 flat angles C4'-P-C4' energy: -141.318 flat angles P-C4'-P energy: -94.290 tors. eta vs tors. theta energy: -213.944 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2361.487578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.487578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.254992 (E_RNA) where: Base-Base interactions energy: -1713.277 where: short stacking energy: -699.464 Base-Backbone interact. energy: -1.676 local terms energy: -650.301827 where: bonds (distance) C4'-P energy: -110.183 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -136.344 flat angles P-C4'-P energy: -85.149 tors. eta vs tors. theta energy: -197.099 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2253.389800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.389800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.757562 (E_RNA) where: Base-Base interactions energy: -1621.052 where: short stacking energy: -676.230 Base-Backbone interact. energy: -2.181 local terms energy: -635.524301 where: bonds (distance) C4'-P energy: -116.258 bonds (distance) P-C4' energy: -105.837 flat angles C4'-P-C4' energy: -134.085 flat angles P-C4'-P energy: -84.867 tors. eta vs tors. theta energy: -194.477 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2211.173778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.173778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.678429 (E_RNA) where: Base-Base interactions energy: -1588.136 where: short stacking energy: -646.832 Base-Backbone interact. energy: -3.325 local terms energy: -626.217094 where: bonds (distance) C4'-P energy: -109.341 bonds (distance) P-C4' energy: -109.242 flat angles C4'-P-C4' energy: -135.561 flat angles P-C4'-P energy: -83.030 tors. eta vs tors. theta energy: -189.043 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2154.461254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.461254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.884589 (E_RNA) where: Base-Base interactions energy: -1585.072 where: short stacking energy: -632.778 Base-Backbone interact. energy: 0.409 local terms energy: -574.221844 where: bonds (distance) C4'-P energy: -95.282 bonds (distance) P-C4' energy: -101.991 flat angles C4'-P-C4' energy: -120.255 flat angles P-C4'-P energy: -71.474 tors. eta vs tors. theta energy: -185.219 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -2013.626991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.626991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.110193 (E_RNA) where: Base-Base interactions energy: -1461.333 where: short stacking energy: -599.144 Base-Backbone interact. energy: -3.065 local terms energy: -554.712017 where: bonds (distance) C4'-P energy: -74.117 bonds (distance) P-C4' energy: -94.082 flat angles C4'-P-C4' energy: -131.588 flat angles P-C4'-P energy: -82.184 tors. eta vs tors. theta energy: -172.741 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2552.604088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.604088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.305532 (E_RNA) where: Base-Base interactions energy: -1817.741 where: short stacking energy: -743.181 Base-Backbone interact. energy: -3.336 local terms energy: -733.229051 where: bonds (distance) C4'-P energy: -132.172 bonds (distance) P-C4' energy: -128.414 flat angles C4'-P-C4' energy: -158.349 flat angles P-C4'-P energy: -102.037 tors. eta vs tors. theta energy: -212.258 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2504.377430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.377430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.790501 (E_RNA) where: Base-Base interactions energy: -1786.250 where: short stacking energy: -728.272 Base-Backbone interact. energy: -1.575 local terms energy: -721.964728 where: bonds (distance) C4'-P energy: -134.874 bonds (distance) P-C4' energy: -116.780 flat angles C4'-P-C4' energy: -152.005 flat angles P-C4'-P energy: -104.580 tors. eta vs tors. theta energy: -213.727 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2462.777078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.777078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.652321 (E_RNA) where: Base-Base interactions energy: -1762.962 where: short stacking energy: -731.159 Base-Backbone interact. energy: 0.195 local terms energy: -703.885581 where: bonds (distance) C4'-P energy: -116.721 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -148.452 flat angles P-C4'-P energy: -96.920 tors. eta vs tors. theta energy: -215.065 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2440.181797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.181797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.681790 (E_RNA) where: Base-Base interactions energy: -1757.908 where: short stacking energy: -725.187 Base-Backbone interact. energy: -2.559 local terms energy: -683.214619 where: bonds (distance) C4'-P energy: -94.762 bonds (distance) P-C4' energy: -136.776 flat angles C4'-P-C4' energy: -148.390 flat angles P-C4'-P energy: -89.229 tors. eta vs tors. theta energy: -214.058 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2378.368055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.368055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.002732 (E_RNA) where: Base-Base interactions energy: -1741.353 where: short stacking energy: -709.791 Base-Backbone interact. energy: 1.025 local terms energy: -643.674456 where: bonds (distance) C4'-P energy: -100.999 bonds (distance) P-C4' energy: -97.627 flat angles C4'-P-C4' energy: -142.913 flat angles P-C4'-P energy: -95.190 tors. eta vs tors. theta energy: -206.945 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2335.786405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.786405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.962734 (E_RNA) where: Base-Base interactions energy: -1677.413 where: short stacking energy: -682.667 Base-Backbone interact. energy: -0.752 local terms energy: -661.798235 where: bonds (distance) C4'-P energy: -114.153 bonds (distance) P-C4' energy: -101.925 flat angles C4'-P-C4' energy: -146.066 flat angles P-C4'-P energy: -97.775 tors. eta vs tors. theta energy: -201.880 Dist. restrs. and SS energy: 4.176 (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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2251.082248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.082248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.939254 (E_RNA) where: Base-Base interactions energy: -1628.606 where: short stacking energy: -664.464 Base-Backbone interact. energy: -1.574 local terms energy: -625.759575 where: bonds (distance) C4'-P energy: -100.650 bonds (distance) P-C4' energy: -115.169 flat angles C4'-P-C4' energy: -131.711 flat angles P-C4'-P energy: -89.249 tors. eta vs tors. theta energy: -188.980 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2195.880584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.880584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.475712 (E_RNA) where: Base-Base interactions energy: -1599.912 where: short stacking energy: -640.106 Base-Backbone interact. energy: 1.259 local terms energy: -601.822543 where: bonds (distance) C4'-P energy: -90.085 bonds (distance) P-C4' energy: -97.005 flat angles C4'-P-C4' energy: -134.627 flat angles P-C4'-P energy: -89.578 tors. eta vs tors. theta energy: -190.526 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -2113.410663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.410663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.344080 (E_RNA) where: Base-Base interactions energy: -1515.339 where: short stacking energy: -625.916 Base-Backbone interact. energy: -4.227 local terms energy: -599.777207 where: bonds (distance) C4'-P energy: -107.883 bonds (distance) P-C4' energy: -106.846 flat angles C4'-P-C4' energy: -127.366 flat angles P-C4'-P energy: -71.062 tors. eta vs tors. theta energy: -186.620 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -2001.159128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.159128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.540566 (E_RNA) where: Base-Base interactions energy: -1432.860 where: short stacking energy: -578.319 Base-Backbone interact. energy: -0.601 local terms energy: -578.079515 where: bonds (distance) C4'-P energy: -104.072 bonds (distance) P-C4' energy: -98.075 flat angles C4'-P-C4' energy: -125.534 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -182.374 Dist. restrs. and SS energy: 10.381 (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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2530.339685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.339685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.728310 (E_RNA) where: Base-Base interactions energy: -1807.127 where: short stacking energy: -756.548 Base-Backbone interact. energy: -1.720 local terms energy: -723.881533 where: bonds (distance) C4'-P energy: -116.030 bonds (distance) P-C4' energy: -131.162 flat angles C4'-P-C4' energy: -153.052 flat angles P-C4'-P energy: -105.221 tors. eta vs tors. theta energy: -218.417 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2528.530053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.530053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.009460 (E_RNA) where: Base-Base interactions energy: -1777.989 where: short stacking energy: -760.369 Base-Backbone interact. energy: -1.802 local terms energy: -753.218864 where: bonds (distance) C4'-P energy: -130.414 bonds (distance) P-C4' energy: -136.601 flat angles C4'-P-C4' energy: -149.314 flat angles P-C4'-P energy: -110.085 tors. eta vs tors. theta energy: -226.805 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2470.338793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.338793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.441445 (E_RNA) where: Base-Base interactions energy: -1768.766 where: short stacking energy: -744.428 Base-Backbone interact. energy: -3.541 local terms energy: -701.134245 where: bonds (distance) C4'-P energy: -127.163 bonds (distance) P-C4' energy: -112.306 flat angles C4'-P-C4' energy: -138.519 flat angles P-C4'-P energy: -103.812 tors. eta vs tors. theta energy: -219.334 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2420.972353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.972353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.034795 (E_RNA) where: Base-Base interactions energy: -1729.312 where: short stacking energy: -711.652 Base-Backbone interact. energy: -1.695 local terms energy: -694.028344 where: bonds (distance) C4'-P energy: -121.517 bonds (distance) P-C4' energy: -134.906 flat angles C4'-P-C4' energy: -148.545 flat angles P-C4'-P energy: -84.823 tors. eta vs tors. theta energy: -204.237 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2415.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.544029 (E_RNA) where: Base-Base interactions energy: -1737.853 where: short stacking energy: -707.416 Base-Backbone interact. energy: 0.353 local terms energy: -682.043068 where: bonds (distance) C4'-P energy: -117.203 bonds (distance) P-C4' energy: -133.157 flat angles C4'-P-C4' energy: -143.309 flat angles P-C4'-P energy: -84.001 tors. eta vs tors. theta energy: -204.373 Dist. restrs. and SS energy: 3.889 (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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2320.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.425597 (E_RNA) where: Base-Base interactions energy: -1660.175 where: short stacking energy: -659.590 Base-Backbone interact. energy: -2.010 local terms energy: -667.240527 where: bonds (distance) C4'-P energy: -107.014 bonds (distance) P-C4' energy: -124.365 flat angles C4'-P-C4' energy: -141.355 flat angles P-C4'-P energy: -94.099 tors. eta vs tors. theta energy: -200.408 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2227.569508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.569508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.618748 (E_RNA) where: Base-Base interactions energy: -1605.927 where: short stacking energy: -664.182 Base-Backbone interact. energy: -3.424 local terms energy: -626.267857 where: bonds (distance) C4'-P energy: -109.177 bonds (distance) P-C4' energy: -94.921 flat angles C4'-P-C4' energy: -142.295 flat angles P-C4'-P energy: -88.382 tors. eta vs tors. theta energy: -191.493 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2178.578561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.578561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.845181 (E_RNA) where: Base-Base interactions energy: -1601.239 where: short stacking energy: -650.862 Base-Backbone interact. energy: -2.827 local terms energy: -579.778644 where: bonds (distance) C4'-P energy: -97.134 bonds (distance) P-C4' energy: -101.817 flat angles C4'-P-C4' energy: -124.598 flat angles P-C4'-P energy: -74.038 tors. eta vs tors. theta energy: -182.192 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -2157.124941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.124941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.896411 (E_RNA) where: Base-Base interactions energy: -1596.644 where: short stacking energy: -667.149 Base-Backbone interact. energy: 1.850 local terms energy: -567.101798 where: bonds (distance) C4'-P energy: -85.555 bonds (distance) P-C4' energy: -106.490 flat angles C4'-P-C4' energy: -125.769 flat angles P-C4'-P energy: -68.534 tors. eta vs tors. theta energy: -180.754 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -2032.333325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.333325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.805509 (E_RNA) where: Base-Base interactions energy: -1462.570 where: short stacking energy: -590.865 Base-Backbone interact. energy: 0.613 local terms energy: -574.848448 where: bonds (distance) C4'-P energy: -95.482 bonds (distance) P-C4' energy: -109.408 flat angles C4'-P-C4' energy: -127.704 flat angles P-C4'-P energy: -67.009 tors. eta vs tors. theta energy: -175.245 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2552.156006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.156006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.776200 (E_RNA) where: Base-Base interactions energy: -1820.700 where: short stacking energy: -735.600 Base-Backbone interact. energy: -1.731 local terms energy: -732.344755 where: bonds (distance) C4'-P energy: -127.967 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -153.483 flat angles P-C4'-P energy: -105.286 tors. eta vs tors. theta energy: -214.400 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2516.277472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.277472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.079521 (E_RNA) where: Base-Base interactions energy: -1796.986 where: short stacking energy: -732.689 Base-Backbone interact. energy: -3.632 local terms energy: -719.462017 where: bonds (distance) C4'-P energy: -119.210 bonds (distance) P-C4' energy: -123.535 flat angles C4'-P-C4' energy: -155.307 flat angles P-C4'-P energy: -109.868 tors. eta vs tors. theta energy: -211.542 Dist. restrs. and SS energy: 3.802 (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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2487.605947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.605947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.677107 (E_RNA) where: Base-Base interactions energy: -1794.593 where: short stacking energy: -733.713 Base-Backbone interact. energy: -0.989 local terms energy: -694.095434 where: bonds (distance) C4'-P energy: -115.600 bonds (distance) P-C4' energy: -128.478 flat angles C4'-P-C4' energy: -152.686 flat angles P-C4'-P energy: -83.584 tors. eta vs tors. theta energy: -213.747 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2413.670167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.670167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.145976 (E_RNA) where: Base-Base interactions energy: -1735.709 where: short stacking energy: -735.991 Base-Backbone interact. energy: 3.227 local terms energy: -683.663943 where: bonds (distance) C4'-P energy: -121.865 bonds (distance) P-C4' energy: -132.299 flat angles C4'-P-C4' energy: -130.297 flat angles P-C4'-P energy: -92.665 tors. eta vs tors. theta energy: -206.538 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2376.169112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.169112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.827359 (E_RNA) where: Base-Base interactions energy: -1727.718 where: short stacking energy: -708.189 Base-Backbone interact. energy: -1.731 local terms energy: -650.378473 where: bonds (distance) C4'-P energy: -110.148 bonds (distance) P-C4' energy: -113.318 flat angles C4'-P-C4' energy: -139.832 flat angles P-C4'-P energy: -84.456 tors. eta vs tors. theta energy: -202.624 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2316.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.025203 (E_RNA) where: Base-Base interactions energy: -1658.025 where: short stacking energy: -676.211 Base-Backbone interact. energy: 0.081 local terms energy: -662.081437 where: bonds (distance) C4'-P energy: -116.472 bonds (distance) P-C4' energy: -119.295 flat angles C4'-P-C4' energy: -134.523 flat angles P-C4'-P energy: -89.554 tors. eta vs tors. theta energy: -202.238 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2223.318459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.318459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.917392 (E_RNA) where: Base-Base interactions energy: -1622.038 where: short stacking energy: -662.733 Base-Backbone interact. energy: -0.813 local terms energy: -606.065765 where: bonds (distance) C4'-P energy: -108.437 bonds (distance) P-C4' energy: -109.959 flat angles C4'-P-C4' energy: -124.279 flat angles P-C4'-P energy: -69.997 tors. eta vs tors. theta energy: -193.394 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2136.320637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.320637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.874951 (E_RNA) where: Base-Base interactions energy: -1554.396 where: short stacking energy: -638.150 Base-Backbone interact. energy: -0.900 local terms energy: -589.578806 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -109.503 flat angles C4'-P-C4' energy: -124.956 flat angles P-C4'-P energy: -83.291 tors. eta vs tors. theta energy: -186.373 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2141.215025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.215025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.864943 (E_RNA) where: Base-Base interactions energy: -1565.827 where: short stacking energy: -632.027 Base-Backbone interact. energy: -3.122 local terms energy: -577.915884 where: bonds (distance) C4'-P energy: -91.196 bonds (distance) P-C4' energy: -105.672 flat angles C4'-P-C4' energy: -120.979 flat angles P-C4'-P energy: -85.457 tors. eta vs tors. theta energy: -174.611 Dist. restrs. and SS energy: 5.650 (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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -2015.924001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.924001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.116416 (E_RNA) where: Base-Base interactions energy: -1462.161 where: short stacking energy: -584.267 Base-Backbone interact. energy: -1.218 local terms energy: -558.737046 where: bonds (distance) C4'-P energy: -78.472 bonds (distance) P-C4' energy: -109.618 flat angles C4'-P-C4' energy: -116.621 flat angles P-C4'-P energy: -81.124 tors. eta vs tors. theta energy: -172.902 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2569.061233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.061233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.692155 (E_RNA) where: Base-Base interactions energy: -1832.448 where: short stacking energy: -753.900 Base-Backbone interact. energy: -1.977 local terms energy: -736.267493 where: bonds (distance) C4'-P energy: -128.446 bonds (distance) P-C4' energy: -132.561 flat angles C4'-P-C4' energy: -154.004 flat angles P-C4'-P energy: -111.716 tors. eta vs tors. theta energy: -209.541 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: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2510.651963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.651963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.964880 (E_RNA) where: Base-Base interactions energy: -1814.028 where: short stacking energy: -731.450 Base-Backbone interact. energy: -0.318 local terms energy: -698.619082 where: bonds (distance) C4'-P energy: -116.262 bonds (distance) P-C4' energy: -117.804 flat angles C4'-P-C4' energy: -155.776 flat angles P-C4'-P energy: -96.402 tors. eta vs tors. theta energy: -212.375 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2491.865489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.865489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.700531 (E_RNA) where: Base-Base interactions energy: -1801.623 where: short stacking energy: -740.372 Base-Backbone interact. energy: -1.304 local terms energy: -692.773714 where: bonds (distance) C4'-P energy: -113.993 bonds (distance) P-C4' energy: -114.607 flat angles C4'-P-C4' energy: -148.633 flat angles P-C4'-P energy: -98.894 tors. eta vs tors. theta energy: -216.647 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2388.656842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.656842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.978474 (E_RNA) where: Base-Base interactions energy: -1727.761 where: short stacking energy: -702.403 Base-Backbone interact. energy: -2.436 local terms energy: -663.781632 where: bonds (distance) C4'-P energy: -114.350 bonds (distance) P-C4' energy: -111.080 flat angles C4'-P-C4' energy: -143.610 flat angles P-C4'-P energy: -97.519 tors. eta vs tors. theta energy: -197.222 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2382.779914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.779914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.966984 (E_RNA) where: Base-Base interactions energy: -1749.077 where: short stacking energy: -728.772 Base-Backbone interact. energy: -1.622 local terms energy: -634.268606 where: bonds (distance) C4'-P energy: -109.142 bonds (distance) P-C4' energy: -107.867 flat angles C4'-P-C4' energy: -140.178 flat angles P-C4'-P energy: -76.446 tors. eta vs tors. theta energy: -200.634 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2322.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.574509 (E_RNA) where: Base-Base interactions energy: -1687.113 where: short stacking energy: -698.944 Base-Backbone interact. energy: -2.450 local terms energy: -639.011929 where: bonds (distance) C4'-P energy: -104.829 bonds (distance) P-C4' energy: -102.463 flat angles C4'-P-C4' energy: -146.667 flat angles P-C4'-P energy: -80.080 tors. eta vs tors. theta energy: -204.973 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2224.423877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.423877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.511221 (E_RNA) where: Base-Base interactions energy: -1598.709 where: short stacking energy: -629.989 Base-Backbone interact. energy: -1.389 local terms energy: -628.412942 where: bonds (distance) C4'-P energy: -122.052 bonds (distance) P-C4' energy: -110.025 flat angles C4'-P-C4' energy: -143.454 flat angles P-C4'-P energy: -76.016 tors. eta vs tors. theta energy: -176.865 Dist. restrs. and SS energy: 4.087 (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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2160.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.854022 (E_RNA) where: Base-Base interactions energy: -1560.638 where: short stacking energy: -629.092 Base-Backbone interact. energy: -0.192 local terms energy: -606.023450 where: bonds (distance) C4'-P energy: -85.865 bonds (distance) P-C4' energy: -110.928 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -194.980 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2132.419126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.419126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.069090 (E_RNA) where: Base-Base interactions energy: -1535.083 where: short stacking energy: -632.741 Base-Backbone interact. energy: 1.164 local terms energy: -603.149505 where: bonds (distance) C4'-P energy: -110.107 bonds (distance) P-C4' energy: -109.643 flat angles C4'-P-C4' energy: -122.291 flat angles P-C4'-P energy: -73.870 tors. eta vs tors. theta energy: -187.239 Dist. restrs. and SS energy: 4.650 (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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -2022.294312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.294312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.472832 (E_RNA) where: Base-Base interactions energy: -1436.333 where: short stacking energy: -591.050 Base-Backbone interact. energy: 2.090 local terms energy: -600.229224 where: bonds (distance) C4'-P energy: -114.369 bonds (distance) P-C4' energy: -103.591 flat angles C4'-P-C4' energy: -119.662 flat angles P-C4'-P energy: -86.252 tors. eta vs tors. theta energy: -176.355 Dist. restrs. and SS energy: 12.179 (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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2564.323356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.323356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.058283 (E_RNA) where: Base-Base interactions energy: -1831.223 where: short stacking energy: -760.791 Base-Backbone interact. energy: -0.937 local terms energy: -734.898163 where: bonds (distance) C4'-P energy: -130.110 bonds (distance) P-C4' energy: -129.515 flat angles C4'-P-C4' energy: -160.512 flat angles P-C4'-P energy: -94.607 tors. eta vs tors. theta energy: -220.154 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2499.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.351375 (E_RNA) where: Base-Base interactions energy: -1785.332 where: short stacking energy: -749.013 Base-Backbone interact. energy: -1.908 local terms energy: -717.111946 where: bonds (distance) C4'-P energy: -136.331 bonds (distance) P-C4' energy: -123.914 flat angles C4'-P-C4' energy: -152.615 flat angles P-C4'-P energy: -91.158 tors. eta vs tors. theta energy: -213.093 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2471.442419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.442419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.402376 (E_RNA) where: Base-Base interactions energy: -1791.003 where: short stacking energy: -736.738 Base-Backbone interact. energy: -2.288 local terms energy: -682.111257 where: bonds (distance) C4'-P energy: -119.513 bonds (distance) P-C4' energy: -113.652 flat angles C4'-P-C4' energy: -144.353 flat angles P-C4'-P energy: -92.300 tors. eta vs tors. theta energy: -212.292 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2428.849814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.849814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.214836 (E_RNA) where: Base-Base interactions energy: -1717.890 where: short stacking energy: -697.246 Base-Backbone interact. energy: 2.315 local terms energy: -715.639974 where: bonds (distance) C4'-P energy: -139.526 bonds (distance) P-C4' energy: -123.786 flat angles C4'-P-C4' energy: -154.184 flat angles P-C4'-P energy: -93.606 tors. eta vs tors. theta energy: -204.538 Dist. restrs. and SS energy: 2.365 (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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2375.311621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.311621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.468807 (E_RNA) where: Base-Base interactions energy: -1698.358 where: short stacking energy: -694.311 Base-Backbone interact. energy: -2.371 local terms energy: -676.740027 where: bonds (distance) C4'-P energy: -115.434 bonds (distance) P-C4' energy: -118.923 flat angles C4'-P-C4' energy: -147.600 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -205.417 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2283.694057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.694057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.259178 (E_RNA) where: Base-Base interactions energy: -1663.963 where: short stacking energy: -696.036 Base-Backbone interact. energy: 0.015 local terms energy: -625.311625 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -104.654 flat angles C4'-P-C4' energy: -141.300 flat angles P-C4'-P energy: -79.001 tors. eta vs tors. theta energy: -191.491 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2264.920552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.529359 (E_RNA) where: Base-Base interactions energy: -1656.999 where: short stacking energy: -678.910 Base-Backbone interact. energy: 2.467 local terms energy: -614.997953 where: bonds (distance) C4'-P energy: -100.466 bonds (distance) P-C4' energy: -107.595 flat angles C4'-P-C4' energy: -129.704 flat angles P-C4'-P energy: -85.780 tors. eta vs tors. theta energy: -191.454 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2215.279257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.279257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.403198 (E_RNA) where: Base-Base interactions energy: -1630.963 where: short stacking energy: -662.600 Base-Backbone interact. energy: 2.334 local terms energy: -589.774262 where: bonds (distance) C4'-P energy: -94.010 bonds (distance) P-C4' energy: -107.785 flat angles C4'-P-C4' energy: -126.163 flat angles P-C4'-P energy: -84.559 tors. eta vs tors. theta energy: -177.258 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2106.382017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.382017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.307145 (E_RNA) where: Base-Base interactions energy: -1531.615 where: short stacking energy: -630.277 Base-Backbone interact. energy: -2.254 local terms energy: -580.437203 where: bonds (distance) C4'-P energy: -88.861 bonds (distance) P-C4' energy: -98.843 flat angles C4'-P-C4' energy: -125.084 flat angles P-C4'-P energy: -76.957 tors. eta vs tors. theta energy: -190.692 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -2029.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.961440 (E_RNA) where: Base-Base interactions energy: -1498.693 where: short stacking energy: -601.831 Base-Backbone interact. energy: 9.302 local terms energy: -552.570369 where: bonds (distance) C4'-P energy: -85.648 bonds (distance) P-C4' energy: -98.684 flat angles C4'-P-C4' energy: -121.511 flat angles P-C4'-P energy: -66.356 tors. eta vs tors. theta energy: -180.372 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2554.034563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.034563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.735684 (E_RNA) where: Base-Base interactions energy: -1845.146 where: short stacking energy: -770.514 Base-Backbone interact. energy: -1.948 local terms energy: -708.641872 where: bonds (distance) C4'-P energy: -115.178 bonds (distance) P-C4' energy: -137.858 flat angles C4'-P-C4' energy: -149.914 flat angles P-C4'-P energy: -91.255 tors. eta vs tors. theta energy: -214.436 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2508.016646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.949823 (E_RNA) where: Base-Base interactions energy: -1793.568 where: short stacking energy: -739.679 Base-Backbone interact. energy: -3.393 local terms energy: -713.989417 where: bonds (distance) C4'-P energy: -129.104 bonds (distance) P-C4' energy: -118.913 flat angles C4'-P-C4' energy: -152.591 flat angles P-C4'-P energy: -96.395 tors. eta vs tors. theta energy: -216.986 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2482.154850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.154850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.814021 (E_RNA) where: Base-Base interactions energy: -1754.601 where: short stacking energy: -741.869 Base-Backbone interact. energy: -4.489 local terms energy: -725.723672 where: bonds (distance) C4'-P energy: -119.025 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -148.788 flat angles P-C4'-P energy: -102.692 tors. eta vs tors. theta energy: -223.416 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2408.580403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.943100 (E_RNA) where: Base-Base interactions energy: -1723.321 where: short stacking energy: -690.827 Base-Backbone interact. energy: 2.298 local terms energy: -689.920549 where: bonds (distance) C4'-P energy: -121.618 bonds (distance) P-C4' energy: -122.574 flat angles C4'-P-C4' energy: -148.930 flat angles P-C4'-P energy: -91.120 tors. eta vs tors. theta energy: -205.678 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2355.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.585706 (E_RNA) where: Base-Base interactions energy: -1694.705 where: short stacking energy: -696.542 Base-Backbone interact. energy: -2.496 local terms energy: -661.385078 where: bonds (distance) C4'-P energy: -113.187 bonds (distance) P-C4' energy: -112.746 flat angles C4'-P-C4' energy: -149.638 flat angles P-C4'-P energy: -78.490 tors. eta vs tors. theta energy: -207.324 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: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2313.128455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.128455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.124861 (E_RNA) where: Base-Base interactions energy: -1652.669 where: short stacking energy: -676.676 Base-Backbone interact. energy: 0.721 local terms energy: -665.176157 where: bonds (distance) C4'-P energy: -117.244 bonds (distance) P-C4' energy: -121.873 flat angles C4'-P-C4' energy: -146.456 flat angles P-C4'-P energy: -78.911 tors. eta vs tors. theta energy: -200.693 Dist. restrs. and SS energy: 3.996 (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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2215.563720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.563720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.749337 (E_RNA) where: Base-Base interactions energy: -1614.430 where: short stacking energy: -667.759 Base-Backbone interact. energy: 0.710 local terms energy: -607.029779 where: bonds (distance) C4'-P energy: -99.066 bonds (distance) P-C4' energy: -106.219 flat angles C4'-P-C4' energy: -133.761 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -189.215 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2174.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.941027 (E_RNA) where: Base-Base interactions energy: -1565.757 where: short stacking energy: -631.995 Base-Backbone interact. energy: -0.955 local terms energy: -613.229321 where: bonds (distance) C4'-P energy: -99.831 bonds (distance) P-C4' energy: -119.788 flat angles C4'-P-C4' energy: -133.758 flat angles P-C4'-P energy: -83.481 tors. eta vs tors. theta energy: -176.371 Dist. restrs. and SS energy: 5.461 (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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2073.211651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.211651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.163605 (E_RNA) where: Base-Base interactions energy: -1498.633 where: short stacking energy: -596.921 Base-Backbone interact. energy: -0.532 local terms energy: -582.998530 where: bonds (distance) C4'-P energy: -101.237 bonds (distance) P-C4' energy: -106.452 flat angles C4'-P-C4' energy: -123.138 flat angles P-C4'-P energy: -70.182 tors. eta vs tors. theta energy: -181.990 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -2028.751254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.751254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.561269 (E_RNA) where: Base-Base interactions energy: -1494.397 where: short stacking energy: -601.432 Base-Backbone interact. energy: 2.847 local terms energy: -553.011622 where: bonds (distance) C4'-P energy: -79.441 bonds (distance) P-C4' energy: -95.731 flat angles C4'-P-C4' energy: -127.194 flat angles P-C4'-P energy: -82.161 tors. eta vs tors. theta energy: -168.485 Dist. restrs. and SS energy: 15.810 (S_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: 475 Temperature: 0.900000 Total energy: -2553.985710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.985710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.658481 (E_RNA) where: Base-Base interactions energy: -1816.773 where: short stacking energy: -739.850 Base-Backbone interact. energy: 0.527 local terms energy: -742.412560 where: bonds (distance) C4'-P energy: -138.816 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -150.386 flat angles P-C4'-P energy: -106.844 tors. eta vs tors. theta energy: -219.012 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2510.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.309814 (E_RNA) where: Base-Base interactions energy: -1786.998 where: short stacking energy: -752.390 Base-Backbone interact. energy: -2.652 local terms energy: -722.659875 where: bonds (distance) C4'-P energy: -120.714 bonds (distance) P-C4' energy: -123.088 flat angles C4'-P-C4' energy: -150.046 flat angles P-C4'-P energy: -112.778 tors. eta vs tors. theta energy: -216.033 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2476.334644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.334644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.148594 (E_RNA) where: Base-Base interactions energy: -1772.328 where: short stacking energy: -735.035 Base-Backbone interact. energy: -2.997 local terms energy: -703.824172 where: bonds (distance) C4'-P energy: -119.378 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -148.604 flat angles P-C4'-P energy: -103.161 tors. eta vs tors. theta energy: -216.233 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2408.922878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.922878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.556801 (E_RNA) where: Base-Base interactions energy: -1734.013 where: short stacking energy: -701.870 Base-Backbone interact. energy: -3.534 local terms energy: -675.010068 where: bonds (distance) C4'-P energy: -116.796 bonds (distance) P-C4' energy: -120.204 flat angles C4'-P-C4' energy: -149.396 flat angles P-C4'-P energy: -86.603 tors. eta vs tors. theta energy: -202.011 Dist. restrs. and SS energy: 3.634 (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: 475 Temperature: 1.100000 Total energy: -2340.480880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.480880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.684778 (E_RNA) where: Base-Base interactions energy: -1686.538 where: short stacking energy: -674.214 Base-Backbone interact. energy: -0.434 local terms energy: -656.712620 where: bonds (distance) C4'-P energy: -111.422 bonds (distance) P-C4' energy: -111.677 flat angles C4'-P-C4' energy: -138.024 flat angles P-C4'-P energy: -96.535 tors. eta vs tors. theta energy: -199.054 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2341.423113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.423113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.242333 (E_RNA) where: Base-Base interactions energy: -1675.552 where: short stacking energy: -705.585 Base-Backbone interact. energy: -0.698 local terms energy: -670.992084 where: bonds (distance) C4'-P energy: -121.381 bonds (distance) P-C4' energy: -114.669 flat angles C4'-P-C4' energy: -133.456 flat angles P-C4'-P energy: -87.589 tors. eta vs tors. theta energy: -213.896 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2254.569159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.569159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.281221 (E_RNA) where: Base-Base interactions energy: -1641.206 where: short stacking energy: -651.746 Base-Backbone interact. energy: -0.398 local terms energy: -615.676934 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -110.092 flat angles C4'-P-C4' energy: -127.356 flat angles P-C4'-P energy: -74.042 tors. eta vs tors. theta energy: -191.634 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2176.230315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.230315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.811574 (E_RNA) where: Base-Base interactions energy: -1582.275 where: short stacking energy: -621.536 Base-Backbone interact. energy: -3.540 local terms energy: -600.996756 where: bonds (distance) C4'-P energy: -97.371 bonds (distance) P-C4' energy: -100.155 flat angles C4'-P-C4' energy: -125.095 flat angles P-C4'-P energy: -83.641 tors. eta vs tors. theta energy: -194.735 Dist. restrs. and SS energy: 10.581 (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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2113.346298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.346298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.366194 (E_RNA) where: Base-Base interactions energy: -1543.600 where: short stacking energy: -614.265 Base-Backbone interact. energy: -1.870 local terms energy: -572.895875 where: bonds (distance) C4'-P energy: -107.822 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -115.034 flat angles P-C4'-P energy: -79.672 tors. eta vs tors. theta energy: -187.215 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -2031.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.545481 (E_RNA) where: Base-Base interactions energy: -1477.019 where: short stacking energy: -590.762 Base-Backbone interact. energy: -1.356 local terms energy: -558.170713 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -103.071 flat angles C4'-P-C4' energy: -119.640 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -166.365 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2537.886380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.886380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.606907 (E_RNA) where: Base-Base interactions energy: -1818.456 where: short stacking energy: -758.503 Base-Backbone interact. energy: 0.675 local terms energy: -721.826158 where: bonds (distance) C4'-P energy: -132.505 bonds (distance) P-C4' energy: -121.911 flat angles C4'-P-C4' energy: -151.142 flat angles P-C4'-P energy: -97.626 tors. eta vs tors. theta energy: -218.643 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2554.936155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.936155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.157049 (E_RNA) where: Base-Base interactions energy: -1810.321 where: short stacking energy: -750.601 Base-Backbone interact. energy: -0.836 local terms energy: -746.000102 where: bonds (distance) C4'-P energy: -133.819 bonds (distance) P-C4' energy: -141.436 flat angles C4'-P-C4' energy: -158.606 flat angles P-C4'-P energy: -92.983 tors. eta vs tors. theta energy: -219.156 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2483.112368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.112368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.161417 (E_RNA) where: Base-Base interactions energy: -1777.141 where: short stacking energy: -739.212 Base-Backbone interact. energy: -4.524 local terms energy: -704.495872 where: bonds (distance) C4'-P energy: -114.591 bonds (distance) P-C4' energy: -122.738 flat angles C4'-P-C4' energy: -154.686 flat angles P-C4'-P energy: -97.356 tors. eta vs tors. theta energy: -215.125 Dist. restrs. and SS energy: 3.049 (S_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: 476 Temperature: 1.050000 Total energy: -2372.589331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.589331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.306655 (E_RNA) where: Base-Base interactions energy: -1708.423 where: short stacking energy: -724.498 Base-Backbone interact. energy: -2.133 local terms energy: -663.750673 where: bonds (distance) C4'-P energy: -125.311 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -140.988 flat angles P-C4'-P energy: -88.103 tors. eta vs tors. theta energy: -199.429 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2344.337605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.337605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.816879 (E_RNA) where: Base-Base interactions energy: -1682.981 where: short stacking energy: -701.608 Base-Backbone interact. energy: 0.105 local terms energy: -663.941290 where: bonds (distance) C4'-P energy: -107.539 bonds (distance) P-C4' energy: -117.638 flat angles C4'-P-C4' energy: -140.066 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -203.121 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2292.544644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.544644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.827476 (E_RNA) where: Base-Base interactions energy: -1639.461 where: short stacking energy: -665.467 Base-Backbone interact. energy: -2.745 local terms energy: -655.621537 where: bonds (distance) C4'-P energy: -108.861 bonds (distance) P-C4' energy: -124.473 flat angles C4'-P-C4' energy: -139.395 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -195.929 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2231.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.879625 (E_RNA) where: Base-Base interactions energy: -1625.568 where: short stacking energy: -642.966 Base-Backbone interact. energy: -2.709 local terms energy: -609.602630 where: bonds (distance) C4'-P energy: -103.076 bonds (distance) P-C4' energy: -109.617 flat angles C4'-P-C4' energy: -124.438 flat angles P-C4'-P energy: -73.579 tors. eta vs tors. theta energy: -198.892 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2196.691031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.357855 (E_RNA) where: Base-Base interactions energy: -1603.287 where: short stacking energy: -646.298 Base-Backbone interact. energy: -0.901 local terms energy: -599.169575 where: bonds (distance) C4'-P energy: -88.991 bonds (distance) P-C4' energy: -102.095 flat angles C4'-P-C4' energy: -129.577 flat angles P-C4'-P energy: -95.638 tors. eta vs tors. theta energy: -182.868 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2136.034110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.034110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.719064 (E_RNA) where: Base-Base interactions energy: -1524.587 where: short stacking energy: -636.929 Base-Backbone interact. energy: -1.621 local terms energy: -614.510885 where: bonds (distance) C4'-P energy: -101.320 bonds (distance) P-C4' energy: -113.890 flat angles C4'-P-C4' energy: -133.765 flat angles P-C4'-P energy: -85.811 tors. eta vs tors. theta energy: -179.726 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -2043.520917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.520917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.570757 (E_RNA) where: Base-Base interactions energy: -1512.934 where: short stacking energy: -622.160 Base-Backbone interact. energy: 1.684 local terms energy: -539.320725 where: bonds (distance) C4'-P energy: -91.742 bonds (distance) P-C4' energy: -99.366 flat angles C4'-P-C4' energy: -119.778 flat angles P-C4'-P energy: -68.461 tors. eta vs tors. theta energy: -159.974 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2562.466530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.466530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.403334 (E_RNA) where: Base-Base interactions energy: -1828.667 where: short stacking energy: -745.739 Base-Backbone interact. energy: -3.585 local terms energy: -733.152008 where: bonds (distance) C4'-P energy: -125.170 bonds (distance) P-C4' energy: -131.308 flat angles C4'-P-C4' energy: -144.665 flat angles P-C4'-P energy: -111.730 tors. eta vs tors. theta energy: -220.279 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2510.320886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.320886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.343997 (E_RNA) where: Base-Base interactions energy: -1791.234 where: short stacking energy: -738.018 Base-Backbone interact. energy: -0.537 local terms energy: -724.573293 where: bonds (distance) C4'-P energy: -131.488 bonds (distance) P-C4' energy: -124.671 flat angles C4'-P-C4' energy: -151.289 flat angles P-C4'-P energy: -105.979 tors. eta vs tors. theta energy: -211.146 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2464.263693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.263693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.748629 (E_RNA) where: Base-Base interactions energy: -1771.235 where: short stacking energy: -717.416 Base-Backbone interact. energy: -4.292 local terms energy: -691.221971 where: bonds (distance) C4'-P energy: -125.274 bonds (distance) P-C4' energy: -120.783 flat angles C4'-P-C4' energy: -140.925 flat angles P-C4'-P energy: -92.648 tors. eta vs tors. theta energy: -211.592 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: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2380.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.106759 (E_RNA) where: Base-Base interactions energy: -1703.457 where: short stacking energy: -700.485 Base-Backbone interact. energy: -1.133 local terms energy: -679.517145 where: bonds (distance) C4'-P energy: -111.561 bonds (distance) P-C4' energy: -122.969 flat angles C4'-P-C4' energy: -147.314 flat angles P-C4'-P energy: -99.347 tors. eta vs tors. theta energy: -198.325 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2370.555434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.555434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.150335 (E_RNA) where: Base-Base interactions energy: -1705.377 where: short stacking energy: -716.376 Base-Backbone interact. energy: -2.660 local terms energy: -666.113495 where: bonds (distance) C4'-P energy: -116.088 bonds (distance) P-C4' energy: -104.877 flat angles C4'-P-C4' energy: -144.485 flat angles P-C4'-P energy: -94.137 tors. eta vs tors. theta energy: -206.527 Dist. restrs. and SS energy: 3.595 (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: 477 Temperature: 1.150000 Total energy: -2298.566965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.566965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.087520 (E_RNA) where: Base-Base interactions energy: -1645.780 where: short stacking energy: -692.092 Base-Backbone interact. energy: -0.412 local terms energy: -658.895692 where: bonds (distance) C4'-P energy: -93.988 bonds (distance) P-C4' energy: -118.328 flat angles C4'-P-C4' energy: -135.986 flat angles P-C4'-P energy: -97.914 tors. eta vs tors. theta energy: -212.679 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2251.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.409506 (E_RNA) where: Base-Base interactions energy: -1659.460 where: short stacking energy: -668.124 Base-Backbone interact. energy: -3.061 local terms energy: -591.888749 where: bonds (distance) C4'-P energy: -106.227 bonds (distance) P-C4' energy: -81.916 flat angles C4'-P-C4' energy: -130.846 flat angles P-C4'-P energy: -80.074 tors. eta vs tors. theta energy: -192.826 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2202.510574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.510574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.711835 (E_RNA) where: Base-Base interactions energy: -1595.448 where: short stacking energy: -652.545 Base-Backbone interact. energy: -1.303 local terms energy: -610.960385 where: bonds (distance) C4'-P energy: -100.175 bonds (distance) P-C4' energy: -107.169 flat angles C4'-P-C4' energy: -136.099 flat angles P-C4'-P energy: -82.915 tors. eta vs tors. theta energy: -184.603 Dist. restrs. and SS energy: 5.201 (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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -2122.452549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.452549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.643890 (E_RNA) where: Base-Base interactions energy: -1517.269 where: short stacking energy: -630.240 Base-Backbone interact. energy: -2.893 local terms energy: -605.481760 where: bonds (distance) C4'-P energy: -102.672 bonds (distance) P-C4' energy: -99.802 flat angles C4'-P-C4' energy: -127.538 flat angles P-C4'-P energy: -86.980 tors. eta vs tors. theta energy: -188.490 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -2048.669005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.669005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.309649 (E_RNA) where: Base-Base interactions energy: -1502.316 where: short stacking energy: -601.221 Base-Backbone interact. energy: -0.150 local terms energy: -552.843290 where: bonds (distance) C4'-P energy: -100.502 bonds (distance) P-C4' energy: -81.638 flat angles C4'-P-C4' energy: -123.802 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -187.044 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2548.546854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.546854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.623852 (E_RNA) where: Base-Base interactions energy: -1812.368 where: short stacking energy: -753.782 Base-Backbone interact. energy: -1.167 local terms energy: -738.089266 where: bonds (distance) C4'-P energy: -122.534 bonds (distance) P-C4' energy: -123.730 flat angles C4'-P-C4' energy: -156.284 flat angles P-C4'-P energy: -107.227 tors. eta vs tors. theta energy: -228.314 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2507.294182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.294182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.746245 (E_RNA) where: Base-Base interactions energy: -1782.609 where: short stacking energy: -735.124 Base-Backbone interact. energy: -1.310 local terms energy: -727.827010 where: bonds (distance) C4'-P energy: -137.908 bonds (distance) P-C4' energy: -128.850 flat angles C4'-P-C4' energy: -143.945 flat angles P-C4'-P energy: -104.466 tors. eta vs tors. theta energy: -212.658 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2527.730298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.730298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.555533 (E_RNA) where: Base-Base interactions energy: -1801.283 where: short stacking energy: -744.011 Base-Backbone interact. energy: -2.710 local terms energy: -725.562247 where: bonds (distance) C4'-P energy: -118.382 bonds (distance) P-C4' energy: -123.940 flat angles C4'-P-C4' energy: -148.764 flat angles P-C4'-P energy: -103.972 tors. eta vs tors. theta energy: -230.505 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2383.715441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.715441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.333721 (E_RNA) where: Base-Base interactions energy: -1716.141 where: short stacking energy: -714.740 Base-Backbone interact. energy: 1.180 local terms energy: -673.372382 where: bonds (distance) C4'-P energy: -113.478 bonds (distance) P-C4' energy: -117.591 flat angles C4'-P-C4' energy: -135.252 flat angles P-C4'-P energy: -94.571 tors. eta vs tors. theta energy: -212.480 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2334.590493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.590493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.390337 (E_RNA) where: Base-Base interactions energy: -1676.835 where: short stacking energy: -702.492 Base-Backbone interact. energy: 4.158 local terms energy: -665.713667 where: bonds (distance) C4'-P energy: -105.427 bonds (distance) P-C4' energy: -124.903 flat angles C4'-P-C4' energy: -143.611 flat angles P-C4'-P energy: -85.038 tors. eta vs tors. theta energy: -206.734 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2295.074367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.074367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.978284 (E_RNA) where: Base-Base interactions energy: -1687.085 where: short stacking energy: -695.658 Base-Backbone interact. energy: -2.899 local terms energy: -612.993917 where: bonds (distance) C4'-P energy: -100.811 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -136.697 flat angles P-C4'-P energy: -72.925 tors. eta vs tors. theta energy: -199.918 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2253.326649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.326649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.183965 (E_RNA) where: Base-Base interactions energy: -1659.437 where: short stacking energy: -666.682 Base-Backbone interact. energy: 2.166 local terms energy: -601.913412 where: bonds (distance) C4'-P energy: -110.566 bonds (distance) P-C4' energy: -101.561 flat angles C4'-P-C4' energy: -122.119 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -189.515 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2189.269390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.269390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.007062 (E_RNA) where: Base-Base interactions energy: -1605.305 where: short stacking energy: -664.991 Base-Backbone interact. energy: -0.046 local terms energy: -590.655802 where: bonds (distance) C4'-P energy: -96.951 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -125.411 flat angles P-C4'-P energy: -84.798 tors. eta vs tors. theta energy: -181.389 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2082.650250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.650250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.469839 (E_RNA) where: Base-Base interactions energy: -1494.815 where: short stacking energy: -588.694 Base-Backbone interact. energy: 0.127 local terms energy: -590.781802 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -118.800 flat angles C4'-P-C4' energy: -124.690 flat angles P-C4'-P energy: -88.862 tors. eta vs tors. theta energy: -164.579 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -2042.615458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.615458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.019869 (E_RNA) where: Base-Base interactions energy: -1489.998 where: short stacking energy: -581.018 Base-Backbone interact. energy: 0.518 local terms energy: -558.540132 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -93.157 flat angles C4'-P-C4' energy: -121.898 flat angles P-C4'-P energy: -87.506 tors. eta vs tors. theta energy: -165.039 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2564.732641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.732641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.301091 (E_RNA) where: Base-Base interactions energy: -1820.043 where: short stacking energy: -756.122 Base-Backbone interact. energy: -0.474 local terms energy: -747.784124 where: bonds (distance) C4'-P energy: -129.941 bonds (distance) P-C4' energy: -133.070 flat angles C4'-P-C4' energy: -156.192 flat angles P-C4'-P energy: -100.634 tors. eta vs tors. theta energy: -227.947 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2534.587425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.587425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.143311 (E_RNA) where: Base-Base interactions energy: -1811.680 where: short stacking energy: -754.828 Base-Backbone interact. energy: -1.702 local terms energy: -723.761313 where: bonds (distance) C4'-P energy: -135.530 bonds (distance) P-C4' energy: -122.841 flat angles C4'-P-C4' energy: -145.197 flat angles P-C4'-P energy: -99.427 tors. eta vs tors. theta energy: -220.766 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2484.753735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.753735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.896669 (E_RNA) where: Base-Base interactions energy: -1782.777 where: short stacking energy: -729.880 Base-Backbone interact. energy: -2.083 local terms energy: -703.037144 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -119.811 flat angles C4'-P-C4' energy: -140.873 flat angles P-C4'-P energy: -104.146 tors. eta vs tors. theta energy: -220.427 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2372.127247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.127247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.517773 (E_RNA) where: Base-Base interactions energy: -1700.169 where: short stacking energy: -705.292 Base-Backbone interact. energy: -0.582 local terms energy: -675.766650 where: bonds (distance) C4'-P energy: -123.740 bonds (distance) P-C4' energy: -112.547 flat angles C4'-P-C4' energy: -142.022 flat angles P-C4'-P energy: -95.330 tors. eta vs tors. theta energy: -202.127 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2348.816878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.816878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.695932 (E_RNA) where: Base-Base interactions energy: -1675.274 where: short stacking energy: -701.375 Base-Backbone interact. energy: 1.235 local terms energy: -676.656569 where: bonds (distance) C4'-P energy: -122.048 bonds (distance) P-C4' energy: -113.259 flat angles C4'-P-C4' energy: -146.758 flat angles P-C4'-P energy: -85.425 tors. eta vs tors. theta energy: -209.167 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2322.025023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.025023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.313299 (E_RNA) where: Base-Base interactions energy: -1679.182 where: short stacking energy: -689.302 Base-Backbone interact. energy: -0.123 local terms energy: -646.008098 where: bonds (distance) C4'-P energy: -107.999 bonds (distance) P-C4' energy: -111.215 flat angles C4'-P-C4' energy: -139.114 flat angles P-C4'-P energy: -82.071 tors. eta vs tors. theta energy: -205.608 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: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2206.636653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.636653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.056147 (E_RNA) where: Base-Base interactions energy: -1569.614 where: short stacking energy: -648.319 Base-Backbone interact. energy: -0.813 local terms energy: -638.629032 where: bonds (distance) C4'-P energy: -104.783 bonds (distance) P-C4' energy: -111.261 flat angles C4'-P-C4' energy: -137.692 flat angles P-C4'-P energy: -85.295 tors. eta vs tors. theta energy: -199.599 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2217.473343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.473343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.006370 (E_RNA) where: Base-Base interactions energy: -1601.665 where: short stacking energy: -661.897 Base-Backbone interact. energy: -3.364 local terms energy: -615.976743 where: bonds (distance) C4'-P energy: -117.123 bonds (distance) P-C4' energy: -108.714 flat angles C4'-P-C4' energy: -133.991 flat angles P-C4'-P energy: -68.606 tors. eta vs tors. theta energy: -187.542 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -2119.433119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.433119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.207230 (E_RNA) where: Base-Base interactions energy: -1548.973 where: short stacking energy: -618.222 Base-Backbone interact. energy: -2.758 local terms energy: -571.476319 where: bonds (distance) C4'-P energy: -112.649 bonds (distance) P-C4' energy: -107.636 flat angles C4'-P-C4' energy: -105.288 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -179.843 Dist. restrs. and SS energy: 3.774 (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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -2004.302648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.302648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.418157 (E_RNA) where: Base-Base interactions energy: -1468.254 where: short stacking energy: -605.675 Base-Backbone interact. energy: 2.038 local terms energy: -544.201758 where: bonds (distance) C4'-P energy: -86.541 bonds (distance) P-C4' energy: -94.292 flat angles C4'-P-C4' energy: -127.477 flat angles P-C4'-P energy: -68.639 tors. eta vs tors. theta energy: -167.254 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2562.139703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.139703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.459702 (E_RNA) where: Base-Base interactions energy: -1836.108 where: short stacking energy: -752.734 Base-Backbone interact. energy: -1.688 local terms energy: -727.663470 where: bonds (distance) C4'-P energy: -112.904 bonds (distance) P-C4' energy: -133.734 flat angles C4'-P-C4' energy: -153.805 flat angles P-C4'-P energy: -113.808 tors. eta vs tors. theta energy: -213.412 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2521.310702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.310702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.671880 (E_RNA) where: Base-Base interactions energy: -1791.969 where: short stacking energy: -732.690 Base-Backbone interact. energy: -1.830 local terms energy: -730.872490 where: bonds (distance) C4'-P energy: -114.378 bonds (distance) P-C4' energy: -140.552 flat angles C4'-P-C4' energy: -144.302 flat angles P-C4'-P energy: -120.458 tors. eta vs tors. theta energy: -211.184 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2491.968716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.968716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.529068 (E_RNA) where: Base-Base interactions energy: -1786.989 where: short stacking energy: -742.807 Base-Backbone interact. energy: -3.025 local terms energy: -703.514871 where: bonds (distance) C4'-P energy: -124.589 bonds (distance) P-C4' energy: -125.873 flat angles C4'-P-C4' energy: -145.373 flat angles P-C4'-P energy: -94.248 tors. eta vs tors. theta energy: -213.433 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2372.274226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.274226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.934541 (E_RNA) where: Base-Base interactions energy: -1713.159 where: short stacking energy: -726.017 Base-Backbone interact. energy: -2.110 local terms energy: -660.665385 where: bonds (distance) C4'-P energy: -110.439 bonds (distance) P-C4' energy: -106.303 flat angles C4'-P-C4' energy: -145.137 flat angles P-C4'-P energy: -88.211 tors. eta vs tors. theta energy: -210.576 Dist. restrs. and SS energy: 3.660 (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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2360.726961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.726961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.080252 (E_RNA) where: Base-Base interactions energy: -1707.639 where: short stacking energy: -691.628 Base-Backbone interact. energy: 1.167 local terms energy: -657.608473 where: bonds (distance) C4'-P energy: -115.345 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -135.428 flat angles P-C4'-P energy: -85.482 tors. eta vs tors. theta energy: -206.839 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2266.016977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.016977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.271613 (E_RNA) where: Base-Base interactions energy: -1645.903 where: short stacking energy: -668.848 Base-Backbone interact. energy: -1.429 local terms energy: -620.940021 where: bonds (distance) C4'-P energy: -105.680 bonds (distance) P-C4' energy: -101.643 flat angles C4'-P-C4' energy: -135.310 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -187.787 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2268.942353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.942353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.556032 (E_RNA) where: Base-Base interactions energy: -1650.416 where: short stacking energy: -665.898 Base-Backbone interact. energy: -1.192 local terms energy: -619.948176 where: bonds (distance) C4'-P energy: -104.297 bonds (distance) P-C4' energy: -113.279 flat angles C4'-P-C4' energy: -122.933 flat angles P-C4'-P energy: -77.729 tors. eta vs tors. theta energy: -201.710 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2212.479168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.479168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.277956 (E_RNA) where: Base-Base interactions energy: -1610.083 where: short stacking energy: -649.258 Base-Backbone interact. energy: -1.634 local terms energy: -605.561375 where: bonds (distance) C4'-P energy: -98.604 bonds (distance) P-C4' energy: -97.348 flat angles C4'-P-C4' energy: -132.242 flat angles P-C4'-P energy: -76.531 tors. eta vs tors. theta energy: -200.837 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2047.032046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.032046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.895607 (E_RNA) where: Base-Base interactions energy: -1484.424 where: short stacking energy: -604.854 Base-Backbone interact. energy: 1.471 local terms energy: -569.942285 where: bonds (distance) C4'-P energy: -107.268 bonds (distance) P-C4' energy: -98.823 flat angles C4'-P-C4' energy: -114.291 flat angles P-C4'-P energy: -79.934 tors. eta vs tors. theta energy: -169.627 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -2030.091812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.091812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.335393 (E_RNA) where: Base-Base interactions energy: -1455.032 where: short stacking energy: -580.775 Base-Backbone interact. energy: -1.141 local terms energy: -579.162759 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -112.002 flat angles C4'-P-C4' energy: -141.003 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -176.004 Dist. restrs. and SS energy: 5.244 (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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2544.181551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.181551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.863440 (E_RNA) where: Base-Base interactions energy: -1821.065 where: short stacking energy: -749.970 Base-Backbone interact. energy: -1.137 local terms energy: -724.660635 where: bonds (distance) C4'-P energy: -117.445 bonds (distance) P-C4' energy: -134.158 flat angles C4'-P-C4' energy: -151.666 flat angles P-C4'-P energy: -105.378 tors. eta vs tors. theta energy: -216.014 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2547.813090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.813090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.364973 (E_RNA) where: Base-Base interactions energy: -1800.541 where: short stacking energy: -754.171 Base-Backbone interact. energy: -0.505 local terms energy: -754.319456 where: bonds (distance) C4'-P energy: -147.827 bonds (distance) P-C4' energy: -131.334 flat angles C4'-P-C4' energy: -156.468 flat angles P-C4'-P energy: -102.016 tors. eta vs tors. theta energy: -216.675 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2468.129212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.129212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.903193 (E_RNA) where: Base-Base interactions energy: -1760.853 where: short stacking energy: -734.375 Base-Backbone interact. energy: -3.207 local terms energy: -706.844031 where: bonds (distance) C4'-P energy: -117.228 bonds (distance) P-C4' energy: -126.495 flat angles C4'-P-C4' energy: -147.196 flat angles P-C4'-P energy: -98.539 tors. eta vs tors. theta energy: -217.385 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2403.676020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.676020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.607791 (E_RNA) where: Base-Base interactions energy: -1718.254 where: short stacking energy: -710.292 Base-Backbone interact. energy: 0.816 local terms energy: -689.169665 where: bonds (distance) C4'-P energy: -129.990 bonds (distance) P-C4' energy: -120.836 flat angles C4'-P-C4' energy: -139.952 flat angles P-C4'-P energy: -94.337 tors. eta vs tors. theta energy: -204.055 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2349.225584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.225584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.824573 (E_RNA) where: Base-Base interactions energy: -1671.830 where: short stacking energy: -692.249 Base-Backbone interact. energy: -3.230 local terms energy: -677.764088 where: bonds (distance) C4'-P energy: -120.775 bonds (distance) P-C4' energy: -126.978 flat angles C4'-P-C4' energy: -143.756 flat angles P-C4'-P energy: -95.141 tors. eta vs tors. theta energy: -191.114 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2308.658091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.658091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.620268 (E_RNA) where: Base-Base interactions energy: -1651.310 where: short stacking energy: -677.927 Base-Backbone interact. energy: -1.471 local terms energy: -658.839007 where: bonds (distance) C4'-P energy: -109.783 bonds (distance) P-C4' energy: -135.068 flat angles C4'-P-C4' energy: -145.683 flat angles P-C4'-P energy: -79.672 tors. eta vs tors. theta energy: -188.631 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2258.212961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.212961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.160898 (E_RNA) where: Base-Base interactions energy: -1603.023 where: short stacking energy: -673.645 Base-Backbone interact. energy: -1.102 local terms energy: -659.036124 where: bonds (distance) C4'-P energy: -116.353 bonds (distance) P-C4' energy: -108.972 flat angles C4'-P-C4' energy: -140.315 flat angles P-C4'-P energy: -96.796 tors. eta vs tors. theta energy: -196.600 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2215.474832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.474832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.667183 (E_RNA) where: Base-Base interactions energy: -1581.748 where: short stacking energy: -642.888 Base-Backbone interact. energy: -1.198 local terms energy: -636.720753 where: bonds (distance) C4'-P energy: -104.922 bonds (distance) P-C4' energy: -122.471 flat angles C4'-P-C4' energy: -134.281 flat angles P-C4'-P energy: -83.343 tors. eta vs tors. theta energy: -191.704 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: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2123.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.547604 (E_RNA) where: Base-Base interactions energy: -1531.570 where: short stacking energy: -619.101 Base-Backbone interact. energy: -2.261 local terms energy: -595.717503 where: bonds (distance) C4'-P energy: -110.695 bonds (distance) P-C4' energy: -111.057 flat angles C4'-P-C4' energy: -120.489 flat angles P-C4'-P energy: -75.564 tors. eta vs tors. theta energy: -177.911 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -2046.429313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.429313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.047877 (E_RNA) where: Base-Base interactions energy: -1481.983 where: short stacking energy: -595.039 Base-Backbone interact. energy: -0.331 local terms energy: -569.733930 where: bonds (distance) C4'-P energy: -95.098 bonds (distance) P-C4' energy: -88.471 flat angles C4'-P-C4' energy: -132.989 flat angles P-C4'-P energy: -74.994 tors. eta vs tors. theta energy: -178.183 Dist. restrs. and SS energy: 5.619 (S_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: 482 Temperature: 0.900000 Total energy: -2552.785839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.785839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.458080 (E_RNA) where: Base-Base interactions energy: -1836.390 where: short stacking energy: -729.860 Base-Backbone interact. energy: 2.813 local terms energy: -720.881416 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -131.071 flat angles C4'-P-C4' energy: -154.226 flat angles P-C4'-P energy: -106.457 tors. eta vs tors. theta energy: -210.107 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2545.698885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.698885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.417171 (E_RNA) where: Base-Base interactions energy: -1825.021 where: short stacking energy: -741.618 Base-Backbone interact. energy: -2.365 local terms energy: -720.030896 where: bonds (distance) C4'-P energy: -140.201 bonds (distance) P-C4' energy: -123.160 flat angles C4'-P-C4' energy: -149.685 flat angles P-C4'-P energy: -93.847 tors. eta vs tors. theta energy: -213.138 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: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2483.183459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.183459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.316667 (E_RNA) where: Base-Base interactions energy: -1776.781 where: short stacking energy: -713.443 Base-Backbone interact. energy: -3.239 local terms energy: -705.296498 where: bonds (distance) C4'-P energy: -107.364 bonds (distance) P-C4' energy: -131.289 flat angles C4'-P-C4' energy: -149.864 flat angles P-C4'-P energy: -101.750 tors. eta vs tors. theta energy: -215.029 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2413.406295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.406295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.409170 (E_RNA) where: Base-Base interactions energy: -1748.725 where: short stacking energy: -708.184 Base-Backbone interact. energy: -2.571 local terms energy: -665.112886 where: bonds (distance) C4'-P energy: -108.336 bonds (distance) P-C4' energy: -116.442 flat angles C4'-P-C4' energy: -148.624 flat angles P-C4'-P energy: -82.241 tors. eta vs tors. theta energy: -209.470 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2340.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.553818 (E_RNA) where: Base-Base interactions energy: -1682.156 where: short stacking energy: -696.708 Base-Backbone interact. energy: -0.323 local terms energy: -662.075072 where: bonds (distance) C4'-P energy: -120.066 bonds (distance) P-C4' energy: -109.043 flat angles C4'-P-C4' energy: -136.119 flat angles P-C4'-P energy: -89.738 tors. eta vs tors. theta energy: -207.110 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2292.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.646538 (E_RNA) where: Base-Base interactions energy: -1648.811 where: short stacking energy: -676.747 Base-Backbone interact. energy: -2.050 local terms energy: -645.785189 where: bonds (distance) C4'-P energy: -109.625 bonds (distance) P-C4' energy: -112.496 flat angles C4'-P-C4' energy: -132.890 flat angles P-C4'-P energy: -84.295 tors. eta vs tors. theta energy: -206.480 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2285.442722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.442722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.309513 (E_RNA) where: Base-Base interactions energy: -1663.212 where: short stacking energy: -671.192 Base-Backbone interact. energy: -0.080 local terms energy: -627.017112 where: bonds (distance) C4'-P energy: -112.401 bonds (distance) P-C4' energy: -95.768 flat angles C4'-P-C4' energy: -135.183 flat angles P-C4'-P energy: -91.473 tors. eta vs tors. theta energy: -192.191 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2181.130500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.508890 (E_RNA) where: Base-Base interactions energy: -1563.979 where: short stacking energy: -613.302 Base-Backbone interact. energy: -1.691 local terms energy: -620.839567 where: bonds (distance) C4'-P energy: -119.392 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -128.390 flat angles P-C4'-P energy: -93.661 tors. eta vs tors. theta energy: -181.846 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -2090.721073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.721073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.344169 (E_RNA) where: Base-Base interactions energy: -1535.922 where: short stacking energy: -625.626 Base-Backbone interact. energy: 1.380 local terms energy: -558.801966 where: bonds (distance) C4'-P energy: -89.278 bonds (distance) P-C4' energy: -115.004 flat angles C4'-P-C4' energy: -114.582 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -171.541 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -2056.768236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.768236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.118054 (E_RNA) where: Base-Base interactions energy: -1502.492 where: short stacking energy: -612.567 Base-Backbone interact. energy: 0.077 local terms energy: -561.702959 where: bonds (distance) C4'-P energy: -98.103 bonds (distance) P-C4' energy: -93.910 flat angles C4'-P-C4' energy: -125.548 flat angles P-C4'-P energy: -80.370 tors. eta vs tors. theta energy: -163.772 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2579.563329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.563329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.365106 (E_RNA) where: Base-Base interactions energy: -1831.910 where: short stacking energy: -776.619 Base-Backbone interact. energy: -2.556 local terms energy: -746.899093 where: bonds (distance) C4'-P energy: -127.518 bonds (distance) P-C4' energy: -134.294 flat angles C4'-P-C4' energy: -147.435 flat angles P-C4'-P energy: -109.329 tors. eta vs tors. theta energy: -228.324 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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2527.461052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.461052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.388670 (E_RNA) where: Base-Base interactions energy: -1814.068 where: short stacking energy: -755.052 Base-Backbone interact. energy: -1.346 local terms energy: -715.974911 where: bonds (distance) C4'-P energy: -128.263 bonds (distance) P-C4' energy: -123.487 flat angles C4'-P-C4' energy: -145.749 flat angles P-C4'-P energy: -106.417 tors. eta vs tors. theta energy: -212.059 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2459.577005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.577005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.941085 (E_RNA) where: Base-Base interactions energy: -1768.447 where: short stacking energy: -720.026 Base-Backbone interact. energy: -3.772 local terms energy: -690.722062 where: bonds (distance) C4'-P energy: -108.393 bonds (distance) P-C4' energy: -121.067 flat angles C4'-P-C4' energy: -151.138 flat angles P-C4'-P energy: -100.983 tors. eta vs tors. theta energy: -209.141 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2421.539433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.539433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.314344 (E_RNA) where: Base-Base interactions energy: -1718.848 where: short stacking energy: -703.762 Base-Backbone interact. energy: -3.000 local terms energy: -704.466859 where: bonds (distance) C4'-P energy: -116.703 bonds (distance) P-C4' energy: -131.471 flat angles C4'-P-C4' energy: -154.155 flat angles P-C4'-P energy: -87.856 tors. eta vs tors. theta energy: -214.281 Dist. restrs. and SS energy: 4.775 (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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2346.935188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.935188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.775469 (E_RNA) where: Base-Base interactions energy: -1692.391 where: short stacking energy: -695.105 Base-Backbone interact. energy: -1.879 local terms energy: -654.506041 where: bonds (distance) C4'-P energy: -102.884 bonds (distance) P-C4' energy: -108.687 flat angles C4'-P-C4' energy: -150.308 flat angles P-C4'-P energy: -97.853 tors. eta vs tors. theta energy: -194.774 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: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2269.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.614365 (E_RNA) where: Base-Base interactions energy: -1660.622 where: short stacking energy: -672.040 Base-Backbone interact. energy: 0.297 local terms energy: -613.288937 where: bonds (distance) C4'-P energy: -91.179 bonds (distance) P-C4' energy: -111.468 flat angles C4'-P-C4' energy: -133.720 flat angles P-C4'-P energy: -83.864 tors. eta vs tors. theta energy: -193.058 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2293.375735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.375735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.424709 (E_RNA) where: Base-Base interactions energy: -1668.879 where: short stacking energy: -693.346 Base-Backbone interact. energy: 2.145 local terms energy: -629.690994 where: bonds (distance) C4'-P energy: -92.563 bonds (distance) P-C4' energy: -113.629 flat angles C4'-P-C4' energy: -132.607 flat angles P-C4'-P energy: -80.924 tors. eta vs tors. theta energy: -209.968 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2220.194464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.194464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.898979 (E_RNA) where: Base-Base interactions energy: -1611.673 where: short stacking energy: -641.758 Base-Backbone interact. energy: 1.028 local terms energy: -616.253711 where: bonds (distance) C4'-P energy: -116.800 bonds (distance) P-C4' energy: -84.447 flat angles C4'-P-C4' energy: -134.708 flat angles P-C4'-P energy: -83.262 tors. eta vs tors. theta energy: -197.037 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2087.371515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.371515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.219383 (E_RNA) where: Base-Base interactions energy: -1511.390 where: short stacking energy: -608.204 Base-Backbone interact. energy: -2.566 local terms energy: -579.263650 where: bonds (distance) C4'-P energy: -83.852 bonds (distance) P-C4' energy: -115.392 flat angles C4'-P-C4' energy: -117.692 flat angles P-C4'-P energy: -87.069 tors. eta vs tors. theta energy: -175.259 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1964.168803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.168803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.554462 (E_RNA) where: Base-Base interactions energy: -1395.873 where: short stacking energy: -576.831 Base-Backbone interact. energy: 1.405 local terms energy: -589.086063 where: bonds (distance) C4'-P energy: -96.066 bonds (distance) P-C4' energy: -106.193 flat angles C4'-P-C4' energy: -125.538 flat angles P-C4'-P energy: -82.076 tors. eta vs tors. theta energy: -179.213 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2574.477694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.477694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.804088 (E_RNA) where: Base-Base interactions energy: -1847.846 where: short stacking energy: -775.136 Base-Backbone interact. energy: -1.148 local terms energy: -727.810147 where: bonds (distance) C4'-P energy: -127.781 bonds (distance) P-C4' energy: -117.197 flat angles C4'-P-C4' energy: -152.922 flat angles P-C4'-P energy: -109.101 tors. eta vs tors. theta energy: -220.809 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2519.320198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.027811 (E_RNA) where: Base-Base interactions energy: -1817.339 where: short stacking energy: -745.275 Base-Backbone interact. energy: -1.580 local terms energy: -704.109278 where: bonds (distance) C4'-P energy: -124.101 bonds (distance) P-C4' energy: -119.846 flat angles C4'-P-C4' energy: -151.281 flat angles P-C4'-P energy: -94.661 tors. eta vs tors. theta energy: -214.221 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2471.588245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.588245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.487111 (E_RNA) where: Base-Base interactions energy: -1765.461 where: short stacking energy: -710.322 Base-Backbone interact. energy: -0.596 local terms energy: -708.430395 where: bonds (distance) C4'-P energy: -130.242 bonds (distance) P-C4' energy: -118.074 flat angles C4'-P-C4' energy: -156.479 flat angles P-C4'-P energy: -97.382 tors. eta vs tors. theta energy: -206.254 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2412.011807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.011807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.644478 (E_RNA) where: Base-Base interactions energy: -1774.540 where: short stacking energy: -724.716 Base-Backbone interact. energy: -2.481 local terms energy: -637.623523 where: bonds (distance) C4'-P energy: -115.704 bonds (distance) P-C4' energy: -105.121 flat angles C4'-P-C4' energy: -141.958 flat angles P-C4'-P energy: -76.139 tors. eta vs tors. theta energy: -198.701 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2341.350989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.350989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.045144 (E_RNA) where: Base-Base interactions energy: -1680.321 where: short stacking energy: -693.369 Base-Backbone interact. energy: -1.577 local terms energy: -664.147650 where: bonds (distance) C4'-P energy: -112.562 bonds (distance) P-C4' energy: -118.383 flat angles C4'-P-C4' energy: -144.695 flat angles P-C4'-P energy: -89.344 tors. eta vs tors. theta energy: -199.164 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: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2297.238908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.238908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.937528 (E_RNA) where: Base-Base interactions energy: -1641.127 where: short stacking energy: -663.065 Base-Backbone interact. energy: -1.718 local terms energy: -660.092787 where: bonds (distance) C4'-P energy: -110.075 bonds (distance) P-C4' energy: -115.829 flat angles C4'-P-C4' energy: -134.901 flat angles P-C4'-P energy: -106.700 tors. eta vs tors. theta energy: -192.588 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2243.617205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.617205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.839275 (E_RNA) where: Base-Base interactions energy: -1630.065 where: short stacking energy: -660.609 Base-Backbone interact. energy: -0.485 local terms energy: -618.289931 where: bonds (distance) C4'-P energy: -102.085 bonds (distance) P-C4' energy: -112.015 flat angles C4'-P-C4' energy: -134.636 flat angles P-C4'-P energy: -84.629 tors. eta vs tors. theta energy: -184.925 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2225.086757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.086757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.096855 (E_RNA) where: Base-Base interactions energy: -1637.016 where: short stacking energy: -658.452 Base-Backbone interact. energy: 2.180 local terms energy: -593.260756 where: bonds (distance) C4'-P energy: -80.320 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -124.839 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -184.019 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2133.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.502402 (E_RNA) where: Base-Base interactions energy: -1516.081 where: short stacking energy: -604.941 Base-Backbone interact. energy: -3.030 local terms energy: -618.391365 where: bonds (distance) C4'-P energy: -114.623 bonds (distance) P-C4' energy: -96.681 flat angles C4'-P-C4' energy: -137.827 flat angles P-C4'-P energy: -87.145 tors. eta vs tors. theta energy: -182.115 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -2036.732337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.732337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.104797 (E_RNA) where: Base-Base interactions energy: -1453.088 where: short stacking energy: -594.020 Base-Backbone interact. energy: -2.521 local terms energy: -591.496313 where: bonds (distance) C4'-P energy: -104.018 bonds (distance) P-C4' energy: -98.434 flat angles C4'-P-C4' energy: -125.103 flat angles P-C4'-P energy: -88.072 tors. eta vs tors. theta energy: -175.869 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2590.574781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.574781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.174098 (E_RNA) where: Base-Base interactions energy: -1835.722 where: short stacking energy: -746.179 Base-Backbone interact. energy: -4.082 local terms energy: -752.369628 where: bonds (distance) C4'-P energy: -133.810 bonds (distance) P-C4' energy: -139.430 flat angles C4'-P-C4' energy: -148.788 flat angles P-C4'-P energy: -104.684 tors. eta vs tors. theta energy: -225.658 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2519.608904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.608904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.883838 (E_RNA) where: Base-Base interactions energy: -1834.069 where: short stacking energy: -750.622 Base-Backbone interact. energy: -1.144 local terms energy: -687.670933 where: bonds (distance) C4'-P energy: -121.034 bonds (distance) P-C4' energy: -111.727 flat angles C4'-P-C4' energy: -146.125 flat angles P-C4'-P energy: -95.286 tors. eta vs tors. theta energy: -213.499 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2473.881192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.881192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.695579 (E_RNA) where: Base-Base interactions energy: -1787.261 where: short stacking energy: -739.814 Base-Backbone interact. energy: 3.893 local terms energy: -694.327464 where: bonds (distance) C4'-P energy: -111.639 bonds (distance) P-C4' energy: -125.743 flat angles C4'-P-C4' energy: -145.485 flat angles P-C4'-P energy: -98.311 tors. eta vs tors. theta energy: -213.148 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2432.529856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.529856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.493757 (E_RNA) where: Base-Base interactions energy: -1750.937 where: short stacking energy: -718.507 Base-Backbone interact. energy: -1.895 local terms energy: -682.661960 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -113.216 flat angles C4'-P-C4' energy: -144.805 flat angles P-C4'-P energy: -101.477 tors. eta vs tors. theta energy: -209.382 Dist. restrs. and SS energy: 2.964 (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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2350.580281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.580281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.603205 (E_RNA) where: Base-Base interactions energy: -1696.149 where: short stacking energy: -698.938 Base-Backbone interact. energy: -3.819 local terms energy: -656.635573 where: bonds (distance) C4'-P energy: -101.049 bonds (distance) P-C4' energy: -108.125 flat angles C4'-P-C4' energy: -142.672 flat angles P-C4'-P energy: -96.089 tors. eta vs tors. theta energy: -208.700 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2297.091001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.091001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.364627 (E_RNA) where: Base-Base interactions energy: -1649.558 where: short stacking energy: -694.775 Base-Backbone interact. energy: -2.139 local terms energy: -648.667528 where: bonds (distance) C4'-P energy: -96.234 bonds (distance) P-C4' energy: -112.789 flat angles C4'-P-C4' energy: -145.647 flat angles P-C4'-P energy: -86.863 tors. eta vs tors. theta energy: -207.135 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2256.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.957987 (E_RNA) where: Base-Base interactions energy: -1648.568 where: short stacking energy: -674.503 Base-Backbone interact. energy: -2.549 local terms energy: -609.840974 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -98.263 flat angles C4'-P-C4' energy: -137.459 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -208.427 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2222.934357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.934357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.605039 (E_RNA) where: Base-Base interactions energy: -1614.502 where: short stacking energy: -658.337 Base-Backbone interact. energy: -0.180 local terms energy: -612.923200 where: bonds (distance) C4'-P energy: -101.629 bonds (distance) P-C4' energy: -101.439 flat angles C4'-P-C4' energy: -120.798 flat angles P-C4'-P energy: -88.367 tors. eta vs tors. theta energy: -200.690 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2161.139627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.139627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.732623 (E_RNA) where: Base-Base interactions energy: -1575.547 where: short stacking energy: -636.760 Base-Backbone interact. energy: 3.138 local terms energy: -593.323977 where: bonds (distance) C4'-P energy: -100.304 bonds (distance) P-C4' energy: -95.409 flat angles C4'-P-C4' energy: -132.203 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -187.910 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -2003.713975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.713975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.799721 (E_RNA) where: Base-Base interactions energy: -1452.618 where: short stacking energy: -607.489 Base-Backbone interact. energy: -0.882 local terms energy: -561.300231 where: bonds (distance) C4'-P energy: -95.489 bonds (distance) P-C4' energy: -104.816 flat angles C4'-P-C4' energy: -127.298 flat angles P-C4'-P energy: -60.767 tors. eta vs tors. theta energy: -172.931 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2565.005427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.005427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.591579 (E_RNA) where: Base-Base interactions energy: -1809.859 where: short stacking energy: -752.128 Base-Backbone interact. energy: -1.828 local terms energy: -754.904899 where: bonds (distance) C4'-P energy: -131.719 bonds (distance) P-C4' energy: -140.591 flat angles C4'-P-C4' energy: -156.746 flat angles P-C4'-P energy: -102.960 tors. eta vs tors. theta energy: -222.890 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2533.497903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.497903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.178453 (E_RNA) where: Base-Base interactions energy: -1821.537 where: short stacking energy: -757.869 Base-Backbone interact. energy: -2.010 local terms energy: -712.631512 where: bonds (distance) C4'-P energy: -140.002 bonds (distance) P-C4' energy: -128.878 flat angles C4'-P-C4' energy: -149.029 flat angles P-C4'-P energy: -81.605 tors. eta vs tors. theta energy: -213.118 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2462.230424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.230424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.180822 (E_RNA) where: Base-Base interactions energy: -1780.137 where: short stacking energy: -738.804 Base-Backbone interact. energy: -1.899 local terms energy: -683.144818 where: bonds (distance) C4'-P energy: -120.551 bonds (distance) P-C4' energy: -124.698 flat angles C4'-P-C4' energy: -146.651 flat angles P-C4'-P energy: -83.315 tors. eta vs tors. theta energy: -207.930 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2416.724941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.041714 (E_RNA) where: Base-Base interactions energy: -1741.028 where: short stacking energy: -717.140 Base-Backbone interact. energy: -2.959 local terms energy: -676.054525 where: bonds (distance) C4'-P energy: -129.319 bonds (distance) P-C4' energy: -103.975 flat angles C4'-P-C4' energy: -149.262 flat angles P-C4'-P energy: -85.289 tors. eta vs tors. theta energy: -208.208 Dist. restrs. and SS energy: 3.317 (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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2350.200916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.200916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.444301 (E_RNA) where: Base-Base interactions energy: -1696.075 where: short stacking energy: -709.948 Base-Backbone interact. energy: -1.268 local terms energy: -657.101461 where: bonds (distance) C4'-P energy: -105.984 bonds (distance) P-C4' energy: -106.214 flat angles C4'-P-C4' energy: -148.715 flat angles P-C4'-P energy: -89.699 tors. eta vs tors. theta energy: -206.488 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2306.143647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.143647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.347423 (E_RNA) where: Base-Base interactions energy: -1656.875 where: short stacking energy: -667.156 Base-Backbone interact. energy: -1.209 local terms energy: -651.263532 where: bonds (distance) C4'-P energy: -115.911 bonds (distance) P-C4' energy: -97.382 flat angles C4'-P-C4' energy: -145.716 flat angles P-C4'-P energy: -96.299 tors. eta vs tors. theta energy: -195.956 Dist. restrs. and SS energy: 3.204 (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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2214.071867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.071867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.320942 (E_RNA) where: Base-Base interactions energy: -1582.848 where: short stacking energy: -618.783 Base-Backbone interact. energy: -2.586 local terms energy: -634.886510 where: bonds (distance) C4'-P energy: -108.716 bonds (distance) P-C4' energy: -119.574 flat angles C4'-P-C4' energy: -127.803 flat angles P-C4'-P energy: -97.944 tors. eta vs tors. theta energy: -180.850 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2194.853885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.853885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.504194 (E_RNA) where: Base-Base interactions energy: -1598.914 where: short stacking energy: -647.471 Base-Backbone interact. energy: -1.019 local terms energy: -598.570630 where: bonds (distance) C4'-P energy: -96.841 bonds (distance) P-C4' energy: -97.655 flat angles C4'-P-C4' energy: -131.427 flat angles P-C4'-P energy: -79.293 tors. eta vs tors. theta energy: -193.355 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2122.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.088773 (E_RNA) where: Base-Base interactions energy: -1535.973 where: short stacking energy: -643.704 Base-Backbone interact. energy: -0.278 local terms energy: -592.837027 where: bonds (distance) C4'-P energy: -98.690 bonds (distance) P-C4' energy: -115.376 flat angles C4'-P-C4' energy: -123.076 flat angles P-C4'-P energy: -83.822 tors. eta vs tors. theta energy: -171.873 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -2012.473514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.473514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.713508 (E_RNA) where: Base-Base interactions energy: -1475.836 where: short stacking energy: -593.533 Base-Backbone interact. energy: -1.317 local terms energy: -541.560896 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -80.274 flat angles C4'-P-C4' energy: -124.541 flat angles P-C4'-P energy: -82.462 tors. eta vs tors. theta energy: -178.952 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2592.663112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.663112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.266245 (E_RNA) where: Base-Base interactions energy: -1872.569 where: short stacking energy: -773.547 Base-Backbone interact. energy: 0.173 local terms energy: -722.870757 where: bonds (distance) C4'-P energy: -114.670 bonds (distance) P-C4' energy: -112.572 flat angles C4'-P-C4' energy: -161.172 flat angles P-C4'-P energy: -113.082 tors. eta vs tors. theta energy: -221.374 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2531.474215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.474215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.457074 (E_RNA) where: Base-Base interactions energy: -1794.576 where: short stacking energy: -738.298 Base-Backbone interact. energy: -0.739 local terms energy: -739.141583 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -139.017 flat angles C4'-P-C4' energy: -156.029 flat angles P-C4'-P energy: -107.172 tors. eta vs tors. theta energy: -216.370 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: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2480.679643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.679643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.439147 (E_RNA) where: Base-Base interactions energy: -1765.774 where: short stacking energy: -727.435 Base-Backbone interact. energy: -3.214 local terms energy: -714.451155 where: bonds (distance) C4'-P energy: -119.452 bonds (distance) P-C4' energy: -132.798 flat angles C4'-P-C4' energy: -148.514 flat angles P-C4'-P energy: -103.743 tors. eta vs tors. theta energy: -209.943 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2419.601636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.601636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.983353 (E_RNA) where: Base-Base interactions energy: -1725.470 where: short stacking energy: -723.165 Base-Backbone interact. energy: -1.523 local terms energy: -694.990882 where: bonds (distance) C4'-P energy: -115.386 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -147.605 flat angles P-C4'-P energy: -99.024 tors. eta vs tors. theta energy: -211.234 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: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2331.125534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.125534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.101280 (E_RNA) where: Base-Base interactions energy: -1682.594 where: short stacking energy: -678.004 Base-Backbone interact. energy: -1.610 local terms energy: -650.897540 where: bonds (distance) C4'-P energy: -103.534 bonds (distance) P-C4' energy: -112.215 flat angles C4'-P-C4' energy: -144.244 flat angles P-C4'-P energy: -95.014 tors. eta vs tors. theta energy: -195.890 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2281.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.852580 (E_RNA) where: Base-Base interactions energy: -1634.765 where: short stacking energy: -676.104 Base-Backbone interact. energy: -1.930 local terms energy: -648.157442 where: bonds (distance) C4'-P energy: -117.012 bonds (distance) P-C4' energy: -112.242 flat angles C4'-P-C4' energy: -130.899 flat angles P-C4'-P energy: -91.512 tors. eta vs tors. theta energy: -196.493 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2258.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.548642 (E_RNA) where: Base-Base interactions energy: -1626.868 where: short stacking energy: -662.788 Base-Backbone interact. energy: -2.154 local terms energy: -635.527024 where: bonds (distance) C4'-P energy: -101.144 bonds (distance) P-C4' energy: -117.361 flat angles C4'-P-C4' energy: -139.068 flat angles P-C4'-P energy: -92.703 tors. eta vs tors. theta energy: -185.252 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2236.833971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.833971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.503396 (E_RNA) where: Base-Base interactions energy: -1624.677 where: short stacking energy: -651.600 Base-Backbone interact. energy: -0.723 local terms energy: -621.103518 where: bonds (distance) C4'-P energy: -95.562 bonds (distance) P-C4' energy: -94.970 flat angles C4'-P-C4' energy: -146.628 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -197.170 Dist. restrs. and SS energy: 9.669 (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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2082.488587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.488587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.332434 (E_RNA) where: Base-Base interactions energy: -1548.540 where: short stacking energy: -625.201 Base-Backbone interact. energy: 2.730 local terms energy: -541.522931 where: bonds (distance) C4'-P energy: -98.789 bonds (distance) P-C4' energy: -93.616 flat angles C4'-P-C4' energy: -118.847 flat angles P-C4'-P energy: -63.120 tors. eta vs tors. theta energy: -167.151 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1980.340629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.340629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.199681 (E_RNA) where: Base-Base interactions energy: -1427.839 where: short stacking energy: -609.338 Base-Backbone interact. energy: -2.300 local terms energy: -567.060601 where: bonds (distance) C4'-P energy: -82.540 bonds (distance) P-C4' energy: -118.722 flat angles C4'-P-C4' energy: -123.318 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -179.444 Dist. restrs. and SS energy: 16.859 (S_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: 488 Temperature: 0.900000 Total energy: -2571.076631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.076631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.970568 (E_RNA) where: Base-Base interactions energy: -1853.032 where: short stacking energy: -788.419 Base-Backbone interact. energy: -2.210 local terms energy: -717.728459 where: bonds (distance) C4'-P energy: -125.686 bonds (distance) P-C4' energy: -122.749 flat angles C4'-P-C4' energy: -152.201 flat angles P-C4'-P energy: -95.667 tors. eta vs tors. theta energy: -221.427 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2519.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.312819 (E_RNA) where: Base-Base interactions energy: -1822.554 where: short stacking energy: -740.798 Base-Backbone interact. energy: -0.567 local terms energy: -699.192455 where: bonds (distance) C4'-P energy: -116.526 bonds (distance) P-C4' energy: -134.782 flat angles C4'-P-C4' energy: -151.694 flat angles P-C4'-P energy: -90.813 tors. eta vs tors. theta energy: -205.379 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2452.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.269549 (E_RNA) where: Base-Base interactions energy: -1746.616 where: short stacking energy: -737.725 Base-Backbone interact. energy: -3.410 local terms energy: -707.244364 where: bonds (distance) C4'-P energy: -125.527 bonds (distance) P-C4' energy: -116.164 flat angles C4'-P-C4' energy: -147.728 flat angles P-C4'-P energy: -102.737 tors. eta vs tors. theta energy: -215.088 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2413.050179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.050179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.653972 (E_RNA) where: Base-Base interactions energy: -1747.786 where: short stacking energy: -720.879 Base-Backbone interact. energy: -1.723 local terms energy: -666.145914 where: bonds (distance) C4'-P energy: -113.222 bonds (distance) P-C4' energy: -110.998 flat angles C4'-P-C4' energy: -136.400 flat angles P-C4'-P energy: -98.506 tors. eta vs tors. theta energy: -207.019 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: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2354.865855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.865855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.147078 (E_RNA) where: Base-Base interactions energy: -1684.194 where: short stacking energy: -708.658 Base-Backbone interact. energy: -2.929 local terms energy: -671.023652 where: bonds (distance) C4'-P energy: -128.997 bonds (distance) P-C4' energy: -109.333 flat angles C4'-P-C4' energy: -137.933 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -198.615 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2223.876665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.876665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.848331 (E_RNA) where: Base-Base interactions energy: -1602.431 where: short stacking energy: -645.582 Base-Backbone interact. energy: -0.401 local terms energy: -625.016576 where: bonds (distance) C4'-P energy: -125.872 bonds (distance) P-C4' energy: -114.506 flat angles C4'-P-C4' energy: -119.923 flat angles P-C4'-P energy: -77.765 tors. eta vs tors. theta energy: -186.951 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2272.471272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.953613 (E_RNA) where: Base-Base interactions energy: -1654.728 where: short stacking energy: -682.630 Base-Backbone interact. energy: 1.535 local terms energy: -631.760075 where: bonds (distance) C4'-P energy: -115.468 bonds (distance) P-C4' energy: -119.928 flat angles C4'-P-C4' energy: -123.717 flat angles P-C4'-P energy: -83.358 tors. eta vs tors. theta energy: -189.289 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. 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: -2189.799382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.799382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.353636 (E_RNA) where: Base-Base interactions energy: -1571.124 where: short stacking energy: -648.911 Base-Backbone interact. energy: -2.913 local terms energy: -620.316414 where: bonds (distance) C4'-P energy: -100.361 bonds (distance) P-C4' energy: -112.237 flat angles C4'-P-C4' energy: -130.410 flat angles P-C4'-P energy: -82.960 tors. eta vs tors. theta energy: -194.349 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2118.797374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.797374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.859430 (E_RNA) where: Base-Base interactions energy: -1548.338 where: short stacking energy: -631.117 Base-Backbone interact. energy: 1.642 local terms energy: -578.163439 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -106.154 flat angles C4'-P-C4' energy: -121.103 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -184.372 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1939.241635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.241635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.803907 (E_RNA) where: Base-Base interactions energy: -1385.369 where: short stacking energy: -599.723 Base-Backbone interact. energy: -2.854 local terms energy: -568.581284 where: bonds (distance) C4'-P energy: -104.683 bonds (distance) P-C4' energy: -101.219 flat angles C4'-P-C4' energy: -133.300 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -165.955 Dist. restrs. and SS energy: 17.562 (S_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: 489 Temperature: 0.900000 Total energy: -2555.404157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.404157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.729615 (E_RNA) where: Base-Base interactions energy: -1850.589 where: short stacking energy: -760.469 Base-Backbone interact. energy: 2.248 local terms energy: -708.388266 where: bonds (distance) C4'-P energy: -122.388 bonds (distance) P-C4' energy: -118.554 flat angles C4'-P-C4' energy: -144.297 flat angles P-C4'-P energy: -104.251 tors. eta vs tors. theta energy: -218.897 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2518.715587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.715587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.127099 (E_RNA) where: Base-Base interactions energy: -1814.005 where: short stacking energy: -750.931 Base-Backbone interact. energy: -1.200 local terms energy: -704.921919 where: bonds (distance) C4'-P energy: -122.653 bonds (distance) P-C4' energy: -110.342 flat angles C4'-P-C4' energy: -145.587 flat angles P-C4'-P energy: -110.020 tors. eta vs tors. theta energy: -216.321 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2440.561765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.561765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.597551 (E_RNA) where: Base-Base interactions energy: -1745.611 where: short stacking energy: -727.429 Base-Backbone interact. energy: -0.742 local terms energy: -699.244774 where: bonds (distance) C4'-P energy: -127.308 bonds (distance) P-C4' energy: -107.333 flat angles C4'-P-C4' energy: -144.259 flat angles P-C4'-P energy: -105.907 tors. eta vs tors. theta energy: -214.438 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2419.244161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.244161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.776151 (E_RNA) where: Base-Base interactions energy: -1726.448 where: short stacking energy: -712.997 Base-Backbone interact. energy: -3.294 local terms energy: -696.034329 where: bonds (distance) C4'-P energy: -110.439 bonds (distance) P-C4' energy: -128.343 flat angles C4'-P-C4' energy: -138.717 flat angles P-C4'-P energy: -105.340 tors. eta vs tors. theta energy: -213.196 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2347.010556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.010556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.453202 (E_RNA) where: Base-Base interactions energy: -1690.373 where: short stacking energy: -679.959 Base-Backbone interact. energy: -2.091 local terms energy: -656.988927 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -115.134 flat angles C4'-P-C4' energy: -127.604 flat angles P-C4'-P energy: -103.896 tors. eta vs tors. theta energy: -194.055 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2331.107009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.107009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.473214 (E_RNA) where: Base-Base interactions energy: -1670.162 where: short stacking energy: -686.048 Base-Backbone interact. energy: 0.225 local terms energy: -669.536047 where: bonds (distance) C4'-P energy: -113.311 bonds (distance) P-C4' energy: -117.541 flat angles C4'-P-C4' energy: -136.330 flat angles P-C4'-P energy: -89.233 tors. eta vs tors. theta energy: -213.120 Dist. restrs. and SS energy: 8.366 (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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2217.124856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.124856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.662198 (E_RNA) where: Base-Base interactions energy: -1608.580 where: short stacking energy: -637.839 Base-Backbone interact. energy: 2.903 local terms energy: -617.985863 where: bonds (distance) C4'-P energy: -117.012 bonds (distance) P-C4' energy: -96.231 flat angles C4'-P-C4' energy: -132.693 flat angles P-C4'-P energy: -88.799 tors. eta vs tors. theta energy: -183.250 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2192.431190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.431190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.255270 (E_RNA) where: Base-Base interactions energy: -1565.946 where: short stacking energy: -639.662 Base-Backbone interact. energy: -1.912 local terms energy: -626.397492 where: bonds (distance) C4'-P energy: -99.880 bonds (distance) P-C4' energy: -118.508 flat angles C4'-P-C4' energy: -126.214 flat angles P-C4'-P energy: -92.049 tors. eta vs tors. theta energy: -189.747 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -2090.829715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.829715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.112629 (E_RNA) where: Base-Base interactions energy: -1525.043 where: short stacking energy: -611.996 Base-Backbone interact. energy: -0.876 local terms energy: -570.193843 where: bonds (distance) C4'-P energy: -90.870 bonds (distance) P-C4' energy: -91.056 flat angles C4'-P-C4' energy: -124.974 flat angles P-C4'-P energy: -72.749 tors. eta vs tors. theta energy: -190.545 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1967.126363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.126363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.595184 (E_RNA) where: Base-Base interactions energy: -1423.954 where: short stacking energy: -597.191 Base-Backbone interact. energy: -2.343 local terms energy: -554.298069 where: bonds (distance) C4'-P energy: -72.005 bonds (distance) P-C4' energy: -96.019 flat angles C4'-P-C4' energy: -129.283 flat angles P-C4'-P energy: -76.381 tors. eta vs tors. theta energy: -180.609 Dist. restrs. and SS energy: 13.469 (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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2567.006939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.006939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.232152 (E_RNA) where: Base-Base interactions energy: -1844.866 where: short stacking energy: -770.032 Base-Backbone interact. energy: 2.078 local terms energy: -727.443786 where: bonds (distance) C4'-P energy: -115.646 bonds (distance) P-C4' energy: -128.742 flat angles C4'-P-C4' energy: -151.644 flat angles P-C4'-P energy: -111.423 tors. eta vs tors. theta energy: -219.989 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2530.649499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.649499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.542132 (E_RNA) where: Base-Base interactions energy: -1787.058 where: short stacking energy: -755.977 Base-Backbone interact. energy: -2.619 local terms energy: -742.865772 where: bonds (distance) C4'-P energy: -126.516 bonds (distance) P-C4' energy: -136.735 flat angles C4'-P-C4' energy: -151.207 flat angles P-C4'-P energy: -102.081 tors. eta vs tors. theta energy: -226.327 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2478.063778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.063778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.925368 (E_RNA) where: Base-Base interactions energy: -1781.161 where: short stacking energy: -726.897 Base-Backbone interact. energy: -1.476 local terms energy: -697.288383 where: bonds (distance) C4'-P energy: -123.644 bonds (distance) P-C4' energy: -123.497 flat angles C4'-P-C4' energy: -138.910 flat angles P-C4'-P energy: -94.429 tors. eta vs tors. theta energy: -216.808 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2402.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.418047 (E_RNA) where: Base-Base interactions energy: -1719.403 where: short stacking energy: -706.972 Base-Backbone interact. energy: -2.784 local terms energy: -685.231246 where: bonds (distance) C4'-P energy: -121.652 bonds (distance) P-C4' energy: -117.943 flat angles C4'-P-C4' energy: -141.646 flat angles P-C4'-P energy: -101.143 tors. eta vs tors. theta energy: -202.846 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2390.078122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.078122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.811352 (E_RNA) where: Base-Base interactions energy: -1716.819 where: short stacking energy: -685.359 Base-Backbone interact. energy: -1.561 local terms energy: -680.431295 where: bonds (distance) C4'-P energy: -127.437 bonds (distance) P-C4' energy: -129.213 flat angles C4'-P-C4' energy: -137.868 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -202.463 Dist. restrs. and SS energy: 8.733 (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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2332.418644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.418644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.064340 (E_RNA) where: Base-Base interactions energy: -1675.391 where: short stacking energy: -691.868 Base-Backbone interact. energy: -1.066 local terms energy: -658.607261 where: bonds (distance) C4'-P energy: -124.423 bonds (distance) P-C4' energy: -93.639 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -90.346 tors. eta vs tors. theta energy: -203.363 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2218.411095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.411095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.602357 (E_RNA) where: Base-Base interactions energy: -1579.714 where: short stacking energy: -641.041 Base-Backbone interact. energy: 0.467 local terms energy: -645.355648 where: bonds (distance) C4'-P energy: -120.457 bonds (distance) P-C4' energy: -122.684 flat angles C4'-P-C4' energy: -131.999 flat angles P-C4'-P energy: -80.906 tors. eta vs tors. theta energy: -189.310 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2165.330697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.330697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.229548 (E_RNA) where: Base-Base interactions energy: -1556.833 where: short stacking energy: -637.825 Base-Backbone interact. energy: -1.703 local terms energy: -612.694023 where: bonds (distance) C4'-P energy: -103.690 bonds (distance) P-C4' energy: -104.524 flat angles C4'-P-C4' energy: -134.572 flat angles P-C4'-P energy: -82.763 tors. eta vs tors. theta energy: -187.146 Dist. restrs. and SS energy: 5.899 (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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -2116.148960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.148960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.451175 (E_RNA) where: Base-Base interactions energy: -1540.274 where: short stacking energy: -634.276 Base-Backbone interact. energy: -0.550 local terms energy: -580.627725 where: bonds (distance) C4'-P energy: -94.625 bonds (distance) P-C4' energy: -111.610 flat angles C4'-P-C4' energy: -124.354 flat angles P-C4'-P energy: -86.876 tors. eta vs tors. theta energy: -163.162 Dist. restrs. and SS energy: 5.302 (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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -2002.594392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.594392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.766944 (E_RNA) where: Base-Base interactions energy: -1447.325 where: short stacking energy: -603.101 Base-Backbone interact. energy: 1.987 local terms energy: -569.428963 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -87.738 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -91.269 tors. eta vs tors. theta energy: -183.978 Dist. restrs. and SS energy: 12.173 (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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2561.795536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.795536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.608952 (E_RNA) where: Base-Base interactions energy: -1848.674 where: short stacking energy: -757.982 Base-Backbone interact. energy: -3.785 local terms energy: -711.149879 where: bonds (distance) C4'-P energy: -116.138 bonds (distance) P-C4' energy: -124.079 flat angles C4'-P-C4' energy: -158.024 flat angles P-C4'-P energy: -102.807 tors. eta vs tors. theta energy: -210.102 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2494.233858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.233858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.226638 (E_RNA) where: Base-Base interactions energy: -1782.243 where: short stacking energy: -742.867 Base-Backbone interact. energy: -2.207 local terms energy: -712.776554 where: bonds (distance) C4'-P energy: -119.958 bonds (distance) P-C4' energy: -127.753 flat angles C4'-P-C4' energy: -150.710 flat angles P-C4'-P energy: -103.366 tors. eta vs tors. theta energy: -210.989 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: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2485.009186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.009186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.440779 (E_RNA) where: Base-Base interactions energy: -1796.242 where: short stacking energy: -741.842 Base-Backbone interact. energy: -2.411 local terms energy: -688.787898 where: bonds (distance) C4'-P energy: -106.327 bonds (distance) P-C4' energy: -120.170 flat angles C4'-P-C4' energy: -156.791 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -210.969 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2405.065539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.487861 (E_RNA) where: Base-Base interactions energy: -1725.739 where: short stacking energy: -720.791 Base-Backbone interact. energy: 2.729 local terms energy: -685.477542 where: bonds (distance) C4'-P energy: -107.465 bonds (distance) P-C4' energy: -127.891 flat angles C4'-P-C4' energy: -148.280 flat angles P-C4'-P energy: -93.952 tors. eta vs tors. theta energy: -207.890 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2350.799217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.799217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.379144 (E_RNA) where: Base-Base interactions energy: -1688.342 where: short stacking energy: -683.641 Base-Backbone interact. energy: -2.884 local terms energy: -667.153012 where: bonds (distance) C4'-P energy: -102.116 bonds (distance) P-C4' energy: -125.831 flat angles C4'-P-C4' energy: -137.261 flat angles P-C4'-P energy: -106.104 tors. eta vs tors. theta energy: -195.840 Dist. restrs. and SS energy: 7.580 (S_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: 491 Temperature: 1.150000 Total energy: -2276.224392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.224392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.114642 (E_RNA) where: Base-Base interactions energy: -1609.538 where: short stacking energy: -659.356 Base-Backbone interact. energy: -1.131 local terms energy: -670.446484 where: bonds (distance) C4'-P energy: -122.857 bonds (distance) P-C4' energy: -117.772 flat angles C4'-P-C4' energy: -133.038 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -202.702 Dist. restrs. and SS energy: 4.890 (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: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2226.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.060924 (E_RNA) where: Base-Base interactions energy: -1599.507 where: short stacking energy: -658.890 Base-Backbone interact. energy: -1.826 local terms energy: -627.727269 where: bonds (distance) C4'-P energy: -105.465 bonds (distance) P-C4' energy: -114.017 flat angles C4'-P-C4' energy: -132.766 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -193.418 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2175.222745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.222745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.279108 (E_RNA) where: Base-Base interactions energy: -1575.206 where: short stacking energy: -633.763 Base-Backbone interact. energy: -2.857 local terms energy: -602.216191 where: bonds (distance) C4'-P energy: -99.994 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -133.919 flat angles P-C4'-P energy: -72.957 tors. eta vs tors. theta energy: -202.006 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2092.237925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.237925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.518067 (E_RNA) where: Base-Base interactions energy: -1495.587 where: short stacking energy: -618.675 Base-Backbone interact. energy: -0.136 local terms energy: -601.794763 where: bonds (distance) C4'-P energy: -113.034 bonds (distance) P-C4' energy: -93.481 flat angles C4'-P-C4' energy: -134.944 flat angles P-C4'-P energy: -79.602 tors. eta vs tors. theta energy: -180.735 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -2013.322532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.322532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.975142 (E_RNA) where: Base-Base interactions energy: -1464.020 where: short stacking energy: -579.481 Base-Backbone interact. energy: -2.031 local terms energy: -556.924402 where: bonds (distance) C4'-P energy: -96.074 bonds (distance) P-C4' energy: -105.609 flat angles C4'-P-C4' energy: -107.201 flat angles P-C4'-P energy: -79.951 tors. eta vs tors. theta energy: -168.089 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2564.408088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.408088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.982773 (E_RNA) where: Base-Base interactions energy: -1837.089 where: short stacking energy: -750.482 Base-Backbone interact. energy: -1.183 local terms energy: -727.710610 where: bonds (distance) C4'-P energy: -135.055 bonds (distance) P-C4' energy: -122.930 flat angles C4'-P-C4' energy: -146.623 flat angles P-C4'-P energy: -105.487 tors. eta vs tors. theta energy: -217.616 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2524.981856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.981856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.114813 (E_RNA) where: Base-Base interactions energy: -1810.012 where: short stacking energy: -753.780 Base-Backbone interact. energy: -0.743 local terms energy: -715.359891 where: bonds (distance) C4'-P energy: -115.934 bonds (distance) P-C4' energy: -128.521 flat angles C4'-P-C4' energy: -151.402 flat angles P-C4'-P energy: -107.910 tors. eta vs tors. theta energy: -211.593 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2470.673608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.673608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.277647 (E_RNA) where: Base-Base interactions energy: -1782.205 where: short stacking energy: -728.361 Base-Backbone interact. energy: -1.206 local terms energy: -689.867136 where: bonds (distance) C4'-P energy: -118.861 bonds (distance) P-C4' energy: -130.198 flat angles C4'-P-C4' energy: -148.398 flat angles P-C4'-P energy: -84.218 tors. eta vs tors. theta energy: -208.193 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2393.729942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.729942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.094622 (E_RNA) where: Base-Base interactions energy: -1712.507 where: short stacking energy: -713.393 Base-Backbone interact. energy: -2.947 local terms energy: -681.640397 where: bonds (distance) C4'-P energy: -115.858 bonds (distance) P-C4' energy: -117.324 flat angles C4'-P-C4' energy: -147.736 flat angles P-C4'-P energy: -89.669 tors. eta vs tors. theta energy: -211.053 Dist. restrs. and SS energy: 3.365 (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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2337.739625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.739625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.701927 (E_RNA) where: Base-Base interactions energy: -1676.168 where: short stacking energy: -694.638 Base-Backbone interact. energy: -2.142 local terms energy: -665.392021 where: bonds (distance) C4'-P energy: -110.335 bonds (distance) P-C4' energy: -124.535 flat angles C4'-P-C4' energy: -133.251 flat angles P-C4'-P energy: -94.348 tors. eta vs tors. theta energy: -202.923 Dist. restrs. and SS energy: 5.962 (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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2310.231634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.231634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.894626 (E_RNA) where: Base-Base interactions energy: -1671.614 where: short stacking energy: -670.775 Base-Backbone interact. energy: -2.572 local terms energy: -642.708432 where: bonds (distance) C4'-P energy: -108.597 bonds (distance) P-C4' energy: -105.655 flat angles C4'-P-C4' energy: -140.162 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -196.964 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2244.949986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.949986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.196175 (E_RNA) where: Base-Base interactions energy: -1633.672 where: short stacking energy: -673.548 Base-Backbone interact. energy: -2.499 local terms energy: -612.025692 where: bonds (distance) C4'-P energy: -83.566 bonds (distance) P-C4' energy: -114.039 flat angles C4'-P-C4' energy: -139.871 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -186.556 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2190.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.234041 (E_RNA) where: Base-Base interactions energy: -1619.330 where: short stacking energy: -662.912 Base-Backbone interact. energy: 4.935 local terms energy: -584.839036 where: bonds (distance) C4'-P energy: -90.960 bonds (distance) P-C4' energy: -102.824 flat angles C4'-P-C4' energy: -127.461 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: -192.595 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2090.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.382960 (E_RNA) where: Base-Base interactions energy: -1524.923 where: short stacking energy: -634.972 Base-Backbone interact. energy: -1.687 local terms energy: -567.773454 where: bonds (distance) C4'-P energy: -98.822 bonds (distance) P-C4' energy: -87.836 flat angles C4'-P-C4' energy: -120.641 flat angles P-C4'-P energy: -82.782 tors. eta vs tors. theta energy: -177.692 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. 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: -2027.868907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.868907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.571972 (E_RNA) where: Base-Base interactions energy: -1461.292 where: short stacking energy: -613.765 Base-Backbone interact. energy: -0.711 local terms energy: -570.568585 where: bonds (distance) C4'-P energy: -81.641 bonds (distance) P-C4' energy: -114.165 flat angles C4'-P-C4' energy: -121.247 flat angles P-C4'-P energy: -77.022 tors. eta vs tors. theta energy: -176.494 Dist. restrs. and SS energy: 4.703 (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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2559.205084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.205084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.053617 (E_RNA) where: Base-Base interactions energy: -1848.389 where: short stacking energy: -774.707 Base-Backbone interact. energy: -4.507 local terms energy: -708.157671 where: bonds (distance) C4'-P energy: -115.632 bonds (distance) P-C4' energy: -124.560 flat angles C4'-P-C4' energy: -147.784 flat angles P-C4'-P energy: -101.756 tors. eta vs tors. theta energy: -218.425 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2524.038706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.038706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.363993 (E_RNA) where: Base-Base interactions energy: -1807.838 where: short stacking energy: -754.956 Base-Backbone interact. energy: -2.169 local terms energy: -716.356874 where: bonds (distance) C4'-P energy: -133.038 bonds (distance) P-C4' energy: -129.337 flat angles C4'-P-C4' energy: -143.809 flat angles P-C4'-P energy: -99.486 tors. eta vs tors. theta energy: -210.687 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2471.669371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.669371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.189027 (E_RNA) where: Base-Base interactions energy: -1794.384 where: short stacking energy: -739.723 Base-Backbone interact. energy: -3.811 local terms energy: -677.993444 where: bonds (distance) C4'-P energy: -110.668 bonds (distance) P-C4' energy: -112.351 flat angles C4'-P-C4' energy: -140.093 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -222.038 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2391.209482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.209482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.319452 (E_RNA) where: Base-Base interactions energy: -1720.134 where: short stacking energy: -681.443 Base-Backbone interact. energy: 1.645 local terms energy: -676.829789 where: bonds (distance) C4'-P energy: -110.340 bonds (distance) P-C4' energy: -123.415 flat angles C4'-P-C4' energy: -141.214 flat angles P-C4'-P energy: -95.055 tors. eta vs tors. theta energy: -206.806 Dist. restrs. and SS energy: 4.110 (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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2335.975272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.975272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.251369 (E_RNA) where: Base-Base interactions energy: -1679.998 where: short stacking energy: -681.126 Base-Backbone interact. energy: -0.887 local terms energy: -663.367039 where: bonds (distance) C4'-P energy: -114.337 bonds (distance) P-C4' energy: -117.081 flat angles C4'-P-C4' energy: -153.301 flat angles P-C4'-P energy: -82.595 tors. eta vs tors. theta energy: -196.053 Dist. restrs. and SS energy: 8.276 (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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2322.832909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.832909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.686696 (E_RNA) where: Base-Base interactions energy: -1662.259 where: short stacking energy: -682.655 Base-Backbone interact. energy: -2.868 local terms energy: -665.558759 where: bonds (distance) C4'-P energy: -119.215 bonds (distance) P-C4' energy: -117.836 flat angles C4'-P-C4' energy: -132.162 flat angles P-C4'-P energy: -90.751 tors. eta vs tors. theta energy: -205.595 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2189.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.185319 (E_RNA) where: Base-Base interactions energy: -1564.191 where: short stacking energy: -659.632 Base-Backbone interact. energy: 0.270 local terms energy: -631.264344 where: bonds (distance) C4'-P energy: -102.220 bonds (distance) P-C4' energy: -102.551 flat angles C4'-P-C4' energy: -147.098 flat angles P-C4'-P energy: -81.878 tors. eta vs tors. theta energy: -197.517 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2216.627162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.627162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.153904 (E_RNA) where: Base-Base interactions energy: -1611.998 where: short stacking energy: -676.770 Base-Backbone interact. energy: 0.538 local terms energy: -611.694528 where: bonds (distance) C4'-P energy: -100.811 bonds (distance) P-C4' energy: -98.170 flat angles C4'-P-C4' energy: -137.003 flat angles P-C4'-P energy: -83.748 tors. eta vs tors. theta energy: -191.962 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2034.249970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.241305 (E_RNA) where: Base-Base interactions energy: -1453.554 where: short stacking energy: -585.109 Base-Backbone interact. energy: -1.873 local terms energy: -582.814556 where: bonds (distance) C4'-P energy: -87.809 bonds (distance) P-C4' energy: -115.598 flat angles C4'-P-C4' energy: -119.159 flat angles P-C4'-P energy: -83.568 tors. eta vs tors. theta energy: -176.681 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -2042.659966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.659966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.662322 (E_RNA) where: Base-Base interactions energy: -1467.565 where: short stacking energy: -590.951 Base-Backbone interact. energy: -0.487 local terms energy: -579.610435 where: bonds (distance) C4'-P energy: -102.182 bonds (distance) P-C4' energy: -115.554 flat angles C4'-P-C4' energy: -115.647 flat angles P-C4'-P energy: -75.466 tors. eta vs tors. theta energy: -170.761 Dist. restrs. and SS energy: 5.002 (S_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: 494 Temperature: 0.900000 Total energy: -2576.765411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.765411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.623464 (E_RNA) where: Base-Base interactions energy: -1827.744 where: short stacking energy: -748.466 Base-Backbone interact. energy: -1.121 local terms energy: -749.758415 where: bonds (distance) C4'-P energy: -138.266 bonds (distance) P-C4' energy: -130.977 flat angles C4'-P-C4' energy: -158.878 flat angles P-C4'-P energy: -94.946 tors. eta vs tors. theta energy: -226.692 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2513.463536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.463536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.508634 (E_RNA) where: Base-Base interactions energy: -1813.077 where: short stacking energy: -724.771 Base-Backbone interact. energy: -4.706 local terms energy: -697.725630 where: bonds (distance) C4'-P energy: -117.978 bonds (distance) P-C4' energy: -123.650 flat angles C4'-P-C4' energy: -139.561 flat angles P-C4'-P energy: -109.756 tors. eta vs tors. theta energy: -206.780 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: 494 Temperature: 1.000000 Total energy: -2477.834349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.834349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.583868 (E_RNA) where: Base-Base interactions energy: -1796.039 where: short stacking energy: -748.236 Base-Backbone interact. energy: -1.609 local terms energy: -683.935726 where: bonds (distance) C4'-P energy: -110.064 bonds (distance) P-C4' energy: -108.726 flat angles C4'-P-C4' energy: -148.636 flat angles P-C4'-P energy: -100.532 tors. eta vs tors. theta energy: -215.978 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: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2417.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.453725 (E_RNA) where: Base-Base interactions energy: -1739.011 where: short stacking energy: -728.490 Base-Backbone interact. energy: 0.483 local terms energy: -681.924886 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -116.524 flat angles C4'-P-C4' energy: -139.992 flat angles P-C4'-P energy: -108.134 tors. eta vs tors. theta energy: -198.032 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2365.120516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.120516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.428623 (E_RNA) where: Base-Base interactions energy: -1718.461 where: short stacking energy: -720.763 Base-Backbone interact. energy: -1.888 local terms energy: -649.079813 where: bonds (distance) C4'-P energy: -90.334 bonds (distance) P-C4' energy: -118.376 flat angles C4'-P-C4' energy: -147.904 flat angles P-C4'-P energy: -92.562 tors. eta vs tors. theta energy: -199.904 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2313.974850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.974850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.963278 (E_RNA) where: Base-Base interactions energy: -1666.538 where: short stacking energy: -673.441 Base-Backbone interact. energy: 0.560 local terms energy: -651.985538 where: bonds (distance) C4'-P energy: -115.665 bonds (distance) P-C4' energy: -112.526 flat angles C4'-P-C4' energy: -139.405 flat angles P-C4'-P energy: -87.883 tors. eta vs tors. theta energy: -196.506 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2219.309131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.309131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.900077 (E_RNA) where: Base-Base interactions energy: -1597.857 where: short stacking energy: -651.496 Base-Backbone interact. energy: 3.263 local terms energy: -632.306005 where: bonds (distance) C4'-P energy: -119.445 bonds (distance) P-C4' energy: -113.949 flat angles C4'-P-C4' energy: -125.857 flat angles P-C4'-P energy: -90.619 tors. eta vs tors. theta energy: -182.437 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -2180.841229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.841229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.597420 (E_RNA) where: Base-Base interactions energy: -1563.025 where: short stacking energy: -651.585 Base-Backbone interact. energy: 4.239 local terms energy: -625.812135 where: bonds (distance) C4'-P energy: -101.782 bonds (distance) P-C4' energy: -122.290 flat angles C4'-P-C4' energy: -133.013 flat angles P-C4'-P energy: -88.981 tors. eta vs tors. theta energy: -179.746 Dist. restrs. and SS energy: 3.756 (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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2079.737895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.737895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.107432 (E_RNA) where: Base-Base interactions energy: -1507.183 where: short stacking energy: -587.895 Base-Backbone interact. energy: -2.413 local terms energy: -577.511890 where: bonds (distance) C4'-P energy: -94.163 bonds (distance) P-C4' energy: -99.437 flat angles C4'-P-C4' energy: -128.221 flat angles P-C4'-P energy: -76.009 tors. eta vs tors. theta energy: -179.682 Dist. restrs. and SS energy: 7.370 (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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -2018.068926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.068926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.012838 (E_RNA) where: Base-Base interactions energy: -1477.517 where: short stacking energy: -555.986 Base-Backbone interact. energy: 1.288 local terms energy: -549.784055 where: bonds (distance) C4'-P energy: -83.229 bonds (distance) P-C4' energy: -113.607 flat angles C4'-P-C4' energy: -118.261 flat angles P-C4'-P energy: -74.669 tors. eta vs tors. theta energy: -160.019 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2593.439050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.439050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.961186 (E_RNA) where: Base-Base interactions energy: -1855.228 where: short stacking energy: -776.352 Base-Backbone interact. energy: -1.126 local terms energy: -740.607409 where: bonds (distance) C4'-P energy: -133.743 bonds (distance) P-C4' energy: -132.355 flat angles C4'-P-C4' energy: -148.863 flat angles P-C4'-P energy: -100.969 tors. eta vs tors. theta energy: -224.677 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2519.436743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.436743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.109851 (E_RNA) where: Base-Base interactions energy: -1829.888 where: short stacking energy: -741.439 Base-Backbone interact. energy: -2.263 local terms energy: -689.958796 where: bonds (distance) C4'-P energy: -110.249 bonds (distance) P-C4' energy: -120.183 flat angles C4'-P-C4' energy: -159.669 flat angles P-C4'-P energy: -89.807 tors. eta vs tors. theta energy: -210.051 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: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2465.008420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.008420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.991694 (E_RNA) where: Base-Base interactions energy: -1760.998 where: short stacking energy: -721.317 Base-Backbone interact. energy: -3.156 local terms energy: -703.837646 where: bonds (distance) C4'-P energy: -120.439 bonds (distance) P-C4' energy: -128.664 flat angles C4'-P-C4' energy: -150.236 flat angles P-C4'-P energy: -90.571 tors. eta vs tors. theta energy: -213.928 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2386.564476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.564476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.096100 (E_RNA) where: Base-Base interactions energy: -1733.831 where: short stacking energy: -705.165 Base-Backbone interact. energy: -1.990 local terms energy: -653.275202 where: bonds (distance) C4'-P energy: -105.807 bonds (distance) P-C4' energy: -123.110 flat angles C4'-P-C4' energy: -139.273 flat angles P-C4'-P energy: -84.584 tors. eta vs tors. theta energy: -200.501 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2348.905821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.905821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.434607 (E_RNA) where: Base-Base interactions energy: -1703.310 where: short stacking energy: -692.642 Base-Backbone interact. energy: -0.194 local terms energy: -652.930590 where: bonds (distance) C4'-P energy: -102.061 bonds (distance) P-C4' energy: -119.019 flat angles C4'-P-C4' energy: -145.659 flat angles P-C4'-P energy: -85.911 tors. eta vs tors. theta energy: -200.281 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2338.208370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.208370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.768807 (E_RNA) where: Base-Base interactions energy: -1688.024 where: short stacking energy: -694.455 Base-Backbone interact. energy: -0.049 local terms energy: -654.695224 where: bonds (distance) C4'-P energy: -114.931 bonds (distance) P-C4' energy: -106.249 flat angles C4'-P-C4' energy: -143.110 flat angles P-C4'-P energy: -86.598 tors. eta vs tors. theta energy: -203.808 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2220.527867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.527867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.895865 (E_RNA) where: Base-Base interactions energy: -1612.878 where: short stacking energy: -673.908 Base-Backbone interact. energy: -0.098 local terms energy: -611.919883 where: bonds (distance) C4'-P energy: -110.534 bonds (distance) P-C4' energy: -89.749 flat angles C4'-P-C4' energy: -135.855 flat angles P-C4'-P energy: -73.745 tors. eta vs tors. theta energy: -202.037 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: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2166.741791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.540861 (E_RNA) where: Base-Base interactions energy: -1559.119 where: short stacking energy: -661.392 Base-Backbone interact. energy: -2.736 local terms energy: -611.686133 where: bonds (distance) C4'-P energy: -96.876 bonds (distance) P-C4' energy: -103.652 flat angles C4'-P-C4' energy: -132.310 flat angles P-C4'-P energy: -85.109 tors. eta vs tors. theta energy: -193.739 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2097.365289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.365289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.742797 (E_RNA) where: Base-Base interactions energy: -1537.480 where: short stacking energy: -620.169 Base-Backbone interact. energy: 0.237 local terms energy: -563.500394 where: bonds (distance) C4'-P energy: -75.868 bonds (distance) P-C4' energy: -91.105 flat angles C4'-P-C4' energy: -129.845 flat angles P-C4'-P energy: -85.882 tors. eta vs tors. theta energy: -180.800 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: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1993.127402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.127402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.908001 (E_RNA) where: Base-Base interactions energy: -1440.433 where: short stacking energy: -560.354 Base-Backbone interact. energy: -0.685 local terms energy: -559.789633 where: bonds (distance) C4'-P energy: -103.909 bonds (distance) P-C4' energy: -96.378 flat angles C4'-P-C4' energy: -115.236 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -171.899 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2575.808243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.808243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.519318 (E_RNA) where: Base-Base interactions energy: -1825.806 where: short stacking energy: -755.027 Base-Backbone interact. energy: -1.688 local terms energy: -751.024896 where: bonds (distance) C4'-P energy: -127.100 bonds (distance) P-C4' energy: -137.496 flat angles C4'-P-C4' energy: -154.111 flat angles P-C4'-P energy: -106.944 tors. eta vs tors. theta energy: -225.374 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2518.773622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.773622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.486141 (E_RNA) where: Base-Base interactions energy: -1806.971 where: short stacking energy: -747.505 Base-Backbone interact. energy: -1.946 local terms energy: -712.569354 where: bonds (distance) C4'-P energy: -120.888 bonds (distance) P-C4' energy: -125.858 flat angles C4'-P-C4' energy: -148.884 flat angles P-C4'-P energy: -106.089 tors. eta vs tors. theta energy: -210.850 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2468.926434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.600186 (E_RNA) where: Base-Base interactions energy: -1783.631 where: short stacking energy: -719.178 Base-Backbone interact. energy: -2.772 local terms energy: -685.196779 where: bonds (distance) C4'-P energy: -128.056 bonds (distance) P-C4' energy: -123.063 flat angles C4'-P-C4' energy: -137.384 flat angles P-C4'-P energy: -87.577 tors. eta vs tors. theta energy: -209.116 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2367.035006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.035006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.314324 (E_RNA) where: Base-Base interactions energy: -1700.517 where: short stacking energy: -707.659 Base-Backbone interact. energy: -3.286 local terms energy: -666.510575 where: bonds (distance) C4'-P energy: -114.194 bonds (distance) P-C4' energy: -125.225 flat angles C4'-P-C4' energy: -143.452 flat angles P-C4'-P energy: -77.786 tors. eta vs tors. theta energy: -205.853 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2390.876879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.876879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.025827 (E_RNA) where: Base-Base interactions energy: -1689.823 where: short stacking energy: -692.525 Base-Backbone interact. energy: -2.514 local terms energy: -702.688202 where: bonds (distance) C4'-P energy: -123.694 bonds (distance) P-C4' energy: -136.072 flat angles C4'-P-C4' energy: -147.579 flat angles P-C4'-P energy: -93.124 tors. eta vs tors. theta energy: -202.219 Dist. restrs. and SS energy: 4.149 (S_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: 496 Temperature: 1.150000 Total energy: -2274.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.966656 (E_RNA) where: Base-Base interactions energy: -1635.597 where: short stacking energy: -674.197 Base-Backbone interact. energy: 2.626 local terms energy: -644.995096 where: bonds (distance) C4'-P energy: -100.716 bonds (distance) P-C4' energy: -120.578 flat angles C4'-P-C4' energy: -140.873 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -199.235 Dist. restrs. and SS energy: 3.668 (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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2249.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.102708 (E_RNA) where: Base-Base interactions energy: -1615.982 where: short stacking energy: -659.687 Base-Backbone interact. energy: -1.914 local terms energy: -634.207363 where: bonds (distance) C4'-P energy: -109.495 bonds (distance) P-C4' energy: -109.150 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -85.531 tors. eta vs tors. theta energy: -194.420 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: 496 Temperature: 1.250000 Total energy: -2147.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.473983 (E_RNA) where: Base-Base interactions energy: -1567.228 where: short stacking energy: -636.225 Base-Backbone interact. energy: -0.291 local terms energy: -583.955613 where: bonds (distance) C4'-P energy: -102.272 bonds (distance) P-C4' energy: -94.214 flat angles C4'-P-C4' energy: -131.903 flat angles P-C4'-P energy: -77.823 tors. eta vs tors. theta energy: -177.744 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -2072.199075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.199075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.539283 (E_RNA) where: Base-Base interactions energy: -1501.030 where: short stacking energy: -625.221 Base-Backbone interact. energy: -0.926 local terms energy: -578.583899 where: bonds (distance) C4'-P energy: -99.122 bonds (distance) P-C4' energy: -109.685 flat angles C4'-P-C4' energy: -128.293 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -180.687 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -2078.827584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.169444 (E_RNA) where: Base-Base interactions energy: -1516.954 where: short stacking energy: -601.889 Base-Backbone interact. energy: -3.240 local terms energy: -561.975398 where: bonds (distance) C4'-P energy: -98.458 bonds (distance) P-C4' energy: -88.854 flat angles C4'-P-C4' energy: -122.357 flat angles P-C4'-P energy: -77.198 tors. eta vs tors. theta energy: -175.107 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: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2578.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.299403 (E_RNA) where: Base-Base interactions energy: -1828.101 where: short stacking energy: -770.838 Base-Backbone interact. energy: -3.622 local terms energy: -748.576499 where: bonds (distance) C4'-P energy: -121.809 bonds (distance) P-C4' energy: -135.763 flat angles C4'-P-C4' energy: -156.285 flat angles P-C4'-P energy: -112.176 tors. eta vs tors. theta energy: -222.544 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2496.090099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.090099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.529740 (E_RNA) where: Base-Base interactions energy: -1789.674 where: short stacking energy: -743.675 Base-Backbone interact. energy: -3.167 local terms energy: -706.688545 where: bonds (distance) C4'-P energy: -126.559 bonds (distance) P-C4' energy: -117.611 flat angles C4'-P-C4' energy: -145.869 flat angles P-C4'-P energy: -96.344 tors. eta vs tors. theta energy: -220.305 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: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2473.275184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.275184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.167330 (E_RNA) where: Base-Base interactions energy: -1794.116 where: short stacking energy: -736.668 Base-Backbone interact. energy: 2.177 local terms energy: -684.228019 where: bonds (distance) C4'-P energy: -118.697 bonds (distance) P-C4' energy: -115.567 flat angles C4'-P-C4' energy: -144.386 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -211.737 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: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2404.307699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.307699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.339226 (E_RNA) where: Base-Base interactions energy: -1750.135 where: short stacking energy: -722.935 Base-Backbone interact. energy: -0.895 local terms energy: -657.308243 where: bonds (distance) C4'-P energy: -112.805 bonds (distance) P-C4' energy: -110.459 flat angles C4'-P-C4' energy: -137.199 flat angles P-C4'-P energy: -86.910 tors. eta vs tors. theta energy: -209.936 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: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2392.323129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.323129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.313499 (E_RNA) where: Base-Base interactions energy: -1687.575 where: short stacking energy: -710.737 Base-Backbone interact. energy: -1.063 local terms energy: -707.674974 where: bonds (distance) C4'-P energy: -134.954 bonds (distance) P-C4' energy: -124.949 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -97.738 tors. eta vs tors. theta energy: -202.718 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: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2285.935743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.848182 (E_RNA) where: Base-Base interactions energy: -1651.198 where: short stacking energy: -697.455 Base-Backbone interact. energy: -2.727 local terms energy: -636.922906 where: bonds (distance) C4'-P energy: -98.255 bonds (distance) P-C4' energy: -108.768 flat angles C4'-P-C4' energy: -141.902 flat angles P-C4'-P energy: -82.536 tors. eta vs tors. theta energy: -205.462 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2261.323403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.323403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.719038 (E_RNA) where: Base-Base interactions energy: -1612.925 where: short stacking energy: -663.744 Base-Backbone interact. energy: -2.260 local terms energy: -649.533299 where: bonds (distance) C4'-P energy: -117.739 bonds (distance) P-C4' energy: -119.229 flat angles C4'-P-C4' energy: -127.595 flat angles P-C4'-P energy: -86.351 tors. eta vs tors. theta energy: -198.619 Dist. restrs. and SS energy: 3.396 (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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2171.535713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.535713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.701387 (E_RNA) where: Base-Base interactions energy: -1557.747 where: short stacking energy: -623.537 Base-Backbone interact. energy: -2.108 local terms energy: -614.846249 where: bonds (distance) C4'-P energy: -115.294 bonds (distance) P-C4' energy: -111.229 flat angles C4'-P-C4' energy: -129.096 flat angles P-C4'-P energy: -74.608 tors. eta vs tors. theta energy: -184.620 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -2102.636092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.636092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.397674 (E_RNA) where: Base-Base interactions energy: -1507.287 where: short stacking energy: -605.392 Base-Backbone interact. energy: -4.445 local terms energy: -595.665600 where: bonds (distance) C4'-P energy: -116.195 bonds (distance) P-C4' energy: -91.718 flat angles C4'-P-C4' energy: -125.654 flat angles P-C4'-P energy: -85.858 tors. eta vs tors. theta energy: -176.240 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -2091.520245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.520245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.229284 (E_RNA) where: Base-Base interactions energy: -1510.767 where: short stacking energy: -584.399 Base-Backbone interact. energy: -1.408 local terms energy: -583.054139 where: bonds (distance) C4'-P energy: -106.049 bonds (distance) P-C4' energy: -92.413 flat angles C4'-P-C4' energy: -122.963 flat angles P-C4'-P energy: -85.897 tors. eta vs tors. theta energy: -175.733 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2568.218268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.218268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.784941 (E_RNA) where: Base-Base interactions energy: -1828.349 where: short stacking energy: -769.967 Base-Backbone interact. energy: -1.392 local terms energy: -741.044000 where: bonds (distance) C4'-P energy: -141.284 bonds (distance) P-C4' energy: -123.227 flat angles C4'-P-C4' energy: -158.603 flat angles P-C4'-P energy: -99.963 tors. eta vs tors. theta energy: -217.967 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2512.378900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.378900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.271139 (E_RNA) where: Base-Base interactions energy: -1807.429 where: short stacking energy: -744.941 Base-Backbone interact. energy: 0.656 local terms energy: -708.498669 where: bonds (distance) C4'-P energy: -124.468 bonds (distance) P-C4' energy: -131.746 flat angles C4'-P-C4' energy: -154.637 flat angles P-C4'-P energy: -82.087 tors. eta vs tors. theta energy: -215.561 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2448.941355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.941355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.859790 (E_RNA) where: Base-Base interactions energy: -1752.492 where: short stacking energy: -718.287 Base-Backbone interact. energy: -2.956 local terms energy: -697.412425 where: bonds (distance) C4'-P energy: -121.627 bonds (distance) P-C4' energy: -124.703 flat angles C4'-P-C4' energy: -142.459 flat angles P-C4'-P energy: -98.721 tors. eta vs tors. theta energy: -209.902 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: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2451.032283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.032283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.751204 (E_RNA) where: Base-Base interactions energy: -1744.745 where: short stacking energy: -710.638 Base-Backbone interact. energy: -1.690 local terms energy: -708.316576 where: bonds (distance) C4'-P energy: -114.404 bonds (distance) P-C4' energy: -123.360 flat angles C4'-P-C4' energy: -157.876 flat angles P-C4'-P energy: -98.545 tors. eta vs tors. theta energy: -214.132 Dist. restrs. and SS energy: 3.719 (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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2328.426297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.426297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.412982 (E_RNA) where: Base-Base interactions energy: -1707.943 where: short stacking energy: -696.577 Base-Backbone interact. energy: -2.785 local terms energy: -620.685122 where: bonds (distance) C4'-P energy: -97.350 bonds (distance) P-C4' energy: -116.018 flat angles C4'-P-C4' energy: -124.608 flat angles P-C4'-P energy: -84.398 tors. eta vs tors. theta energy: -198.311 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2301.136916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.136916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.661351 (E_RNA) where: Base-Base interactions energy: -1637.753 where: short stacking energy: -649.353 Base-Backbone interact. energy: 3.138 local terms energy: -671.046468 where: bonds (distance) C4'-P energy: -114.715 bonds (distance) P-C4' energy: -119.881 flat angles C4'-P-C4' energy: -140.470 flat angles P-C4'-P energy: -86.672 tors. eta vs tors. theta energy: -209.308 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2222.340395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.340395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.595818 (E_RNA) where: Base-Base interactions energy: -1595.116 where: short stacking energy: -644.662 Base-Backbone interact. energy: -2.122 local terms energy: -630.357393 where: bonds (distance) C4'-P energy: -105.267 bonds (distance) P-C4' energy: -121.946 flat angles C4'-P-C4' energy: -128.280 flat angles P-C4'-P energy: -82.044 tors. eta vs tors. theta energy: -192.820 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: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2154.501227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.501227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.328308 (E_RNA) where: Base-Base interactions energy: -1563.986 where: short stacking energy: -646.549 Base-Backbone interact. energy: -0.415 local terms energy: -596.927076 where: bonds (distance) C4'-P energy: -113.663 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -139.948 flat angles P-C4'-P energy: -80.974 tors. eta vs tors. theta energy: -189.117 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -2136.454098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.454098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.910006 (E_RNA) where: Base-Base interactions energy: -1552.325 where: short stacking energy: -621.287 Base-Backbone interact. energy: -0.009 local terms energy: -594.576028 where: bonds (distance) C4'-P energy: -99.253 bonds (distance) P-C4' energy: -114.201 flat angles C4'-P-C4' energy: -122.228 flat angles P-C4'-P energy: -69.150 tors. eta vs tors. theta energy: -189.743 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -2068.964956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.964956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.938278 (E_RNA) where: Base-Base interactions energy: -1504.156 where: short stacking energy: -589.968 Base-Backbone interact. energy: -0.001 local terms energy: -573.781261 where: bonds (distance) C4'-P energy: -101.271 bonds (distance) P-C4' energy: -89.250 flat angles C4'-P-C4' energy: -130.563 flat angles P-C4'-P energy: -68.455 tors. eta vs tors. theta energy: -184.242 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2572.333684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.333684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.725486 (E_RNA) where: Base-Base interactions energy: -1828.217 where: short stacking energy: -740.586 Base-Backbone interact. energy: -0.623 local terms energy: -746.885402 where: bonds (distance) C4'-P energy: -134.907 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -163.525 flat angles P-C4'-P energy: -106.230 tors. eta vs tors. theta energy: -218.158 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: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2504.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.125919 (E_RNA) where: Base-Base interactions energy: -1795.737 where: short stacking energy: -743.956 Base-Backbone interact. energy: -0.584 local terms energy: -711.805123 where: bonds (distance) C4'-P energy: -123.776 bonds (distance) P-C4' energy: -129.356 flat angles C4'-P-C4' energy: -147.248 flat angles P-C4'-P energy: -100.044 tors. eta vs tors. theta energy: -211.381 Dist. restrs. and SS energy: 3.745 (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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2470.584099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.584099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.726238 (E_RNA) where: Base-Base interactions energy: -1773.189 where: short stacking energy: -716.765 Base-Backbone interact. energy: -2.645 local terms energy: -697.892196 where: bonds (distance) C4'-P energy: -126.225 bonds (distance) P-C4' energy: -118.501 flat angles C4'-P-C4' energy: -144.828 flat angles P-C4'-P energy: -91.841 tors. eta vs tors. theta energy: -216.497 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: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2386.855375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.855375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.208431 (E_RNA) where: Base-Base interactions energy: -1714.903 where: short stacking energy: -701.894 Base-Backbone interact. energy: -3.592 local terms energy: -675.713940 where: bonds (distance) C4'-P energy: -124.600 bonds (distance) P-C4' energy: -127.035 flat angles C4'-P-C4' energy: -149.331 flat angles P-C4'-P energy: -77.406 tors. eta vs tors. theta energy: -197.342 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2354.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.888490 (E_RNA) where: Base-Base interactions energy: -1689.455 where: short stacking energy: -701.317 Base-Backbone interact. energy: 1.330 local terms energy: -668.763229 where: bonds (distance) C4'-P energy: -110.787 bonds (distance) P-C4' energy: -126.269 flat angles C4'-P-C4' energy: -136.422 flat angles P-C4'-P energy: -85.648 tors. eta vs tors. theta energy: -209.638 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2294.678176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.678176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.269067 (E_RNA) where: Base-Base interactions energy: -1663.325 where: short stacking energy: -698.919 Base-Backbone interact. energy: -2.209 local terms energy: -632.735866 where: bonds (distance) C4'-P energy: -103.536 bonds (distance) P-C4' energy: -112.168 flat angles C4'-P-C4' energy: -135.208 flat angles P-C4'-P energy: -83.469 tors. eta vs tors. theta energy: -198.356 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2246.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.633126 (E_RNA) where: Base-Base interactions energy: -1625.037 where: short stacking energy: -661.729 Base-Backbone interact. energy: 0.709 local terms energy: -625.305709 where: bonds (distance) C4'-P energy: -109.196 bonds (distance) P-C4' energy: -107.106 flat angles C4'-P-C4' energy: -121.417 flat angles P-C4'-P energy: -87.761 tors. eta vs tors. theta energy: -199.825 Dist. restrs. and SS energy: 3.325 (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: 499 Temperature: 1.250000 Total energy: -2177.094981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.094981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.100524 (E_RNA) where: Base-Base interactions energy: -1596.309 where: short stacking energy: -657.852 Base-Backbone interact. energy: -1.563 local terms energy: -584.228107 where: bonds (distance) C4'-P energy: -86.479 bonds (distance) P-C4' energy: -95.357 flat angles C4'-P-C4' energy: -123.917 flat angles P-C4'-P energy: -85.402 tors. eta vs tors. theta energy: -193.073 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -2096.168751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.168751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.639856 (E_RNA) where: Base-Base interactions energy: -1505.871 where: short stacking energy: -622.530 Base-Backbone interact. energy: 2.188 local terms energy: -597.956705 where: bonds (distance) C4'-P energy: -97.211 bonds (distance) P-C4' energy: -105.390 flat angles C4'-P-C4' energy: -138.393 flat angles P-C4'-P energy: -74.480 tors. eta vs tors. theta energy: -182.483 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -2021.881726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.881726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.973359 (E_RNA) where: Base-Base interactions energy: -1483.284 where: short stacking energy: -589.183 Base-Backbone interact. energy: 3.787 local terms energy: -551.476313 where: bonds (distance) C4'-P energy: -102.187 bonds (distance) P-C4' energy: -106.466 flat angles C4'-P-C4' energy: -110.691 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -163.555 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2575.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.651719 (E_RNA) where: Base-Base interactions energy: -1833.208 where: short stacking energy: -765.093 Base-Backbone interact. energy: -1.058 local terms energy: -744.386442 where: bonds (distance) C4'-P energy: -134.616 bonds (distance) P-C4' energy: -127.610 flat angles C4'-P-C4' energy: -148.550 flat angles P-C4'-P energy: -106.768 tors. eta vs tors. theta energy: -226.843 Dist. restrs. and SS energy: 3.358 (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: 500 Temperature: 0.950000 Total energy: -2519.889679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.889679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.147300 (E_RNA) where: Base-Base interactions energy: -1791.845 where: short stacking energy: -734.038 Base-Backbone interact. energy: 3.300 local terms energy: -733.603068 where: bonds (distance) C4'-P energy: -125.268 bonds (distance) P-C4' energy: -139.877 flat angles C4'-P-C4' energy: -153.470 flat angles P-C4'-P energy: -95.641 tors. eta vs tors. theta energy: -219.347 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2446.482574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.482574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.838867 (E_RNA) where: Base-Base interactions energy: -1763.416 where: short stacking energy: -702.610 Base-Backbone interact. energy: -1.892 local terms energy: -684.531034 where: bonds (distance) C4'-P energy: -104.634 bonds (distance) P-C4' energy: -129.072 flat angles C4'-P-C4' energy: -148.786 flat angles P-C4'-P energy: -103.916 tors. eta vs tors. theta energy: -198.124 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2415.038759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.038759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.791628 (E_RNA) where: Base-Base interactions energy: -1743.618 where: short stacking energy: -719.003 Base-Backbone interact. energy: -1.579 local terms energy: -671.594499 where: bonds (distance) C4'-P energy: -118.130 bonds (distance) P-C4' energy: -122.731 flat angles C4'-P-C4' energy: -135.878 flat angles P-C4'-P energy: -88.847 tors. eta vs tors. theta energy: -206.008 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: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2348.591347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.435310 (E_RNA) where: Base-Base interactions energy: -1708.119 where: short stacking energy: -687.896 Base-Backbone interact. energy: 5.852 local terms energy: -649.168800 where: bonds (distance) C4'-P energy: -103.555 bonds (distance) P-C4' energy: -117.674 flat angles C4'-P-C4' energy: -135.642 flat angles P-C4'-P energy: -88.713 tors. eta vs tors. theta energy: -203.584 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2314.907345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.907345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.946150 (E_RNA) where: Base-Base interactions energy: -1640.906 where: short stacking energy: -654.226 Base-Backbone interact. energy: -2.457 local terms energy: -676.582580 where: bonds (distance) C4'-P energy: -125.510 bonds (distance) P-C4' energy: -116.932 flat angles C4'-P-C4' energy: -153.561 flat angles P-C4'-P energy: -92.973 tors. eta vs tors. theta energy: -187.606 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2242.049738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.049738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.497860 (E_RNA) where: Base-Base interactions energy: -1630.635 where: short stacking energy: -682.154 Base-Backbone interact. energy: -2.671 local terms energy: -612.191794 where: bonds (distance) C4'-P energy: -110.240 bonds (distance) P-C4' energy: -92.022 flat angles C4'-P-C4' energy: -122.587 flat angles P-C4'-P energy: -85.604 tors. eta vs tors. theta energy: -201.738 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2205.320793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.320793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.567061 (E_RNA) where: Base-Base interactions energy: -1611.781 where: short stacking energy: -669.689 Base-Backbone interact. energy: 1.444 local terms energy: -599.230424 where: bonds (distance) C4'-P energy: -105.581 bonds (distance) P-C4' energy: -112.940 flat angles C4'-P-C4' energy: -121.466 flat angles P-C4'-P energy: -60.399 tors. eta vs tors. theta energy: -198.845 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: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2097.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.205256 (E_RNA) where: Base-Base interactions energy: -1539.638 where: short stacking energy: -610.502 Base-Backbone interact. energy: -3.183 local terms energy: -562.383533 where: bonds (distance) C4'-P energy: -97.735 bonds (distance) P-C4' energy: -75.511 flat angles C4'-P-C4' energy: -126.347 flat angles P-C4'-P energy: -82.410 tors. eta vs tors. theta energy: -180.380 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1993.302523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.992505 (E_RNA) where: Base-Base interactions energy: -1437.999 where: short stacking energy: -585.131 Base-Backbone interact. energy: -3.019 local terms energy: -566.973610 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -97.784 flat angles C4'-P-C4' energy: -126.739 flat angles P-C4'-P energy: -73.185 tors. eta vs tors. theta energy: -179.311 Dist. restrs. and SS energy: 14.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)